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/BECN1-c35b7f29/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BECN1-c35b7f29/inputs/seq.fa: 1 curr_seq: _GCUUUACCUGGUCACCAUGUGAUGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCUUUACCUGGUCACCAUGUGAUGU 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 25 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: 130 n_atoms_counter: 130 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((.((((.(((...))).)))).))_ nucl1: 10, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 9, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 8, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 6, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 5, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 4, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 3, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 1, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 0, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 24 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 25.000000 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/BECN1-c35b7f29/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BECN1-c35b7f29/inputs/seq.fa: 1 curr_seq: _GCUUUACCUGGUCACCAUGUGAUGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCUUUACCUGGUCACCAUGUGAUGU 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 25 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: 130 n_atoms_counter: 130 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((.((((.(((...))).)))).))_ nucl1: 10, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 9, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 8, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 6, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 5, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 4, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 3, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 1, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 0, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 24 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 25.000000 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/BECN1-c35b7f29/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BECN1-c35b7f29/inputs/seq.fa: 1 curr_seq: _GCUUUACCUGGUCACCAUGUGAUGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCUUUACCUGGUCACCAUGUGAUGU 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 25 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: 130 n_atoms_counter: 130 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((.((((.(((...))).)))).))_ nucl1: 10, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 9, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 8, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 6, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 5, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 4, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 3, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 1, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 0, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 24 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 25.000000 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/BECN1-c35b7f29/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BECN1-c35b7f29/inputs/seq.fa: 1 curr_seq: _GCUUUACCUGGUCACCAUGUGAUGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCUUUACCUGGUCACCAUGUGAUGU 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 25 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: 130 n_atoms_counter: 130 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((.((((.(((...))).)))).))_ nucl1: 10, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 9, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 8, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 6, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 5, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 4, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 3, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 1, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 0, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 24 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 25.000000 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/BECN1-c35b7f29/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BECN1-c35b7f29/inputs/seq.fa: 1 curr_seq: _GCUUUACCUGGUCACCAUGUGAUGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCUUUACCUGGUCACCAUGUGAUGU 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 25 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: 130 n_atoms_counter: 130 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((.((((.(((...))).)))).))_ nucl1: 10, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 9, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 8, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 6, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 5, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 4, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 3, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 1, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 0, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 24 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 25.000000 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/BECN1-c35b7f29/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BECN1-c35b7f29/inputs/seq.fa: 1 curr_seq: _GCUUUACCUGGUCACCAUGUGAUGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCUUUACCUGGUCACCAUGUGAUGU 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 25 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: 130 n_atoms_counter: 130 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((.((((.(((...))).)))).))_ nucl1: 10, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 9, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 8, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 6, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 5, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 4, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 3, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 1, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 0, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 24 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 25.000000 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/BECN1-c35b7f29/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BECN1-c35b7f29/inputs/seq.fa: 1 curr_seq: _GCUUUACCUGGUCACCAUGUGAUGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCUUUACCUGGUCACCAUGUGAUGU 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 25 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: 130 n_atoms_counter: 130 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((.((((.(((...))).)))).))_ nucl1: 10, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 9, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 8, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 6, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 5, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 4, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 3, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 1, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 0, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 24 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 25.000000 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/BECN1-c35b7f29/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BECN1-c35b7f29/inputs/seq.fa: 1 curr_seq: _GCUUUACCUGGUCACCAUGUGAUGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCUUUACCUGGUCACCAUGUGAUGU 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 25 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: 130 n_atoms_counter: 130 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((.((((.(((...))).)))).))_ nucl1: 10, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 9, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 8, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 6, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 5, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 4, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 3, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 1, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 0, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 24 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 25.000000 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/BECN1-c35b7f29/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BECN1-c35b7f29/inputs/seq.fa: 1 curr_seq: _GCUUUACCUGGUCACCAUGUGAUGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCUUUACCUGGUCACCAUGUGAUGU 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 25 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: 130 n_atoms_counter: 130 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((.((((.(((...))).)))).))_ nucl1: 10, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 9, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 8, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 6, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 5, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 4, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 3, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 1, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 0, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 24 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 25.000000 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/BECN1-c35b7f29/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BECN1-c35b7f29/inputs/seq.fa: 1 curr_seq: _GCUUUACCUGGUCACCAUGUGAUGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCUUUACCUGGUCACCAUGUGAUGU 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 25 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: 130 n_atoms_counter: 130 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((.((((.(((...))).)))).))_ nucl1: 10, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 9, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 8, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 6, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 5, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 4, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 3, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 1, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 0, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 24 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 25.000000 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: 103.057388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 103.057388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.847455 (E_RNA) where: Base-Base interactions energy: -0.895 where: short stacking energy: -0.895 Base-Backbone interact. energy: -0.000 local terms energy: -92.951928 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: 196.905 (S_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: 1 Temperature: 0.950000 Total energy: 103.057388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 103.057388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.847455 (E_RNA) where: Base-Base interactions energy: -0.895 where: short stacking energy: -0.895 Base-Backbone interact. energy: -0.000 local terms energy: -92.951928 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: 196.905 (S_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: 1 Temperature: 1.000000 Total energy: 103.057388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 103.057388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.847455 (E_RNA) where: Base-Base interactions energy: -0.895 where: short stacking energy: -0.895 Base-Backbone interact. energy: -0.000 local terms energy: -92.951928 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: 196.905 (S_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: 1 Temperature: 1.050000 Total energy: 103.057388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 103.057388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.847455 (E_RNA) where: Base-Base interactions energy: -0.895 where: short stacking energy: -0.895 Base-Backbone interact. energy: -0.000 local terms energy: -92.951928 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: 196.905 (S_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: 1 Temperature: 1.100000 Total energy: 103.057388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 103.057388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.847455 (E_RNA) where: Base-Base interactions energy: -0.895 where: short stacking energy: -0.895 Base-Backbone interact. energy: -0.000 local terms energy: -92.951928 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: 196.905 (S_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: 1 Temperature: 1.150000 Total energy: 103.057388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 103.057388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.847455 (E_RNA) where: Base-Base interactions energy: -0.895 where: short stacking energy: -0.895 Base-Backbone interact. energy: -0.000 local terms energy: -92.951928 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: 196.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 103.057388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 103.057388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.847455 (E_RNA) where: Base-Base interactions energy: -0.895 where: short stacking energy: -0.895 Base-Backbone interact. energy: -0.000 local terms energy: -92.951928 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: 196.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 103.057388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 103.057388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.847455 (E_RNA) where: Base-Base interactions energy: -0.895 where: short stacking energy: -0.895 Base-Backbone interact. energy: -0.000 local terms energy: -92.951928 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: 196.905 (S_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: 1 Temperature: 1.300000 Total energy: 103.057388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 103.057388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.847455 (E_RNA) where: Base-Base interactions energy: -0.895 where: short stacking energy: -0.895 Base-Backbone interact. energy: -0.000 local terms energy: -92.951928 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: 196.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 103.057388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 103.057388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.847455 (E_RNA) where: Base-Base interactions energy: -0.895 where: short stacking energy: -0.895 Base-Backbone interact. energy: -0.000 local terms energy: -92.951928 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: 196.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -251.897585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.897585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.261575 (E_RNA) where: Base-Base interactions energy: -177.147 where: short stacking energy: -72.499 Base-Backbone interact. energy: -0.022 local terms energy: -75.093174 where: bonds (distance) C4'-P energy: -13.388 bonds (distance) P-C4' energy: -18.164 flat angles C4'-P-C4' energy: -14.135 flat angles P-C4'-P energy: -9.813 tors. eta vs tors. theta energy: -19.593 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: 2 Temperature: 0.950000 Total energy: -209.980137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.980137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.386369 (E_RNA) where: Base-Base interactions energy: -138.618 where: short stacking energy: -52.970 Base-Backbone interact. energy: -0.134 local terms energy: -73.634036 where: bonds (distance) C4'-P energy: -14.104 bonds (distance) P-C4' energy: -21.638 flat angles C4'-P-C4' energy: -19.557 flat angles P-C4'-P energy: -2.598 tors. eta vs tors. theta energy: -15.737 Dist. restrs. and SS energy: 2.406 (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: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -227.439896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.439896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.916458 (E_RNA) where: Base-Base interactions energy: -158.549 where: short stacking energy: -64.315 Base-Backbone interact. energy: -0.311 local terms energy: -72.056280 where: bonds (distance) C4'-P energy: -14.371 bonds (distance) P-C4' energy: -17.641 flat angles C4'-P-C4' energy: -14.027 flat angles P-C4'-P energy: -12.621 tors. eta vs tors. theta energy: -13.396 Dist. restrs. and SS energy: 3.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -247.599941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.599941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.790569 (E_RNA) where: Base-Base interactions energy: -168.884 where: short stacking energy: -58.135 Base-Backbone interact. energy: -0.843 local terms energy: -78.063563 where: bonds (distance) C4'-P energy: -15.121 bonds (distance) P-C4' energy: -13.497 flat angles C4'-P-C4' energy: -19.461 flat angles P-C4'-P energy: -11.581 tors. eta vs tors. theta energy: -18.404 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -191.046371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.046371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.938265 (E_RNA) where: Base-Base interactions energy: -126.976 where: short stacking energy: -46.579 Base-Backbone interact. energy: -0.874 local terms energy: -66.088588 where: bonds (distance) C4'-P energy: -16.388 bonds (distance) P-C4' energy: -17.713 flat angles C4'-P-C4' energy: -13.203 flat angles P-C4'-P energy: -9.219 tors. eta vs tors. theta energy: -9.565 Dist. restrs. and SS energy: 2.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -195.159606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.159606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.929710 (E_RNA) where: Base-Base interactions energy: -131.548 where: short stacking energy: -58.151 Base-Backbone interact. energy: -0.136 local terms energy: -67.245853 where: bonds (distance) C4'-P energy: -11.804 bonds (distance) P-C4' energy: -14.999 flat angles C4'-P-C4' energy: -15.969 flat angles P-C4'-P energy: -6.852 tors. eta vs tors. theta energy: -17.621 Dist. restrs. and SS energy: 3.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -215.128207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.128207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.010345 (E_RNA) where: Base-Base interactions energy: -150.013 where: short stacking energy: -60.175 Base-Backbone interact. energy: -0.120 local terms energy: -65.877281 where: bonds (distance) C4'-P energy: -12.213 bonds (distance) P-C4' energy: -14.043 flat angles C4'-P-C4' energy: -12.241 flat angles P-C4'-P energy: -9.764 tors. eta vs tors. theta energy: -17.617 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -138.722890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.722890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.784653 (E_RNA) where: Base-Base interactions energy: -85.506 where: short stacking energy: -43.862 Base-Backbone interact. energy: -0.407 local terms energy: -58.871349 where: bonds (distance) C4'-P energy: -18.647 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -10.372 flat angles P-C4'-P energy: -5.288 tors. eta vs tors. theta energy: -9.173 Dist. restrs. and SS energy: 6.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -170.928890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.928890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.706139 (E_RNA) where: Base-Base interactions energy: -108.582 where: short stacking energy: -42.320 Base-Backbone interact. energy: 0.672 local terms energy: -67.796682 where: bonds (distance) C4'-P energy: -15.563 bonds (distance) P-C4' energy: -14.434 flat angles C4'-P-C4' energy: -11.576 flat angles P-C4'-P energy: -12.733 tors. eta vs tors. theta energy: -13.490 Dist. restrs. and SS energy: 4.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -195.975474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.975474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.732854 (E_RNA) where: Base-Base interactions energy: -135.300 where: short stacking energy: -56.599 Base-Backbone interact. energy: -0.607 local terms energy: -63.825985 where: bonds (distance) C4'-P energy: -9.522 bonds (distance) P-C4' energy: -11.430 flat angles C4'-P-C4' energy: -17.493 flat angles P-C4'-P energy: -13.299 tors. eta vs tors. theta energy: -12.081 Dist. restrs. and SS energy: 3.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -297.607243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.607243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.681016 (E_RNA) where: Base-Base interactions energy: -204.656 where: short stacking energy: -91.186 Base-Backbone interact. energy: -0.117 local terms energy: -92.908730 where: bonds (distance) C4'-P energy: -16.830 bonds (distance) P-C4' energy: -17.458 flat angles C4'-P-C4' energy: -18.614 flat angles P-C4'-P energy: -13.039 tors. eta vs tors. theta energy: -26.967 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -235.351658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.351658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.118170 (E_RNA) where: Base-Base interactions energy: -164.827 where: short stacking energy: -65.769 Base-Backbone interact. energy: -0.621 local terms energy: -71.670721 where: bonds (distance) C4'-P energy: -11.510 bonds (distance) P-C4' energy: -18.208 flat angles C4'-P-C4' energy: -15.033 flat angles P-C4'-P energy: -9.154 tors. eta vs tors. theta energy: -17.766 Dist. restrs. and SS energy: 1.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -217.198390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.198390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.023273 (E_RNA) where: Base-Base interactions energy: -143.434 where: short stacking energy: -57.240 Base-Backbone interact. energy: -0.171 local terms energy: -77.418094 where: bonds (distance) C4'-P energy: -18.809 bonds (distance) P-C4' energy: -19.752 flat angles C4'-P-C4' energy: -18.602 flat angles P-C4'-P energy: -7.664 tors. eta vs tors. theta energy: -12.591 Dist. restrs. and SS energy: 3.825 (S_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: -247.369664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.369664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.019035 (E_RNA) where: Base-Base interactions energy: -164.517 where: short stacking energy: -64.004 Base-Backbone interact. energy: -0.048 local terms energy: -84.454135 where: bonds (distance) C4'-P energy: -19.595 bonds (distance) P-C4' energy: -15.760 flat angles C4'-P-C4' energy: -20.655 flat angles P-C4'-P energy: -11.991 tors. eta vs tors. theta energy: -16.453 Dist. restrs. and SS energy: 1.649 (S_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: -243.177774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.177774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.166998 (E_RNA) where: Base-Base interactions energy: -157.675 where: short stacking energy: -68.572 Base-Backbone interact. energy: -0.080 local terms energy: -86.411780 where: bonds (distance) C4'-P energy: -19.283 bonds (distance) P-C4' energy: -19.052 flat angles C4'-P-C4' energy: -16.120 flat angles P-C4'-P energy: -14.196 tors. eta vs tors. theta energy: -17.760 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -265.236131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.236131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.817135 (E_RNA) where: Base-Base interactions energy: -186.911 where: short stacking energy: -74.329 Base-Backbone interact. energy: -0.515 local terms energy: -78.391023 where: bonds (distance) C4'-P energy: -19.960 bonds (distance) P-C4' energy: -10.615 flat angles C4'-P-C4' energy: -16.952 flat angles P-C4'-P energy: -7.879 tors. eta vs tors. theta energy: -22.985 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -238.212657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.212657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.610314 (E_RNA) where: Base-Base interactions energy: -165.283 where: short stacking energy: -63.455 Base-Backbone interact. energy: -0.005 local terms energy: -74.322594 where: bonds (distance) C4'-P energy: -14.055 bonds (distance) P-C4' energy: -15.190 flat angles C4'-P-C4' energy: -16.753 flat angles P-C4'-P energy: -11.008 tors. eta vs tors. theta energy: -17.316 Dist. restrs. and SS energy: 1.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -161.057879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.057879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.678523 (E_RNA) where: Base-Base interactions energy: -106.051 where: short stacking energy: -36.336 Base-Backbone interact. energy: -0.215 local terms energy: -57.412177 where: bonds (distance) C4'-P energy: -14.317 bonds (distance) P-C4' energy: -18.860 flat angles C4'-P-C4' energy: -7.864 flat angles P-C4'-P energy: -2.646 tors. eta vs tors. theta energy: -13.726 Dist. restrs. and SS energy: 2.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -121.754076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.754076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.662685 (E_RNA) where: Base-Base interactions energy: -68.619 where: short stacking energy: -34.073 Base-Backbone interact. energy: 0.144 local terms energy: -68.187532 where: bonds (distance) C4'-P energy: -17.197 bonds (distance) P-C4' energy: -18.627 flat angles C4'-P-C4' energy: -15.668 flat angles P-C4'-P energy: -8.451 tors. eta vs tors. theta energy: -8.245 Dist. restrs. and SS energy: 14.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -209.482864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.482864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.181432 (E_RNA) where: Base-Base interactions energy: -132.876 where: short stacking energy: -62.233 Base-Backbone interact. energy: -0.292 local terms energy: -82.013673 where: bonds (distance) C4'-P energy: -14.366 bonds (distance) P-C4' energy: -16.470 flat angles C4'-P-C4' energy: -18.092 flat angles P-C4'-P energy: -13.360 tors. eta vs tors. theta energy: -19.725 Dist. restrs. and SS energy: 5.699 (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: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -293.767898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.767898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.085407 (E_RNA) where: Base-Base interactions energy: -202.416 where: short stacking energy: -88.841 Base-Backbone interact. energy: -0.004 local terms energy: -91.665747 where: bonds (distance) C4'-P energy: -16.660 bonds (distance) P-C4' energy: -17.945 flat angles C4'-P-C4' energy: -18.885 flat angles P-C4'-P energy: -12.285 tors. eta vs tors. theta energy: -25.891 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: 2, replica: 3 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -255.109818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.109818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.185641 (E_RNA) where: Base-Base interactions energy: -173.725 where: short stacking energy: -68.929 Base-Backbone interact. energy: -0.245 local terms energy: -81.215516 where: bonds (distance) C4'-P energy: -17.600 bonds (distance) P-C4' energy: -19.768 flat angles C4'-P-C4' energy: -17.835 flat angles P-C4'-P energy: -7.614 tors. eta vs tors. theta energy: -18.399 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: 4 Temperature: 1.000000 Total energy: -218.933170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.933170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.897161 (E_RNA) where: Base-Base interactions energy: -145.699 where: short stacking energy: -56.037 Base-Backbone interact. energy: -0.692 local terms energy: -75.506069 where: bonds (distance) C4'-P energy: -19.177 bonds (distance) P-C4' energy: -19.327 flat angles C4'-P-C4' energy: -19.999 flat angles P-C4'-P energy: -6.012 tors. eta vs tors. theta energy: -10.991 Dist. restrs. and SS energy: 2.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -265.432008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.432008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.593966 (E_RNA) where: Base-Base interactions energy: -180.057 where: short stacking energy: -69.890 Base-Backbone interact. energy: -0.016 local terms energy: -85.521041 where: bonds (distance) C4'-P energy: -14.296 bonds (distance) P-C4' energy: -18.052 flat angles C4'-P-C4' energy: -17.678 flat angles P-C4'-P energy: -15.797 tors. eta vs tors. theta energy: -19.699 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: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -261.283006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.283006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.740783 (E_RNA) where: Base-Base interactions energy: -174.143 where: short stacking energy: -75.345 Base-Backbone interact. energy: -0.387 local terms energy: -87.210462 where: bonds (distance) C4'-P energy: -16.648 bonds (distance) P-C4' energy: -17.473 flat angles C4'-P-C4' energy: -19.079 flat angles P-C4'-P energy: -8.557 tors. eta vs tors. theta energy: -25.454 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -243.629176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.629176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.755156 (E_RNA) where: Base-Base interactions energy: -166.327 where: short stacking energy: -64.912 Base-Backbone interact. energy: -0.007 local terms energy: -80.421387 where: bonds (distance) C4'-P energy: -18.068 bonds (distance) P-C4' energy: -13.082 flat angles C4'-P-C4' energy: -15.085 flat angles P-C4'-P energy: -14.305 tors. eta vs tors. theta energy: -19.881 Dist. restrs. and SS energy: 3.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -272.533614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.533614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.713115 (E_RNA) where: Base-Base interactions energy: -187.329 where: short stacking energy: -77.307 Base-Backbone interact. energy: 0.225 local terms energy: -85.608572 where: bonds (distance) C4'-P energy: -15.700 bonds (distance) P-C4' energy: -14.502 flat angles C4'-P-C4' energy: -19.567 flat angles P-C4'-P energy: -10.476 tors. eta vs tors. theta energy: -25.364 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -190.511430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.511430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.963726 (E_RNA) where: Base-Base interactions energy: -123.519 where: short stacking energy: -48.790 Base-Backbone interact. energy: -1.554 local terms energy: -69.891097 where: bonds (distance) C4'-P energy: -16.130 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -17.187 flat angles P-C4'-P energy: -6.985 tors. eta vs tors. theta energy: -10.734 Dist. restrs. and SS energy: 4.452 (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: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -209.633351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.633351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.263187 (E_RNA) where: Base-Base interactions energy: -147.003 where: short stacking energy: -64.460 Base-Backbone interact. energy: -0.048 local terms energy: -67.212628 where: bonds (distance) C4'-P energy: -11.609 bonds (distance) P-C4' energy: -14.807 flat angles C4'-P-C4' energy: -14.334 flat angles P-C4'-P energy: -8.206 tors. eta vs tors. theta energy: -18.256 Dist. restrs. and SS energy: 4.630 (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: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -160.581402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.581402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.381484 (E_RNA) where: Base-Base interactions energy: -123.956 where: short stacking energy: -42.482 Base-Backbone interact. energy: 1.629 local terms energy: -50.054406 where: bonds (distance) C4'-P energy: -9.101 bonds (distance) P-C4' energy: -17.717 flat angles C4'-P-C4' energy: -11.617 flat angles P-C4'-P energy: -3.243 tors. eta vs tors. theta energy: -8.376 Dist. restrs. and SS energy: 11.800 (S_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: 5 Temperature: 0.900000 Total energy: -295.793907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.793907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.881052 (E_RNA) where: Base-Base interactions energy: -204.053 where: short stacking energy: -84.336 Base-Backbone interact. energy: -0.996 local terms energy: -90.832117 where: bonds (distance) C4'-P energy: -16.830 bonds (distance) P-C4' energy: -18.632 flat angles C4'-P-C4' energy: -18.514 flat angles P-C4'-P energy: -13.625 tors. eta vs tors. theta energy: -23.231 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: 3 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -262.739007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.739007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.844128 (E_RNA) where: Base-Base interactions energy: -190.399 where: short stacking energy: -70.682 Base-Backbone interact. energy: 1.158 local terms energy: -73.602755 where: bonds (distance) C4'-P energy: -16.461 bonds (distance) P-C4' energy: -18.261 flat angles C4'-P-C4' energy: -12.637 flat angles P-C4'-P energy: -9.040 tors. eta vs tors. theta energy: -17.203 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: 2 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -217.427850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.427850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.218268 (E_RNA) where: Base-Base interactions energy: -145.490 where: short stacking energy: -50.949 Base-Backbone interact. energy: 0.736 local terms energy: -76.464676 where: bonds (distance) C4'-P energy: -18.950 bonds (distance) P-C4' energy: -18.180 flat angles C4'-P-C4' energy: -17.034 flat angles P-C4'-P energy: -10.763 tors. eta vs tors. theta energy: -11.538 Dist. restrs. and SS energy: 3.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -286.575760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.575760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.609845 (E_RNA) where: Base-Base interactions energy: -195.727 where: short stacking energy: -79.966 Base-Backbone interact. energy: -0.506 local terms energy: -90.376903 where: bonds (distance) C4'-P energy: -17.554 bonds (distance) P-C4' energy: -16.143 flat angles C4'-P-C4' energy: -17.330 flat angles P-C4'-P energy: -12.433 tors. eta vs tors. theta energy: -26.916 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -279.979932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.979932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.171428 (E_RNA) where: Base-Base interactions energy: -192.327 where: short stacking energy: -77.443 Base-Backbone interact. energy: -0.878 local terms energy: -86.967026 where: bonds (distance) C4'-P energy: -16.255 bonds (distance) P-C4' energy: -15.331 flat angles C4'-P-C4' energy: -19.562 flat angles P-C4'-P energy: -10.613 tors. eta vs tors. theta energy: -25.206 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: 6, replica: 6 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -285.519679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.519679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.757066 (E_RNA) where: Base-Base interactions energy: -196.557 where: short stacking energy: -88.779 Base-Backbone interact. energy: -0.194 local terms energy: -89.006057 where: bonds (distance) C4'-P energy: -15.066 bonds (distance) P-C4' energy: -18.218 flat angles C4'-P-C4' energy: -16.774 flat angles P-C4'-P energy: -13.574 tors. eta vs tors. theta energy: -25.375 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -272.782303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.782303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.232663 (E_RNA) where: Base-Base interactions energy: -189.997 where: short stacking energy: -82.102 Base-Backbone interact. energy: -0.068 local terms energy: -83.168191 where: bonds (distance) C4'-P energy: -14.537 bonds (distance) P-C4' energy: -16.896 flat angles C4'-P-C4' energy: -18.698 flat angles P-C4'-P energy: -13.047 tors. eta vs tors. theta energy: -19.990 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: 9 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -192.460417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.460417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.736895 (E_RNA) where: Base-Base interactions energy: -134.110 where: short stacking energy: -54.830 Base-Backbone interact. energy: 0.348 local terms energy: -66.974594 where: bonds (distance) C4'-P energy: -13.149 bonds (distance) P-C4' energy: -19.116 flat angles C4'-P-C4' energy: -13.081 flat angles P-C4'-P energy: -8.320 tors. eta vs tors. theta energy: -13.308 Dist. restrs. and SS energy: 8.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -259.673779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.673779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.858950 (E_RNA) where: Base-Base interactions energy: -190.140 where: short stacking energy: -80.097 Base-Backbone interact. energy: -0.676 local terms energy: -69.042502 where: bonds (distance) C4'-P energy: -11.539 bonds (distance) P-C4' energy: -7.380 flat angles C4'-P-C4' energy: -18.042 flat angles P-C4'-P energy: -10.816 tors. eta vs tors. theta energy: -21.265 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -190.113702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.113702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.849616 (E_RNA) where: Base-Base interactions energy: -139.510 where: short stacking energy: -51.417 Base-Backbone interact. energy: 0.115 local terms energy: -55.454192 where: bonds (distance) C4'-P energy: -9.503 bonds (distance) P-C4' energy: -13.707 flat angles C4'-P-C4' energy: -15.126 flat angles P-C4'-P energy: -1.971 tors. eta vs tors. theta energy: -15.148 Dist. restrs. and SS energy: 4.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -295.628037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.628037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.960204 (E_RNA) where: Base-Base interactions energy: -202.098 where: short stacking energy: -84.307 Base-Backbone interact. energy: -0.014 local terms energy: -93.847300 where: bonds (distance) C4'-P energy: -17.757 bonds (distance) P-C4' energy: -17.977 flat angles C4'-P-C4' energy: -20.049 flat angles P-C4'-P energy: -11.662 tors. eta vs tors. theta energy: -26.403 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -274.756732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.756732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.813412 (E_RNA) where: Base-Base interactions energy: -196.687 where: short stacking energy: -86.473 Base-Backbone interact. energy: 0.160 local terms energy: -78.287163 where: bonds (distance) C4'-P energy: -14.314 bonds (distance) P-C4' energy: -19.560 flat angles C4'-P-C4' energy: -11.050 flat angles P-C4'-P energy: -12.547 tors. eta vs tors. theta energy: -20.817 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: 6 Temperature: 1.000000 Total energy: -289.554891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.554891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.690486 (E_RNA) where: Base-Base interactions energy: -199.196 where: short stacking energy: -83.809 Base-Backbone interact. energy: -0.054 local terms energy: -90.440267 where: bonds (distance) C4'-P energy: -13.860 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -17.981 flat angles P-C4'-P energy: -13.269 tors. eta vs tors. theta energy: -24.509 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -215.692422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.692422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.943263 (E_RNA) where: Base-Base interactions energy: -144.705 where: short stacking energy: -56.846 Base-Backbone interact. energy: -0.057 local terms energy: -72.181215 where: bonds (distance) C4'-P energy: -18.722 bonds (distance) P-C4' energy: -19.637 flat angles C4'-P-C4' energy: -11.964 flat angles P-C4'-P energy: -9.586 tors. eta vs tors. theta energy: -12.271 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -283.615113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.615113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.038022 (E_RNA) where: Base-Base interactions energy: -190.883 where: short stacking energy: -82.850 Base-Backbone interact. energy: -0.141 local terms energy: -93.014248 where: bonds (distance) C4'-P energy: -19.851 bonds (distance) P-C4' energy: -15.508 flat angles C4'-P-C4' energy: -19.386 flat angles P-C4'-P energy: -11.782 tors. eta vs tors. theta energy: -26.487 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: 6 Temperature: 1.150000 Total energy: -275.751962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.751962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.935036 (E_RNA) where: Base-Base interactions energy: -187.044 where: short stacking energy: -78.047 Base-Backbone interact. energy: -0.391 local terms energy: -88.500584 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -18.340 flat angles C4'-P-C4' energy: -14.827 flat angles P-C4'-P energy: -14.349 tors. eta vs tors. theta energy: -22.607 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -277.381515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.381515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.827085 (E_RNA) where: Base-Base interactions energy: -198.743 where: short stacking energy: -87.695 Base-Backbone interact. energy: -0.100 local terms energy: -78.983408 where: bonds (distance) C4'-P energy: -13.887 bonds (distance) P-C4' energy: -17.970 flat angles C4'-P-C4' energy: -16.035 flat angles P-C4'-P energy: -8.714 tors. eta vs tors. theta energy: -22.377 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -159.208108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.208108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.136700 (E_RNA) where: Base-Base interactions energy: -102.054 where: short stacking energy: -41.654 Base-Backbone interact. energy: 2.289 local terms energy: -65.371756 where: bonds (distance) C4'-P energy: -13.187 bonds (distance) P-C4' energy: -16.136 flat angles C4'-P-C4' energy: -14.190 flat angles P-C4'-P energy: -11.830 tors. eta vs tors. theta energy: -10.029 Dist. restrs. and SS energy: 5.929 (S_DIST_RNA) chem. 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: -190.984506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.984506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.249925 (E_RNA) where: Base-Base interactions energy: -125.016 where: short stacking energy: -54.857 Base-Backbone interact. energy: -0.086 local terms energy: -70.147755 where: bonds (distance) C4'-P energy: -18.201 bonds (distance) P-C4' energy: -15.629 flat angles C4'-P-C4' energy: -17.024 flat angles P-C4'-P energy: -5.954 tors. eta vs tors. theta energy: -13.340 Dist. restrs. and SS energy: 4.265 (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: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -262.195894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.195894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.483290 (E_RNA) where: Base-Base interactions energy: -174.607 where: short stacking energy: -74.085 Base-Backbone interact. energy: -0.100 local terms energy: -87.776087 where: bonds (distance) C4'-P energy: -18.503 bonds (distance) P-C4' energy: -18.405 flat angles C4'-P-C4' energy: -17.823 flat angles P-C4'-P energy: -6.869 tors. eta vs tors. theta energy: -26.177 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: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -299.982045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.982045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.087346 (E_RNA) where: Base-Base interactions energy: -207.760 where: short stacking energy: -90.298 Base-Backbone interact. energy: -0.112 local terms energy: -92.215304 where: bonds (distance) C4'-P energy: -17.944 bonds (distance) P-C4' energy: -15.370 flat angles C4'-P-C4' energy: -21.002 flat angles P-C4'-P energy: -11.370 tors. eta vs tors. theta energy: -26.530 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: 7 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -298.404456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.404456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.660158 (E_RNA) where: Base-Base interactions energy: -204.642 where: short stacking energy: -87.106 Base-Backbone interact. energy: -0.003 local terms energy: -94.015581 where: bonds (distance) C4'-P energy: -19.462 bonds (distance) P-C4' energy: -18.068 flat angles C4'-P-C4' energy: -21.549 flat angles P-C4'-P energy: -9.805 tors. eta vs tors. theta energy: -25.131 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -290.624163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.624163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.624163 (E_RNA) where: Base-Base interactions energy: -205.180 where: short stacking energy: -89.349 Base-Backbone interact. energy: -0.008 local terms energy: -85.436499 where: bonds (distance) C4'-P energy: -19.348 bonds (distance) P-C4' energy: -12.593 flat angles C4'-P-C4' energy: -17.444 flat angles P-C4'-P energy: -12.602 tors. eta vs tors. theta energy: -23.450 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -289.978494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.978494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.143530 (E_RNA) where: Base-Base interactions energy: -206.860 where: short stacking energy: -87.108 Base-Backbone interact. energy: -0.241 local terms energy: -83.043217 where: bonds (distance) C4'-P energy: -16.159 bonds (distance) P-C4' energy: -9.441 flat angles C4'-P-C4' energy: -18.168 flat angles P-C4'-P energy: -13.283 tors. eta vs tors. theta energy: -25.992 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -209.271157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.271157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.466260 (E_RNA) where: Base-Base interactions energy: -141.128 where: short stacking energy: -53.995 Base-Backbone interact. energy: -0.119 local terms energy: -71.219829 where: bonds (distance) C4'-P energy: -18.185 bonds (distance) P-C4' energy: -18.609 flat angles C4'-P-C4' energy: -12.947 flat angles P-C4'-P energy: -6.322 tors. eta vs tors. theta energy: -15.158 Dist. restrs. and SS energy: 3.195 (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: 4 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -269.528754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.528754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.536012 (E_RNA) where: Base-Base interactions energy: -191.772 where: short stacking energy: -80.453 Base-Backbone interact. energy: -0.082 local terms energy: -77.682715 where: bonds (distance) C4'-P energy: -12.457 bonds (distance) P-C4' energy: -19.906 flat angles C4'-P-C4' energy: -16.520 flat angles P-C4'-P energy: -4.899 tors. eta vs tors. theta energy: -23.901 Dist. restrs. and SS energy: 0.007 (S_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: 7 Temperature: 1.200000 Total energy: -272.060132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.060132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.327762 (E_RNA) where: Base-Base interactions energy: -195.614 where: short stacking energy: -84.245 Base-Backbone interact. energy: 1.014 local terms energy: -77.727579 where: bonds (distance) C4'-P energy: -6.164 bonds (distance) P-C4' energy: -13.572 flat angles C4'-P-C4' energy: -18.156 flat angles P-C4'-P energy: -14.095 tors. eta vs tors. theta energy: -25.741 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: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -219.439826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.439826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.754912 (E_RNA) where: Base-Base interactions energy: -153.929 where: short stacking energy: -61.865 Base-Backbone interact. energy: -0.441 local terms energy: -67.385045 where: bonds (distance) C4'-P energy: -16.727 bonds (distance) P-C4' energy: -13.328 flat angles C4'-P-C4' energy: -15.208 flat angles P-C4'-P energy: -7.330 tors. eta vs tors. theta energy: -14.792 Dist. restrs. and SS energy: 2.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -158.437809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.437809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.540144 (E_RNA) where: Base-Base interactions energy: -104.540 where: short stacking energy: -44.717 Base-Backbone interact. energy: -0.702 local terms energy: -62.298037 where: bonds (distance) C4'-P energy: -14.206 bonds (distance) P-C4' energy: -18.580 flat angles C4'-P-C4' energy: -15.940 flat angles P-C4'-P energy: -6.392 tors. eta vs tors. theta energy: -7.179 Dist. restrs. and SS energy: 9.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -262.042293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.042293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.382839 (E_RNA) where: Base-Base interactions energy: -183.663 where: short stacking energy: -78.314 Base-Backbone interact. energy: -0.016 local terms energy: -78.703336 where: bonds (distance) C4'-P energy: -18.626 bonds (distance) P-C4' energy: -12.936 flat angles C4'-P-C4' energy: -14.025 flat angles P-C4'-P energy: -9.845 tors. eta vs tors. theta energy: -23.271 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -303.900730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.900730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.940285 (E_RNA) where: Base-Base interactions energy: -209.681 where: short stacking energy: -89.912 Base-Backbone interact. energy: -0.006 local terms energy: -94.253573 where: bonds (distance) C4'-P energy: -17.111 bonds (distance) P-C4' energy: -18.521 flat angles C4'-P-C4' energy: -19.723 flat angles P-C4'-P energy: -14.465 tors. eta vs tors. theta energy: -24.434 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -303.500148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.500148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.792211 (E_RNA) where: Base-Base interactions energy: -206.998 where: short stacking energy: -94.153 Base-Backbone interact. energy: -0.105 local terms energy: -96.689185 where: bonds (distance) C4'-P energy: -19.964 bonds (distance) P-C4' energy: -20.119 flat angles C4'-P-C4' energy: -18.487 flat angles P-C4'-P energy: -8.665 tors. eta vs tors. theta energy: -29.454 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -291.313199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.313199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.636715 (E_RNA) where: Base-Base interactions energy: -202.238 where: short stacking energy: -89.290 Base-Backbone interact. energy: -0.003 local terms energy: -89.395984 where: bonds (distance) C4'-P energy: -12.822 bonds (distance) P-C4' energy: -14.433 flat angles C4'-P-C4' energy: -19.241 flat angles P-C4'-P energy: -13.155 tors. eta vs tors. theta energy: -29.745 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -283.195605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.195605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.230882 (E_RNA) where: Base-Base interactions energy: -199.064 where: short stacking energy: -82.204 Base-Backbone interact. energy: -0.056 local terms energy: -84.111363 where: bonds (distance) C4'-P energy: -14.023 bonds (distance) P-C4' energy: -13.266 flat angles C4'-P-C4' energy: -20.356 flat angles P-C4'-P energy: -10.372 tors. eta vs tors. theta energy: -26.095 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: 5, replica: 4 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -281.715462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.715462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.930516 (E_RNA) where: Base-Base interactions energy: -194.282 where: short stacking energy: -81.971 Base-Backbone interact. energy: 0.318 local terms energy: -87.966871 where: bonds (distance) C4'-P energy: -15.116 bonds (distance) P-C4' energy: -19.367 flat angles C4'-P-C4' energy: -18.954 flat angles P-C4'-P energy: -11.615 tors. eta vs tors. theta energy: -22.914 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -213.810916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.810916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.748891 (E_RNA) where: Base-Base interactions energy: -152.177 where: short stacking energy: -51.264 Base-Backbone interact. energy: 0.758 local terms energy: -63.329465 where: bonds (distance) C4'-P energy: -16.354 bonds (distance) P-C4' energy: -14.340 flat angles C4'-P-C4' energy: -12.131 flat angles P-C4'-P energy: -7.426 tors. eta vs tors. theta energy: -13.079 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: 7, replica: 5 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -281.452436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.452436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.485538 (E_RNA) where: Base-Base interactions energy: -192.397 where: short stacking energy: -85.346 Base-Backbone interact. energy: -0.101 local terms energy: -88.987743 where: bonds (distance) C4'-P energy: -15.005 bonds (distance) P-C4' energy: -14.975 flat angles C4'-P-C4' energy: -19.801 flat angles P-C4'-P energy: -12.460 tors. eta vs tors. theta energy: -26.747 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -260.246255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.246255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.529319 (E_RNA) where: Base-Base interactions energy: -186.803 where: short stacking energy: -77.883 Base-Backbone interact. energy: -0.182 local terms energy: -73.544568 where: bonds (distance) C4'-P energy: -16.048 bonds (distance) P-C4' energy: -8.642 flat angles C4'-P-C4' energy: -17.130 flat angles P-C4'-P energy: -8.820 tors. eta vs tors. theta energy: -22.905 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -258.850056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.850056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.088635 (E_RNA) where: Base-Base interactions energy: -184.041 where: short stacking energy: -71.407 Base-Backbone interact. energy: -0.026 local terms energy: -75.020917 where: bonds (distance) C4'-P energy: -13.228 bonds (distance) P-C4' energy: -18.511 flat angles C4'-P-C4' energy: -12.386 flat angles P-C4'-P energy: -5.419 tors. eta vs tors. theta energy: -25.477 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -138.000515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.000515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.848713 (E_RNA) where: Base-Base interactions energy: -86.449 where: short stacking energy: -26.834 Base-Backbone interact. energy: -0.521 local terms energy: -56.877976 where: bonds (distance) C4'-P energy: -17.928 bonds (distance) P-C4' energy: -16.191 flat angles C4'-P-C4' energy: -8.862 flat angles P-C4'-P energy: -5.911 tors. eta vs tors. theta energy: -7.986 Dist. restrs. and SS energy: 5.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -301.373478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.373478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.929541 (E_RNA) where: Base-Base interactions energy: -204.649 where: short stacking energy: -85.059 Base-Backbone interact. energy: -0.020 local terms energy: -97.260740 where: bonds (distance) C4'-P energy: -19.310 bonds (distance) P-C4' energy: -16.989 flat angles C4'-P-C4' energy: -20.461 flat angles P-C4'-P energy: -12.858 tors. eta vs tors. theta energy: -27.642 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: 2, replica: 6 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -294.235551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.235551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.435013 (E_RNA) where: Base-Base interactions energy: -202.920 where: short stacking energy: -84.999 Base-Backbone interact. energy: -0.282 local terms energy: -91.233093 where: bonds (distance) C4'-P energy: -16.142 bonds (distance) P-C4' energy: -17.160 flat angles C4'-P-C4' energy: -19.961 flat angles P-C4'-P energy: -10.511 tors. eta vs tors. theta energy: -27.460 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: 7 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -294.454109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.454109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.532433 (E_RNA) where: Base-Base interactions energy: -198.699 where: short stacking energy: -90.602 Base-Backbone interact. energy: -0.057 local terms energy: -95.775736 where: bonds (distance) C4'-P energy: -17.256 bonds (distance) P-C4' energy: -17.530 flat angles C4'-P-C4' energy: -21.273 flat angles P-C4'-P energy: -13.727 tors. eta vs tors. theta energy: -25.989 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -288.035781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.035781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.069451 (E_RNA) where: Base-Base interactions energy: -197.584 where: short stacking energy: -85.142 Base-Backbone interact. energy: -0.010 local terms energy: -90.475677 where: bonds (distance) C4'-P energy: -12.831 bonds (distance) P-C4' energy: -18.981 flat angles C4'-P-C4' energy: -18.953 flat angles P-C4'-P energy: -12.707 tors. eta vs tors. theta energy: -27.004 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -277.276874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.276874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.759936 (E_RNA) where: Base-Base interactions energy: -191.408 where: short stacking energy: -79.719 Base-Backbone interact. energy: 0.509 local terms energy: -86.861566 where: bonds (distance) C4'-P energy: -17.071 bonds (distance) P-C4' energy: -19.982 flat angles C4'-P-C4' energy: -11.290 flat angles P-C4'-P energy: -14.136 tors. eta vs tors. theta energy: -24.382 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -281.516634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.516634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.620692 (E_RNA) where: Base-Base interactions energy: -192.339 where: short stacking energy: -80.744 Base-Backbone interact. energy: -0.028 local terms energy: -89.253335 where: bonds (distance) C4'-P energy: -17.177 bonds (distance) P-C4' energy: -16.540 flat angles C4'-P-C4' energy: -20.714 flat angles P-C4'-P energy: -9.931 tors. eta vs tors. theta energy: -24.891 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -203.889781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.889781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.829199 (E_RNA) where: Base-Base interactions energy: -134.941 where: short stacking energy: -46.464 Base-Backbone interact. energy: -0.140 local terms energy: -71.748483 where: bonds (distance) C4'-P energy: -14.918 bonds (distance) P-C4' energy: -19.514 flat angles C4'-P-C4' energy: -17.959 flat angles P-C4'-P energy: -9.975 tors. eta vs tors. theta energy: -9.382 Dist. restrs. and SS energy: 2.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -267.652738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.652738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.870995 (E_RNA) where: Base-Base interactions energy: -189.707 where: short stacking energy: -73.769 Base-Backbone interact. energy: -0.730 local terms energy: -77.434003 where: bonds (distance) C4'-P energy: -9.315 bonds (distance) P-C4' energy: -14.297 flat angles C4'-P-C4' energy: -17.865 flat angles P-C4'-P energy: -10.919 tors. eta vs tors. theta energy: -25.038 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -265.945143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.945143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.156179 (E_RNA) where: Base-Base interactions energy: -182.510 where: short stacking energy: -77.632 Base-Backbone interact. energy: -0.044 local terms energy: -83.601999 where: bonds (distance) C4'-P energy: -16.921 bonds (distance) P-C4' energy: -16.046 flat angles C4'-P-C4' energy: -18.380 flat angles P-C4'-P energy: -9.438 tors. eta vs tors. theta energy: -22.817 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -170.336846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.336846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.030854 (E_RNA) where: Base-Base interactions energy: -108.575 where: short stacking energy: -38.799 Base-Backbone interact. energy: -0.072 local terms energy: -65.383379 where: bonds (distance) C4'-P energy: -16.569 bonds (distance) P-C4' energy: -10.892 flat angles C4'-P-C4' energy: -18.115 flat angles P-C4'-P energy: -9.849 tors. eta vs tors. theta energy: -9.958 Dist. restrs. and SS energy: 3.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -301.574520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.574520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.613242 (E_RNA) where: Base-Base interactions energy: -204.889 where: short stacking energy: -87.728 Base-Backbone interact. energy: -0.676 local terms energy: -96.048683 where: bonds (distance) C4'-P energy: -20.130 bonds (distance) P-C4' energy: -17.825 flat angles C4'-P-C4' energy: -19.343 flat angles P-C4'-P energy: -12.057 tors. eta vs tors. theta energy: -26.694 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -302.492263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.492263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.906471 (E_RNA) where: Base-Base interactions energy: -211.547 where: short stacking energy: -89.062 Base-Backbone interact. energy: -0.007 local terms energy: -91.352324 where: bonds (distance) C4'-P energy: -15.599 bonds (distance) P-C4' energy: -20.501 flat angles C4'-P-C4' energy: -20.076 flat angles P-C4'-P energy: -11.368 tors. eta vs tors. theta energy: -23.809 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -297.571495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.571495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.708528 (E_RNA) where: Base-Base interactions energy: -204.168 where: short stacking energy: -89.582 Base-Backbone interact. energy: -0.005 local terms energy: -93.535510 where: bonds (distance) C4'-P energy: -19.306 bonds (distance) P-C4' energy: -15.765 flat angles C4'-P-C4' energy: -19.712 flat angles P-C4'-P energy: -14.578 tors. eta vs tors. theta energy: -24.174 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -293.303470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.303470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.640863 (E_RNA) where: Base-Base interactions energy: -204.346 where: short stacking energy: -89.761 Base-Backbone interact. energy: -0.001 local terms energy: -89.293717 where: bonds (distance) C4'-P energy: -17.886 bonds (distance) P-C4' energy: -15.767 flat angles C4'-P-C4' energy: -17.783 flat angles P-C4'-P energy: -12.654 tors. eta vs tors. theta energy: -25.204 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: 5 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -282.916077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.916077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.079544 (E_RNA) where: Base-Base interactions energy: -197.609 where: short stacking energy: -87.569 Base-Backbone interact. energy: -0.721 local terms energy: -84.749061 where: bonds (distance) C4'-P energy: -16.065 bonds (distance) P-C4' energy: -8.106 flat angles C4'-P-C4' energy: -18.412 flat angles P-C4'-P energy: -15.048 tors. eta vs tors. theta energy: -27.118 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -278.659725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.659725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.753076 (E_RNA) where: Base-Base interactions energy: -203.632 where: short stacking energy: -89.289 Base-Backbone interact. energy: -0.004 local terms energy: -75.116698 where: bonds (distance) C4'-P energy: -11.038 bonds (distance) P-C4' energy: -16.280 flat angles C4'-P-C4' energy: -15.226 flat angles P-C4'-P energy: -8.293 tors. eta vs tors. theta energy: -24.279 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: 7, replica: 10 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -276.211128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.211128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.612934 (E_RNA) where: Base-Base interactions energy: -186.512 where: short stacking energy: -83.228 Base-Backbone interact. energy: 0.168 local terms energy: -90.268668 where: bonds (distance) C4'-P energy: -17.479 bonds (distance) P-C4' energy: -14.172 flat angles C4'-P-C4' energy: -19.171 flat angles P-C4'-P energy: -15.002 tors. eta vs tors. theta energy: -24.445 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -199.864400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.864400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.472834 (E_RNA) where: Base-Base interactions energy: -132.527 where: short stacking energy: -48.253 Base-Backbone interact. energy: -0.028 local terms energy: -69.917616 where: bonds (distance) C4'-P energy: -18.148 bonds (distance) P-C4' energy: -12.058 flat angles C4'-P-C4' energy: -13.646 flat angles P-C4'-P energy: -9.875 tors. eta vs tors. theta energy: -16.191 Dist. restrs. and SS energy: 2.608 (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: 8 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -270.735011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.735011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.923937 (E_RNA) where: Base-Base interactions energy: -184.712 where: short stacking energy: -80.477 Base-Backbone interact. energy: -0.122 local terms energy: -86.089489 where: bonds (distance) C4'-P energy: -11.844 bonds (distance) P-C4' energy: -19.189 flat angles C4'-P-C4' energy: -14.181 flat angles P-C4'-P energy: -14.619 tors. eta vs tors. theta energy: -26.256 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: 9 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -192.191321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.191321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.302368 (E_RNA) where: Base-Base interactions energy: -141.919 where: short stacking energy: -55.300 Base-Backbone interact. energy: -0.025 local terms energy: -54.358128 where: bonds (distance) C4'-P energy: -9.500 bonds (distance) P-C4' energy: -15.698 flat angles C4'-P-C4' energy: -12.699 flat angles P-C4'-P energy: -5.100 tors. eta vs tors. theta energy: -11.361 Dist. restrs. and SS energy: 4.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -304.961324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.961324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.984926 (E_RNA) where: Base-Base interactions energy: -204.617 where: short stacking energy: -86.418 Base-Backbone interact. energy: -0.062 local terms energy: -100.305267 where: bonds (distance) C4'-P energy: -19.819 bonds (distance) P-C4' energy: -20.566 flat angles C4'-P-C4' energy: -20.498 flat angles P-C4'-P energy: -11.682 tors. eta vs tors. theta energy: -27.740 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -297.325321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.325321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.527465 (E_RNA) where: Base-Base interactions energy: -204.373 where: short stacking energy: -91.120 Base-Backbone interact. energy: -0.013 local terms energy: -93.141254 where: bonds (distance) C4'-P energy: -15.651 bonds (distance) P-C4' energy: -19.710 flat angles C4'-P-C4' energy: -20.310 flat angles P-C4'-P energy: -12.939 tors. eta vs tors. theta energy: -24.532 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -293.821497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.821497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.110174 (E_RNA) where: Base-Base interactions energy: -208.402 where: short stacking energy: -85.441 Base-Backbone interact. energy: -0.002 local terms energy: -85.706196 where: bonds (distance) C4'-P energy: -12.343 bonds (distance) P-C4' energy: -17.424 flat angles C4'-P-C4' energy: -19.456 flat angles P-C4'-P energy: -10.142 tors. eta vs tors. theta energy: -26.341 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -287.717368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.717368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.111485 (E_RNA) where: Base-Base interactions energy: -194.009 where: short stacking energy: -84.408 Base-Backbone interact. energy: -0.002 local terms energy: -94.100359 where: bonds (distance) C4'-P energy: -20.146 bonds (distance) P-C4' energy: -17.754 flat angles C4'-P-C4' energy: -18.215 flat angles P-C4'-P energy: -12.903 tors. eta vs tors. theta energy: -25.083 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -284.418972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.418972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.724211 (E_RNA) where: Base-Base interactions energy: -194.097 where: short stacking energy: -79.202 Base-Backbone interact. energy: -0.006 local terms energy: -90.621294 where: bonds (distance) C4'-P energy: -19.909 bonds (distance) P-C4' energy: -12.804 flat angles C4'-P-C4' energy: -19.914 flat angles P-C4'-P energy: -9.801 tors. eta vs tors. theta energy: -28.194 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -282.184627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.184627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.380916 (E_RNA) where: Base-Base interactions energy: -199.110 where: short stacking energy: -89.171 Base-Backbone interact. energy: 0.854 local terms energy: -84.124378 where: bonds (distance) C4'-P energy: -12.976 bonds (distance) P-C4' energy: -16.861 flat angles C4'-P-C4' energy: -19.323 flat angles P-C4'-P energy: -10.742 tors. eta vs tors. theta energy: -24.222 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: 11 Temperature: 1.200000 Total energy: -281.348112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.348112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.625325 (E_RNA) where: Base-Base interactions energy: -195.446 where: short stacking energy: -87.318 Base-Backbone interact. energy: -0.022 local terms energy: -86.157253 where: bonds (distance) C4'-P energy: -12.253 bonds (distance) P-C4' energy: -16.947 flat angles C4'-P-C4' energy: -19.483 flat angles P-C4'-P energy: -12.184 tors. eta vs tors. theta energy: -25.291 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -275.991096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.991096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.155469 (E_RNA) where: Base-Base interactions energy: -189.385 where: short stacking energy: -77.879 Base-Backbone interact. energy: -0.418 local terms energy: -86.352461 where: bonds (distance) C4'-P energy: -15.605 bonds (distance) P-C4' energy: -18.950 flat angles C4'-P-C4' energy: -15.147 flat angles P-C4'-P energy: -14.112 tors. eta vs tors. theta energy: -22.539 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: 11 Temperature: 1.300000 Total energy: -212.809140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.809140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.736047 (E_RNA) where: Base-Base interactions energy: -148.748 where: short stacking energy: -68.520 Base-Backbone interact. energy: 0.440 local terms energy: -67.427934 where: bonds (distance) C4'-P energy: -10.910 bonds (distance) P-C4' energy: -12.834 flat angles C4'-P-C4' energy: -18.449 flat angles P-C4'-P energy: -2.074 tors. eta vs tors. theta energy: -23.161 Dist. restrs. and SS energy: 2.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -214.302792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.302792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.496295 (E_RNA) where: Base-Base interactions energy: -145.270 where: short stacking energy: -59.501 Base-Backbone interact. energy: -0.367 local terms energy: -73.860109 where: bonds (distance) C4'-P energy: -17.807 bonds (distance) P-C4' energy: -10.523 flat angles C4'-P-C4' energy: -16.515 flat angles P-C4'-P energy: -12.053 tors. eta vs tors. theta energy: -16.962 Dist. restrs. and SS energy: 5.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -308.120300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.120300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.166567 (E_RNA) where: Base-Base interactions energy: -207.589 where: short stacking energy: -92.810 Base-Backbone interact. energy: -0.356 local terms energy: -100.221961 where: bonds (distance) C4'-P energy: -19.148 bonds (distance) P-C4' energy: -18.451 flat angles C4'-P-C4' energy: -20.678 flat angles P-C4'-P energy: -12.281 tors. eta vs tors. theta energy: -29.665 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: 1 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -295.446268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.446268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.555057 (E_RNA) where: Base-Base interactions energy: -202.992 where: short stacking energy: -87.132 Base-Backbone interact. energy: -0.041 local terms energy: -92.521702 where: bonds (distance) C4'-P energy: -16.888 bonds (distance) P-C4' energy: -16.940 flat angles C4'-P-C4' energy: -19.050 flat angles P-C4'-P energy: -12.238 tors. eta vs tors. theta energy: -27.405 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -293.300031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.300031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.360342 (E_RNA) where: Base-Base interactions energy: -197.965 where: short stacking energy: -87.698 Base-Backbone interact. energy: -0.091 local terms energy: -95.304564 where: bonds (distance) C4'-P energy: -16.445 bonds (distance) P-C4' energy: -19.693 flat angles C4'-P-C4' energy: -20.636 flat angles P-C4'-P energy: -10.292 tors. eta vs tors. theta energy: -28.238 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: 7 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -290.749614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.749614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.011047 (E_RNA) where: Base-Base interactions energy: -192.716 where: short stacking energy: -85.270 Base-Backbone interact. energy: -0.851 local terms energy: -97.444966 where: bonds (distance) C4'-P energy: -17.057 bonds (distance) P-C4' energy: -16.546 flat angles C4'-P-C4' energy: -21.298 flat angles P-C4'-P energy: -14.482 tors. eta vs tors. theta energy: -28.061 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: 5 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -283.202105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.202105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.480641 (E_RNA) where: Base-Base interactions energy: -196.867 where: short stacking energy: -83.581 Base-Backbone interact. energy: -0.213 local terms energy: -86.400665 where: bonds (distance) C4'-P energy: -17.141 bonds (distance) P-C4' energy: -13.345 flat angles C4'-P-C4' energy: -19.356 flat angles P-C4'-P energy: -9.855 tors. eta vs tors. theta energy: -26.704 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -275.041052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.041052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.264617 (E_RNA) where: Base-Base interactions energy: -190.147 where: short stacking energy: -79.865 Base-Backbone interact. energy: -0.013 local terms energy: -85.105326 where: bonds (distance) C4'-P energy: -17.455 bonds (distance) P-C4' energy: -10.898 flat angles C4'-P-C4' energy: -20.981 flat angles P-C4'-P energy: -12.344 tors. eta vs tors. theta energy: -23.427 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: 8 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -283.224137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.224137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.507002 (E_RNA) where: Base-Base interactions energy: -196.355 where: short stacking energy: -85.508 Base-Backbone interact. energy: -0.054 local terms energy: -87.098757 where: bonds (distance) C4'-P energy: -17.431 bonds (distance) P-C4' energy: -11.265 flat angles C4'-P-C4' energy: -20.133 flat angles P-C4'-P energy: -10.762 tors. eta vs tors. theta energy: -27.508 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -275.450814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.450814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.124725 (E_RNA) where: Base-Base interactions energy: -188.367 where: short stacking energy: -82.394 Base-Backbone interact. energy: -0.089 local terms energy: -87.668262 where: bonds (distance) C4'-P energy: -19.347 bonds (distance) P-C4' energy: -13.371 flat angles C4'-P-C4' energy: -18.362 flat angles P-C4'-P energy: -8.926 tors. eta vs tors. theta energy: -27.662 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: 9, replica: 9 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -263.502027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.502027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.647033 (E_RNA) where: Base-Base interactions energy: -184.512 where: short stacking energy: -73.913 Base-Backbone interact. energy: -0.042 local terms energy: -79.092669 where: bonds (distance) C4'-P energy: -13.133 bonds (distance) P-C4' energy: -16.610 flat angles C4'-P-C4' energy: -16.966 flat angles P-C4'-P energy: -9.835 tors. eta vs tors. theta energy: -22.548 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: 2 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -252.306091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.306091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.528221 (E_RNA) where: Base-Base interactions energy: -173.720 where: short stacking energy: -73.070 Base-Backbone interact. energy: -0.138 local terms energy: -78.670758 where: bonds (distance) C4'-P energy: -15.865 bonds (distance) P-C4' energy: -15.206 flat angles C4'-P-C4' energy: -13.535 flat angles P-C4'-P energy: -10.778 tors. eta vs tors. theta energy: -23.287 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: 1, replica: 4 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -299.749576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.749576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.776045 (E_RNA) where: Base-Base interactions energy: -201.810 where: short stacking energy: -84.823 Base-Backbone interact. energy: -0.001 local terms energy: -97.964824 where: bonds (distance) C4'-P energy: -16.979 bonds (distance) P-C4' energy: -19.799 flat angles C4'-P-C4' energy: -19.393 flat angles P-C4'-P energy: -13.835 tors. eta vs tors. theta energy: -27.959 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -292.802939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.802939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.126268 (E_RNA) where: Base-Base interactions energy: -201.667 where: short stacking energy: -88.371 Base-Backbone interact. energy: -0.001 local terms energy: -91.458703 where: bonds (distance) C4'-P energy: -17.009 bonds (distance) P-C4' energy: -19.622 flat angles C4'-P-C4' energy: -18.424 flat angles P-C4'-P energy: -11.405 tors. eta vs tors. theta energy: -24.999 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: 1 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -296.126088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.126088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.127252 (E_RNA) where: Base-Base interactions energy: -204.279 where: short stacking energy: -85.350 Base-Backbone interact. energy: -0.029 local terms energy: -91.818923 where: bonds (distance) C4'-P energy: -16.612 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -18.346 flat angles P-C4'-P energy: -14.537 tors. eta vs tors. theta energy: -23.702 Dist. restrs. and SS energy: 0.001 (S_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: 13 Temperature: 1.050000 Total energy: -289.177813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.177813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.321515 (E_RNA) where: Base-Base interactions energy: -197.696 where: short stacking energy: -83.985 Base-Backbone interact. energy: -0.013 local terms energy: -91.612345 where: bonds (distance) C4'-P energy: -17.025 bonds (distance) P-C4' energy: -18.258 flat angles C4'-P-C4' energy: -19.311 flat angles P-C4'-P energy: -12.112 tors. eta vs tors. theta energy: -24.906 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -290.190768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.190768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.288446 (E_RNA) where: Base-Base interactions energy: -196.562 where: short stacking energy: -88.858 Base-Backbone interact. energy: -0.001 local terms energy: -93.725947 where: bonds (distance) C4'-P energy: -19.401 bonds (distance) P-C4' energy: -18.787 flat angles C4'-P-C4' energy: -18.561 flat angles P-C4'-P energy: -9.637 tors. eta vs tors. theta energy: -27.340 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: 13 Temperature: 1.150000 Total energy: -279.649595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.649595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.839742 (E_RNA) where: Base-Base interactions energy: -194.190 where: short stacking energy: -83.336 Base-Backbone interact. energy: -0.311 local terms energy: -85.338941 where: bonds (distance) C4'-P energy: -13.812 bonds (distance) P-C4' energy: -19.721 flat angles C4'-P-C4' energy: -21.319 flat angles P-C4'-P energy: -3.207 tors. eta vs tors. theta energy: -27.281 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -272.434723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.434723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.540770 (E_RNA) where: Base-Base interactions energy: -191.055 where: short stacking energy: -80.320 Base-Backbone interact. energy: -0.100 local terms energy: -81.386223 where: bonds (distance) C4'-P energy: -11.113 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -14.681 flat angles P-C4'-P energy: -11.794 tors. eta vs tors. theta energy: -24.493 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: 8, replica: 3 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -274.270929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.270929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.322509 (E_RNA) where: Base-Base interactions energy: -196.877 where: short stacking energy: -86.032 Base-Backbone interact. energy: -0.085 local terms energy: -77.360424 where: bonds (distance) C4'-P energy: -9.487 bonds (distance) P-C4' energy: -18.260 flat angles C4'-P-C4' energy: -17.587 flat angles P-C4'-P energy: -6.307 tors. eta vs tors. theta energy: -25.720 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: 9, replica: 9 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -268.536069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.536069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.725510 (E_RNA) where: Base-Base interactions energy: -185.281 where: short stacking energy: -74.076 Base-Backbone interact. energy: -0.064 local terms energy: -83.380447 where: bonds (distance) C4'-P energy: -15.704 bonds (distance) P-C4' energy: -16.617 flat angles C4'-P-C4' energy: -19.807 flat angles P-C4'-P energy: -8.874 tors. eta vs tors. theta energy: -22.378 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: 2 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -269.979993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.979993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.530011 (E_RNA) where: Base-Base interactions energy: -188.024 where: short stacking energy: -83.518 Base-Backbone interact. energy: -0.105 local terms energy: -82.401332 where: bonds (distance) C4'-P energy: -14.748 bonds (distance) P-C4' energy: -11.620 flat angles C4'-P-C4' energy: -18.073 flat angles P-C4'-P energy: -13.719 tors. eta vs tors. theta energy: -24.242 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -304.032072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.032072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.372105 (E_RNA) where: Base-Base interactions energy: -205.235 where: short stacking energy: -87.352 Base-Backbone interact. energy: -0.696 local terms energy: -98.441208 where: bonds (distance) C4'-P energy: -19.471 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -19.149 flat angles P-C4'-P energy: -12.455 tors. eta vs tors. theta energy: -26.757 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -293.062047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.062047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.641630 (E_RNA) where: Base-Base interactions energy: -193.537 where: short stacking energy: -83.903 Base-Backbone interact. energy: -0.710 local terms energy: -99.394443 where: bonds (distance) C4'-P energy: -19.500 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -18.674 flat angles P-C4'-P energy: -13.457 tors. eta vs tors. theta energy: -26.912 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: 3, replica: 1 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -288.181863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.181863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.684811 (E_RNA) where: Base-Base interactions energy: -191.449 where: short stacking energy: -86.231 Base-Backbone interact. energy: -0.000 local terms energy: -97.235384 where: bonds (distance) C4'-P energy: -14.185 bonds (distance) P-C4' energy: -20.775 flat angles C4'-P-C4' energy: -20.853 flat angles P-C4'-P energy: -14.252 tors. eta vs tors. theta energy: -27.171 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: 4, replica: 5 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -284.070574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.070574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.332073 (E_RNA) where: Base-Base interactions energy: -201.236 where: short stacking energy: -84.102 Base-Backbone interact. energy: -0.054 local terms energy: -83.041601 where: bonds (distance) C4'-P energy: -15.029 bonds (distance) P-C4' energy: -14.022 flat angles C4'-P-C4' energy: -15.095 flat angles P-C4'-P energy: -11.354 tors. eta vs tors. theta energy: -27.542 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: 14 Temperature: 1.100000 Total energy: -287.193835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.193835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.345129 (E_RNA) where: Base-Base interactions energy: -198.903 where: short stacking energy: -86.878 Base-Backbone interact. energy: -0.263 local terms energy: -88.179671 where: bonds (distance) C4'-P energy: -19.641 bonds (distance) P-C4' energy: -15.113 flat angles C4'-P-C4' energy: -14.166 flat angles P-C4'-P energy: -13.287 tors. eta vs tors. theta energy: -25.973 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -280.212910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.212910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.309864 (E_RNA) where: Base-Base interactions energy: -198.894 where: short stacking energy: -88.912 Base-Backbone interact. energy: -0.771 local terms energy: -80.644436 where: bonds (distance) C4'-P energy: -13.448 bonds (distance) P-C4' energy: -9.551 flat angles C4'-P-C4' energy: -19.139 flat angles P-C4'-P energy: -12.421 tors. eta vs tors. theta energy: -26.086 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -279.953466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.953466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.255917 (E_RNA) where: Base-Base interactions energy: -197.088 where: short stacking energy: -87.528 Base-Backbone interact. energy: -0.025 local terms energy: -83.143374 where: bonds (distance) C4'-P energy: -14.512 bonds (distance) P-C4' energy: -15.764 flat angles C4'-P-C4' energy: -15.243 flat angles P-C4'-P energy: -12.512 tors. eta vs tors. theta energy: -25.114 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -274.990605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.990605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.171967 (E_RNA) where: Base-Base interactions energy: -189.295 where: short stacking energy: -78.595 Base-Backbone interact. energy: -0.004 local terms energy: -85.873618 where: bonds (distance) C4'-P energy: -18.621 bonds (distance) P-C4' energy: -15.407 flat angles C4'-P-C4' energy: -19.856 flat angles P-C4'-P energy: -7.550 tors. eta vs tors. theta energy: -24.439 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: 2 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -268.981312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.981312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.061858 (E_RNA) where: Base-Base interactions energy: -184.568 where: short stacking energy: -80.980 Base-Backbone interact. energy: -0.000 local terms energy: -84.493644 where: bonds (distance) C4'-P energy: -17.592 bonds (distance) P-C4' energy: -14.254 flat angles C4'-P-C4' energy: -17.727 flat angles P-C4'-P energy: -11.441 tors. eta vs tors. theta energy: -23.480 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: 10, replica: 9 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -265.717755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.717755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.488974 (E_RNA) where: Base-Base interactions energy: -185.272 where: short stacking energy: -81.883 Base-Backbone interact. energy: -0.057 local terms energy: -81.159932 where: bonds (distance) C4'-P energy: -14.917 bonds (distance) P-C4' energy: -20.406 flat angles C4'-P-C4' energy: -15.910 flat angles P-C4'-P energy: -6.850 tors. eta vs tors. theta energy: -23.077 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: 1, replica: 6 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -299.652529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.652529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.808928 (E_RNA) where: Base-Base interactions energy: -206.440 where: short stacking energy: -90.710 Base-Backbone interact. energy: -0.004 local terms energy: -93.364803 where: bonds (distance) C4'-P energy: -19.994 bonds (distance) P-C4' energy: -16.468 flat angles C4'-P-C4' energy: -20.282 flat angles P-C4'-P energy: -9.923 tors. eta vs tors. theta energy: -26.697 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -300.098464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.098464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.098464 (E_RNA) where: Base-Base interactions energy: -205.288 where: short stacking energy: -86.168 Base-Backbone interact. energy: -0.048 local terms energy: -94.762317 where: bonds (distance) C4'-P energy: -20.286 bonds (distance) P-C4' energy: -15.780 flat angles C4'-P-C4' energy: -19.266 flat angles P-C4'-P energy: -11.714 tors. eta vs tors. theta energy: -27.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -292.563330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.563330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.685934 (E_RNA) where: Base-Base interactions energy: -202.347 where: short stacking energy: -87.390 Base-Backbone interact. energy: -0.043 local terms energy: -90.296117 where: bonds (distance) C4'-P energy: -17.905 bonds (distance) P-C4' energy: -18.234 flat angles C4'-P-C4' energy: -19.398 flat angles P-C4'-P energy: -12.023 tors. eta vs tors. theta energy: -22.737 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -278.224543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.224543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.595724 (E_RNA) where: Base-Base interactions energy: -191.421 where: short stacking energy: -80.180 Base-Backbone interact. energy: -0.027 local terms energy: -87.147846 where: bonds (distance) C4'-P energy: -12.712 bonds (distance) P-C4' energy: -19.654 flat angles C4'-P-C4' energy: -20.724 flat angles P-C4'-P energy: -11.429 tors. eta vs tors. theta energy: -22.628 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: 10 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -288.614293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.614293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.984346 (E_RNA) where: Base-Base interactions energy: -204.310 where: short stacking energy: -87.154 Base-Backbone interact. energy: -0.106 local terms energy: -84.568061 where: bonds (distance) C4'-P energy: -16.238 bonds (distance) P-C4' energy: -11.412 flat angles C4'-P-C4' energy: -18.098 flat angles P-C4'-P energy: -11.908 tors. eta vs tors. theta energy: -26.912 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: 15 Temperature: 1.150000 Total energy: -279.713034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.713034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.809382 (E_RNA) where: Base-Base interactions energy: -189.477 where: short stacking energy: -83.011 Base-Backbone interact. energy: -0.001 local terms energy: -90.331530 where: bonds (distance) C4'-P energy: -15.858 bonds (distance) P-C4' energy: -17.581 flat angles C4'-P-C4' energy: -19.366 flat angles P-C4'-P energy: -12.491 tors. eta vs tors. theta energy: -25.035 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -276.827413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.827413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.945096 (E_RNA) where: Base-Base interactions energy: -189.012 where: short stacking energy: -83.214 Base-Backbone interact. energy: -0.105 local terms energy: -87.827954 where: bonds (distance) C4'-P energy: -19.160 bonds (distance) P-C4' energy: -15.667 flat angles C4'-P-C4' energy: -18.715 flat angles P-C4'-P energy: -10.234 tors. eta vs tors. theta energy: -24.052 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -272.148111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.148111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.768644 (E_RNA) where: Base-Base interactions energy: -183.869 where: short stacking energy: -79.192 Base-Backbone interact. energy: -0.471 local terms energy: -88.428654 where: bonds (distance) C4'-P energy: -18.271 bonds (distance) P-C4' energy: -17.635 flat angles C4'-P-C4' energy: -17.814 flat angles P-C4'-P energy: -8.110 tors. eta vs tors. theta energy: -26.599 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: 9, replica: 3 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -247.543056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.543056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.596407 (E_RNA) where: Base-Base interactions energy: -172.998 where: short stacking energy: -72.899 Base-Backbone interact. energy: -0.224 local terms energy: -75.374732 where: bonds (distance) C4'-P energy: -13.245 bonds (distance) P-C4' energy: -17.138 flat angles C4'-P-C4' energy: -18.064 flat angles P-C4'-P energy: -8.473 tors. eta vs tors. theta energy: -18.455 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: 9 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -259.098690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.098690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.205977 (E_RNA) where: Base-Base interactions energy: -178.437 where: short stacking energy: -68.576 Base-Backbone interact. energy: 0.168 local terms energy: -80.936818 where: bonds (distance) C4'-P energy: -16.814 bonds (distance) P-C4' energy: -11.881 flat angles C4'-P-C4' energy: -18.642 flat angles P-C4'-P energy: -9.772 tors. eta vs tors. theta energy: -23.828 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: 1, replica: 6 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -305.537341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.537341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.032545 (E_RNA) where: Base-Base interactions energy: -206.184 where: short stacking energy: -89.503 Base-Backbone interact. energy: -0.002 local terms energy: -99.846919 where: bonds (distance) C4'-P energy: -15.153 bonds (distance) P-C4' energy: -19.394 flat angles C4'-P-C4' energy: -22.496 flat angles P-C4'-P energy: -14.716 tors. eta vs tors. theta energy: -28.087 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: 2, replica: 1 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -298.195301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.195301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.401206 (E_RNA) where: Base-Base interactions energy: -199.646 where: short stacking energy: -85.959 Base-Backbone interact. energy: -0.100 local terms energy: -98.655048 where: bonds (distance) C4'-P energy: -20.526 bonds (distance) P-C4' energy: -17.781 flat angles C4'-P-C4' energy: -20.787 flat angles P-C4'-P energy: -11.991 tors. eta vs tors. theta energy: -27.570 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -296.361676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.361676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.361676 (E_RNA) where: Base-Base interactions energy: -205.761 where: short stacking energy: -87.661 Base-Backbone interact. energy: -0.108 local terms energy: -90.491829 where: bonds (distance) C4'-P energy: -10.868 bonds (distance) P-C4' energy: -18.572 flat angles C4'-P-C4' energy: -19.764 flat angles P-C4'-P energy: -14.758 tors. eta vs tors. theta energy: -26.531 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: 5 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -289.436386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.436386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.622377 (E_RNA) where: Base-Base interactions energy: -196.630 where: short stacking energy: -88.426 Base-Backbone interact. energy: -0.013 local terms energy: -92.979814 where: bonds (distance) C4'-P energy: -17.253 bonds (distance) P-C4' energy: -18.701 flat angles C4'-P-C4' energy: -18.524 flat angles P-C4'-P energy: -12.528 tors. eta vs tors. theta energy: -25.973 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: 8 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -286.053024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.053024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.173888 (E_RNA) where: Base-Base interactions energy: -200.987 where: short stacking energy: -85.639 Base-Backbone interact. energy: -0.282 local terms energy: -84.904794 where: bonds (distance) C4'-P energy: -13.667 bonds (distance) P-C4' energy: -17.264 flat angles C4'-P-C4' energy: -20.787 flat angles P-C4'-P energy: -7.584 tors. eta vs tors. theta energy: -25.603 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: 10 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -275.882197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.882197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.926015 (E_RNA) where: Base-Base interactions energy: -190.222 where: short stacking energy: -83.203 Base-Backbone interact. energy: -0.304 local terms energy: -85.399202 where: bonds (distance) C4'-P energy: -12.963 bonds (distance) P-C4' energy: -17.800 flat angles C4'-P-C4' energy: -18.701 flat angles P-C4'-P energy: -8.547 tors. eta vs tors. theta energy: -27.389 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: 2 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -281.913743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.913743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.379065 (E_RNA) where: Base-Base interactions energy: -197.299 where: short stacking energy: -84.111 Base-Backbone interact. energy: -0.637 local terms energy: -84.442857 where: bonds (distance) C4'-P energy: -14.934 bonds (distance) P-C4' energy: -16.902 flat angles C4'-P-C4' energy: -17.521 flat angles P-C4'-P energy: -9.833 tors. eta vs tors. theta energy: -25.253 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -275.457677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.457677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.950957 (E_RNA) where: Base-Base interactions energy: -190.648 where: short stacking energy: -88.791 Base-Backbone interact. energy: -0.617 local terms energy: -84.685309 where: bonds (distance) C4'-P energy: -11.714 bonds (distance) P-C4' energy: -14.833 flat angles C4'-P-C4' energy: -22.566 flat angles P-C4'-P energy: -8.972 tors. eta vs tors. theta energy: -26.600 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: 9, replica: 9 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -277.590727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.590727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.098390 (E_RNA) where: Base-Base interactions energy: -188.033 where: short stacking energy: -78.027 Base-Backbone interact. energy: -0.001 local terms energy: -90.063985 where: bonds (distance) C4'-P energy: -14.764 bonds (distance) P-C4' energy: -17.548 flat angles C4'-P-C4' energy: -21.573 flat angles P-C4'-P energy: -10.037 tors. eta vs tors. theta energy: -26.143 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -262.146403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.146403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.754478 (E_RNA) where: Base-Base interactions energy: -184.309 where: short stacking energy: -74.066 Base-Backbone interact. energy: -0.201 local terms energy: -79.244575 where: bonds (distance) C4'-P energy: -13.241 bonds (distance) P-C4' energy: -17.827 flat angles C4'-P-C4' energy: -18.005 flat angles P-C4'-P energy: -4.150 tors. eta vs tors. theta energy: -26.021 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: 1, replica: 6 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -301.385099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.385099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.606022 (E_RNA) where: Base-Base interactions energy: -207.989 where: short stacking energy: -88.946 Base-Backbone interact. energy: -0.264 local terms energy: -93.353193 where: bonds (distance) C4'-P energy: -16.056 bonds (distance) P-C4' energy: -19.830 flat angles C4'-P-C4' energy: -18.413 flat angles P-C4'-P energy: -9.917 tors. eta vs tors. theta energy: -29.137 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: 4 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -305.492260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.492260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.660217 (E_RNA) where: Base-Base interactions energy: -205.963 where: short stacking energy: -91.509 Base-Backbone interact. energy: -0.096 local terms energy: -99.601427 where: bonds (distance) C4'-P energy: -20.668 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -19.155 flat angles P-C4'-P energy: -11.252 tors. eta vs tors. theta energy: -27.929 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -296.800635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.800635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.970783 (E_RNA) where: Base-Base interactions energy: -198.203 where: short stacking energy: -87.092 Base-Backbone interact. energy: -0.013 local terms energy: -98.755058 where: bonds (distance) C4'-P energy: -15.227 bonds (distance) P-C4' energy: -19.453 flat angles C4'-P-C4' energy: -19.547 flat angles P-C4'-P energy: -16.707 tors. eta vs tors. theta energy: -27.821 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: 5 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -293.644248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.644248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.644248 (E_RNA) where: Base-Base interactions energy: -204.057 where: short stacking energy: -89.312 Base-Backbone interact. energy: -0.148 local terms energy: -89.439293 where: bonds (distance) C4'-P energy: -14.354 bonds (distance) P-C4' energy: -18.415 flat angles C4'-P-C4' energy: -19.160 flat angles P-C4'-P energy: -13.605 tors. eta vs tors. theta energy: -23.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -289.206195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.206195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.304405 (E_RNA) where: Base-Base interactions energy: -200.507 where: short stacking energy: -85.332 Base-Backbone interact. energy: -0.001 local terms energy: -88.796532 where: bonds (distance) C4'-P energy: -16.052 bonds (distance) P-C4' energy: -15.205 flat angles C4'-P-C4' energy: -18.669 flat angles P-C4'-P energy: -13.079 tors. eta vs tors. theta energy: -25.792 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: 2 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -280.107702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.107702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.643745 (E_RNA) where: Base-Base interactions energy: -193.868 where: short stacking energy: -83.318 Base-Backbone interact. energy: -0.021 local terms energy: -86.754977 where: bonds (distance) C4'-P energy: -15.029 bonds (distance) P-C4' energy: -14.158 flat angles C4'-P-C4' energy: -18.266 flat angles P-C4'-P energy: -12.749 tors. eta vs tors. theta energy: -26.554 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -278.871230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.871230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.983783 (E_RNA) where: Base-Base interactions energy: -198.083 where: short stacking energy: -83.980 Base-Backbone interact. energy: -0.501 local terms energy: -80.400101 where: bonds (distance) C4'-P energy: -13.037 bonds (distance) P-C4' energy: -14.203 flat angles C4'-P-C4' energy: -17.377 flat angles P-C4'-P energy: -12.971 tors. eta vs tors. theta energy: -22.812 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -274.535876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.535876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.027495 (E_RNA) where: Base-Base interactions energy: -187.050 where: short stacking energy: -81.658 Base-Backbone interact. energy: -0.716 local terms energy: -87.261113 where: bonds (distance) C4'-P energy: -17.082 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -19.438 flat angles P-C4'-P energy: -7.770 tors. eta vs tors. theta energy: -27.574 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -263.878169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.878169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.156774 (E_RNA) where: Base-Base interactions energy: -176.602 where: short stacking energy: -76.003 Base-Backbone interact. energy: 0.097 local terms energy: -87.651168 where: bonds (distance) C4'-P energy: -15.191 bonds (distance) P-C4' energy: -19.714 flat angles C4'-P-C4' energy: -18.930 flat angles P-C4'-P energy: -9.458 tors. eta vs tors. theta energy: -24.357 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -242.567316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.567316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.893511 (E_RNA) where: Base-Base interactions energy: -177.776 where: short stacking energy: -72.973 Base-Backbone interact. energy: -0.111 local terms energy: -65.006668 where: bonds (distance) C4'-P energy: -10.817 bonds (distance) P-C4' energy: -10.946 flat angles C4'-P-C4' energy: -14.391 flat angles P-C4'-P energy: -4.087 tors. eta vs tors. theta energy: -24.766 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -305.878428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.878428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.888129 (E_RNA) where: Base-Base interactions energy: -211.841 where: short stacking energy: -91.418 Base-Backbone interact. energy: -0.099 local terms energy: -93.948532 where: bonds (distance) C4'-P energy: -15.434 bonds (distance) P-C4' energy: -19.535 flat angles C4'-P-C4' energy: -19.066 flat angles P-C4'-P energy: -12.364 tors. eta vs tors. theta energy: -27.549 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: 2, replica: 6 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -302.535990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.535990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.585687 (E_RNA) where: Base-Base interactions energy: -208.608 where: short stacking energy: -88.713 Base-Backbone interact. energy: -0.166 local terms energy: -93.812398 where: bonds (distance) C4'-P energy: -12.463 bonds (distance) P-C4' energy: -19.468 flat angles C4'-P-C4' energy: -20.873 flat angles P-C4'-P energy: -13.302 tors. eta vs tors. theta energy: -27.707 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -288.959981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.959981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.225669 (E_RNA) where: Base-Base interactions energy: -200.496 where: short stacking energy: -84.908 Base-Backbone interact. energy: -0.131 local terms energy: -88.599031 where: bonds (distance) C4'-P energy: -16.875 bonds (distance) P-C4' energy: -14.112 flat angles C4'-P-C4' energy: -18.110 flat angles P-C4'-P energy: -13.397 tors. eta vs tors. theta energy: -26.105 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -296.202138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.202138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.207116 (E_RNA) where: Base-Base interactions energy: -210.376 where: short stacking energy: -92.449 Base-Backbone interact. energy: -0.089 local terms energy: -85.742696 where: bonds (distance) C4'-P energy: -17.028 bonds (distance) P-C4' energy: -12.214 flat angles C4'-P-C4' energy: -18.390 flat angles P-C4'-P energy: -12.738 tors. eta vs tors. theta energy: -25.373 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -296.835465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.835465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.059324 (E_RNA) where: Base-Base interactions energy: -199.865 where: short stacking energy: -87.540 Base-Backbone interact. energy: -0.099 local terms energy: -97.095670 where: bonds (distance) C4'-P energy: -20.892 bonds (distance) P-C4' energy: -17.777 flat angles C4'-P-C4' energy: -18.825 flat angles P-C4'-P energy: -11.053 tors. eta vs tors. theta energy: -28.548 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: 8 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -284.179465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.179465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.207962 (E_RNA) where: Base-Base interactions energy: -195.020 where: short stacking energy: -86.516 Base-Backbone interact. energy: -0.108 local terms energy: -89.078993 where: bonds (distance) C4'-P energy: -16.809 bonds (distance) P-C4' energy: -16.893 flat angles C4'-P-C4' energy: -16.528 flat angles P-C4'-P energy: -10.388 tors. eta vs tors. theta energy: -28.462 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: 7, replica: 10 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -279.402744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.402744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.629729 (E_RNA) where: Base-Base interactions energy: -194.233 where: short stacking energy: -87.063 Base-Backbone interact. energy: -0.200 local terms energy: -85.197384 where: bonds (distance) C4'-P energy: -17.061 bonds (distance) P-C4' energy: -15.941 flat angles C4'-P-C4' energy: -19.550 flat angles P-C4'-P energy: -8.003 tors. eta vs tors. theta energy: -24.642 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -275.483299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.483299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.670908 (E_RNA) where: Base-Base interactions energy: -190.231 where: short stacking energy: -83.350 Base-Backbone interact. energy: 0.240 local terms energy: -85.679909 where: bonds (distance) C4'-P energy: -16.106 bonds (distance) P-C4' energy: -16.965 flat angles C4'-P-C4' energy: -17.747 flat angles P-C4'-P energy: -7.536 tors. eta vs tors. theta energy: -27.326 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -267.441352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.441352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.073991 (E_RNA) where: Base-Base interactions energy: -184.543 where: short stacking energy: -78.631 Base-Backbone interact. energy: -0.076 local terms energy: -83.455742 where: bonds (distance) C4'-P energy: -9.109 bonds (distance) P-C4' energy: -17.385 flat angles C4'-P-C4' energy: -17.728 flat angles P-C4'-P energy: -12.077 tors. eta vs tors. theta energy: -27.157 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -230.510848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.510848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.993224 (E_RNA) where: Base-Base interactions energy: -162.445 where: short stacking energy: -65.724 Base-Backbone interact. energy: -0.011 local terms energy: -68.537707 where: bonds (distance) C4'-P energy: -14.339 bonds (distance) P-C4' energy: -11.392 flat angles C4'-P-C4' energy: -13.719 flat angles P-C4'-P energy: -11.008 tors. eta vs tors. theta energy: -18.079 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: 1, replica: 4 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -304.006956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.006956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.006956 (E_RNA) where: Base-Base interactions energy: -211.839 where: short stacking energy: -93.078 Base-Backbone interact. energy: -0.129 local terms energy: -92.039485 where: bonds (distance) C4'-P energy: -19.042 bonds (distance) P-C4' energy: -18.079 flat angles C4'-P-C4' energy: -18.020 flat angles P-C4'-P energy: -9.345 tors. eta vs tors. theta energy: -27.554 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -297.684956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.684956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.069606 (E_RNA) where: Base-Base interactions energy: -203.005 where: short stacking energy: -87.734 Base-Backbone interact. energy: -0.000 local terms energy: -95.063960 where: bonds (distance) C4'-P energy: -15.361 bonds (distance) P-C4' energy: -17.655 flat angles C4'-P-C4' energy: -19.803 flat angles P-C4'-P energy: -13.884 tors. eta vs tors. theta energy: -28.361 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -296.107906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.107906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.237946 (E_RNA) where: Base-Base interactions energy: -204.794 where: short stacking energy: -88.195 Base-Backbone interact. energy: -0.692 local terms energy: -90.751766 where: bonds (distance) C4'-P energy: -18.573 bonds (distance) P-C4' energy: -15.340 flat angles C4'-P-C4' energy: -18.839 flat angles P-C4'-P energy: -11.287 tors. eta vs tors. theta energy: -26.714 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: 2 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -290.668826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.668826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.778453 (E_RNA) where: Base-Base interactions energy: -195.684 where: short stacking energy: -84.894 Base-Backbone interact. energy: -0.031 local terms energy: -95.063075 where: bonds (distance) C4'-P energy: -18.549 bonds (distance) P-C4' energy: -18.066 flat angles C4'-P-C4' energy: -19.649 flat angles P-C4'-P energy: -13.676 tors. eta vs tors. theta energy: -25.124 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: 1 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -284.700021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.700021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.844518 (E_RNA) where: Base-Base interactions energy: -201.848 where: short stacking energy: -85.123 Base-Backbone interact. energy: -0.863 local terms energy: -82.133307 where: bonds (distance) C4'-P energy: -15.211 bonds (distance) P-C4' energy: -11.066 flat angles C4'-P-C4' energy: -19.136 flat angles P-C4'-P energy: -12.816 tors. eta vs tors. theta energy: -23.903 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -291.048830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.048830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.165008 (E_RNA) where: Base-Base interactions energy: -198.220 where: short stacking energy: -86.215 Base-Backbone interact. energy: -0.395 local terms energy: -92.550137 where: bonds (distance) C4'-P energy: -16.462 bonds (distance) P-C4' energy: -13.891 flat angles C4'-P-C4' energy: -20.315 flat angles P-C4'-P energy: -16.114 tors. eta vs tors. theta energy: -25.768 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: 8 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -277.063581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.063581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.128252 (E_RNA) where: Base-Base interactions energy: -191.501 where: short stacking energy: -78.979 Base-Backbone interact. energy: -0.026 local terms energy: -85.601029 where: bonds (distance) C4'-P energy: -15.874 bonds (distance) P-C4' energy: -18.135 flat angles C4'-P-C4' energy: -16.755 flat angles P-C4'-P energy: -9.332 tors. eta vs tors. theta energy: -25.505 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: 8, replica: 7 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -273.238822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.238822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.909934 (E_RNA) where: Base-Base interactions energy: -184.497 where: short stacking energy: -80.740 Base-Backbone interact. energy: -0.104 local terms energy: -89.309058 where: bonds (distance) C4'-P energy: -17.343 bonds (distance) P-C4' energy: -17.798 flat angles C4'-P-C4' energy: -17.086 flat angles P-C4'-P energy: -12.111 tors. eta vs tors. theta energy: -24.971 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: 9, replica: 9 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -269.613983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.613983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.495906 (E_RNA) where: Base-Base interactions energy: -189.261 where: short stacking energy: -83.004 Base-Backbone interact. energy: -0.241 local terms energy: -80.994045 where: bonds (distance) C4'-P energy: -14.918 bonds (distance) P-C4' energy: -14.763 flat angles C4'-P-C4' energy: -16.717 flat angles P-C4'-P energy: -7.735 tors. eta vs tors. theta energy: -26.861 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -230.450617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.450617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.740174 (E_RNA) where: Base-Base interactions energy: -165.048 where: short stacking energy: -68.623 Base-Backbone interact. energy: 0.786 local terms energy: -66.477581 where: bonds (distance) C4'-P energy: -16.296 bonds (distance) P-C4' energy: -9.225 flat angles C4'-P-C4' energy: -12.034 flat angles P-C4'-P energy: -10.066 tors. eta vs tors. theta energy: -18.857 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -302.684041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.684041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.862572 (E_RNA) where: Base-Base interactions energy: -202.454 where: short stacking energy: -90.768 Base-Backbone interact. energy: -0.081 local terms energy: -100.327667 where: bonds (distance) C4'-P energy: -20.419 bonds (distance) P-C4' energy: -19.738 flat angles C4'-P-C4' energy: -21.238 flat angles P-C4'-P energy: -10.974 tors. eta vs tors. theta energy: -27.958 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: 4 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -299.986152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.986152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.228550 (E_RNA) where: Base-Base interactions energy: -204.083 where: short stacking energy: -88.412 Base-Backbone interact. energy: -0.050 local terms energy: -96.096411 where: bonds (distance) C4'-P energy: -18.874 bonds (distance) P-C4' energy: -17.719 flat angles C4'-P-C4' energy: -20.670 flat angles P-C4'-P energy: -11.045 tors. eta vs tors. theta energy: -27.788 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: 2 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -294.873816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.873816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.891218 (E_RNA) where: Base-Base interactions energy: -201.515 where: short stacking energy: -89.779 Base-Backbone interact. energy: -0.000 local terms energy: -93.376178 where: bonds (distance) C4'-P energy: -17.258 bonds (distance) P-C4' energy: -18.349 flat angles C4'-P-C4' energy: -17.099 flat angles P-C4'-P energy: -12.495 tors. eta vs tors. theta energy: -28.175 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -292.825606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.825606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.915799 (E_RNA) where: Base-Base interactions energy: -199.153 where: short stacking energy: -86.208 Base-Backbone interact. energy: -0.001 local terms energy: -93.761885 where: bonds (distance) C4'-P energy: -17.878 bonds (distance) P-C4' energy: -16.468 flat angles C4'-P-C4' energy: -20.431 flat angles P-C4'-P energy: -15.141 tors. eta vs tors. theta energy: -23.843 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: 10 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -287.565285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.565285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.797845 (E_RNA) where: Base-Base interactions energy: -196.079 where: short stacking energy: -85.436 Base-Backbone interact. energy: -0.262 local terms energy: -91.456558 where: bonds (distance) C4'-P energy: -16.790 bonds (distance) P-C4' energy: -19.721 flat angles C4'-P-C4' energy: -17.496 flat angles P-C4'-P energy: -12.539 tors. eta vs tors. theta energy: -24.910 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -286.593065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.593065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.677745 (E_RNA) where: Base-Base interactions energy: -200.051 where: short stacking energy: -83.482 Base-Backbone interact. energy: -0.468 local terms energy: -86.159122 where: bonds (distance) C4'-P energy: -15.841 bonds (distance) P-C4' energy: -13.576 flat angles C4'-P-C4' energy: -18.637 flat angles P-C4'-P energy: -13.814 tors. eta vs tors. theta energy: -24.291 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -275.719105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.719105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.919610 (E_RNA) where: Base-Base interactions energy: -183.094 where: short stacking energy: -75.854 Base-Backbone interact. energy: 0.405 local terms energy: -93.230950 where: bonds (distance) C4'-P energy: -19.422 bonds (distance) P-C4' energy: -15.581 flat angles C4'-P-C4' energy: -16.752 flat angles P-C4'-P energy: -15.105 tors. eta vs tors. theta energy: -26.371 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: 8 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -272.921058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.921058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.087442 (E_RNA) where: Base-Base interactions energy: -195.239 where: short stacking energy: -82.139 Base-Backbone interact. energy: -0.791 local terms energy: -77.057448 where: bonds (distance) C4'-P energy: -11.692 bonds (distance) P-C4' energy: -14.509 flat angles C4'-P-C4' energy: -19.708 flat angles P-C4'-P energy: -7.196 tors. eta vs tors. theta energy: -23.952 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -274.317831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.317831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.879929 (E_RNA) where: Base-Base interactions energy: -189.468 where: short stacking energy: -83.859 Base-Backbone interact. energy: -0.268 local terms energy: -85.143848 where: bonds (distance) C4'-P energy: -19.401 bonds (distance) P-C4' energy: -15.784 flat angles C4'-P-C4' energy: -14.548 flat angles P-C4'-P energy: -7.729 tors. eta vs tors. theta energy: -27.682 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -212.381204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.381204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.869324 (E_RNA) where: Base-Base interactions energy: -145.778 where: short stacking energy: -64.202 Base-Backbone interact. energy: -1.090 local terms energy: -71.001873 where: bonds (distance) C4'-P energy: -18.855 bonds (distance) P-C4' energy: -15.429 flat angles C4'-P-C4' energy: -12.724 flat angles P-C4'-P energy: -5.131 tors. eta vs tors. theta energy: -18.862 Dist. restrs. and SS energy: 5.488 (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: 5 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -298.700726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.700726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.011156 (E_RNA) where: Base-Base interactions energy: -205.613 where: short stacking energy: -92.962 Base-Backbone interact. energy: -0.100 local terms energy: -93.298114 where: bonds (distance) C4'-P energy: -13.798 bonds (distance) P-C4' energy: -18.815 flat angles C4'-P-C4' energy: -20.889 flat angles P-C4'-P energy: -13.113 tors. eta vs tors. theta energy: -26.683 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -291.873662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.873662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.030960 (E_RNA) where: Base-Base interactions energy: -198.006 where: short stacking energy: -86.634 Base-Backbone interact. energy: -0.319 local terms energy: -93.705895 where: bonds (distance) C4'-P energy: -19.189 bonds (distance) P-C4' energy: -19.195 flat angles C4'-P-C4' energy: -19.837 flat angles P-C4'-P energy: -10.134 tors. eta vs tors. theta energy: -25.351 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -297.112263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.112263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.445535 (E_RNA) where: Base-Base interactions energy: -208.190 where: short stacking energy: -95.352 Base-Backbone interact. energy: -0.007 local terms energy: -89.248758 where: bonds (distance) C4'-P energy: -15.248 bonds (distance) P-C4' energy: -18.933 flat angles C4'-P-C4' energy: -18.701 flat angles P-C4'-P energy: -9.897 tors. eta vs tors. theta energy: -26.469 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: 6 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -290.786880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.786880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.792540 (E_RNA) where: Base-Base interactions energy: -206.009 where: short stacking energy: -89.419 Base-Backbone interact. energy: -0.003 local terms energy: -84.780638 where: bonds (distance) C4'-P energy: -14.734 bonds (distance) P-C4' energy: -14.912 flat angles C4'-P-C4' energy: -16.290 flat angles P-C4'-P energy: -12.478 tors. eta vs tors. theta energy: -26.368 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -284.498409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.498409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.771804 (E_RNA) where: Base-Base interactions energy: -188.253 where: short stacking energy: -82.211 Base-Backbone interact. energy: -0.011 local terms energy: -96.508103 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -19.256 flat angles C4'-P-C4' energy: -19.556 flat angles P-C4'-P energy: -6.813 tors. eta vs tors. theta energy: -29.860 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: 21 Temperature: 1.150000 Total energy: -282.659593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.659593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.903650 (E_RNA) where: Base-Base interactions energy: -204.343 where: short stacking energy: -90.751 Base-Backbone interact. energy: -0.033 local terms energy: -78.528341 where: bonds (distance) C4'-P energy: -11.461 bonds (distance) P-C4' energy: -18.842 flat angles C4'-P-C4' energy: -17.546 flat angles P-C4'-P energy: -3.020 tors. eta vs tors. theta energy: -27.659 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: 1 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -282.417456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.417456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.904626 (E_RNA) where: Base-Base interactions energy: -193.349 where: short stacking energy: -88.055 Base-Backbone interact. energy: -0.005 local terms energy: -89.550288 where: bonds (distance) C4'-P energy: -14.660 bonds (distance) P-C4' energy: -18.125 flat angles C4'-P-C4' energy: -19.572 flat angles P-C4'-P energy: -12.917 tors. eta vs tors. theta energy: -24.276 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -281.780019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.780019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.922585 (E_RNA) where: Base-Base interactions energy: -190.542 where: short stacking energy: -79.688 Base-Backbone interact. energy: -0.395 local terms energy: -90.986159 where: bonds (distance) C4'-P energy: -16.962 bonds (distance) P-C4' energy: -20.212 flat angles C4'-P-C4' energy: -15.293 flat angles P-C4'-P energy: -10.743 tors. eta vs tors. theta energy: -27.777 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -270.279970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.279970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.364684 (E_RNA) where: Base-Base interactions energy: -189.083 where: short stacking energy: -79.761 Base-Backbone interact. energy: -0.002 local terms energy: -81.279232 where: bonds (distance) C4'-P energy: -16.800 bonds (distance) P-C4' energy: -12.887 flat angles C4'-P-C4' energy: -16.461 flat angles P-C4'-P energy: -12.694 tors. eta vs tors. theta energy: -22.437 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -228.620546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.620546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.124945 (E_RNA) where: Base-Base interactions energy: -159.641 where: short stacking energy: -71.911 Base-Backbone interact. energy: -0.040 local terms energy: -70.444057 where: bonds (distance) C4'-P energy: -12.098 bonds (distance) P-C4' energy: -14.228 flat angles C4'-P-C4' energy: -16.219 flat angles P-C4'-P energy: -8.985 tors. eta vs tors. theta energy: -18.915 Dist. restrs. and SS energy: 1.504 (S_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: 22 Temperature: 0.900000 Total energy: -305.073746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.073746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.144143 (E_RNA) where: Base-Base interactions energy: -202.994 where: short stacking energy: -94.198 Base-Backbone interact. energy: -0.578 local terms energy: -101.571895 where: bonds (distance) C4'-P energy: -18.074 bonds (distance) P-C4' energy: -19.502 flat angles C4'-P-C4' energy: -21.983 flat angles P-C4'-P energy: -14.450 tors. eta vs tors. theta energy: -27.563 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: 5 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -294.935749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.935749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.137554 (E_RNA) where: Base-Base interactions energy: -199.251 where: short stacking energy: -89.574 Base-Backbone interact. energy: -0.291 local terms energy: -95.595672 where: bonds (distance) C4'-P energy: -16.814 bonds (distance) P-C4' energy: -18.533 flat angles C4'-P-C4' energy: -20.524 flat angles P-C4'-P energy: -12.385 tors. eta vs tors. theta energy: -27.339 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -291.791949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.791949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.809487 (E_RNA) where: Base-Base interactions energy: -205.252 where: short stacking energy: -86.407 Base-Backbone interact. energy: -0.001 local terms energy: -86.556991 where: bonds (distance) C4'-P energy: -11.315 bonds (distance) P-C4' energy: -15.143 flat angles C4'-P-C4' energy: -18.900 flat angles P-C4'-P energy: -13.229 tors. eta vs tors. theta energy: -27.969 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: 4, replica: 4 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -295.047443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.047443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.441356 (E_RNA) where: Base-Base interactions energy: -199.144 where: short stacking energy: -86.714 Base-Backbone interact. energy: -0.153 local terms energy: -96.144273 where: bonds (distance) C4'-P energy: -16.626 bonds (distance) P-C4' energy: -19.632 flat angles C4'-P-C4' energy: -18.712 flat angles P-C4'-P energy: -12.578 tors. eta vs tors. theta energy: -28.596 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -288.853563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.853563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.042727 (E_RNA) where: Base-Base interactions energy: -202.606 where: short stacking energy: -88.208 Base-Backbone interact. energy: -0.180 local terms energy: -86.257308 where: bonds (distance) C4'-P energy: -16.638 bonds (distance) P-C4' energy: -15.441 flat angles C4'-P-C4' energy: -14.496 flat angles P-C4'-P energy: -10.190 tors. eta vs tors. theta energy: -29.492 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -280.075219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.075219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.191193 (E_RNA) where: Base-Base interactions energy: -192.190 where: short stacking energy: -81.644 Base-Backbone interact. energy: -0.157 local terms energy: -87.843909 where: bonds (distance) C4'-P energy: -15.876 bonds (distance) P-C4' energy: -15.767 flat angles C4'-P-C4' energy: -18.332 flat angles P-C4'-P energy: -12.830 tors. eta vs tors. theta energy: -25.040 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: 8 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -269.460949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.460949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.759238 (E_RNA) where: Base-Base interactions energy: -197.476 where: short stacking energy: -83.574 Base-Backbone interact. energy: -0.093 local terms energy: -72.191088 where: bonds (distance) C4'-P energy: -10.969 bonds (distance) P-C4' energy: -13.550 flat angles C4'-P-C4' energy: -15.953 flat angles P-C4'-P energy: -6.811 tors. eta vs tors. theta energy: -24.909 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: 1 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -273.754623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.754623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.865568 (E_RNA) where: Base-Base interactions energy: -189.027 where: short stacking energy: -86.948 Base-Backbone interact. energy: -0.176 local terms energy: -84.662044 where: bonds (distance) C4'-P energy: -14.652 bonds (distance) P-C4' energy: -15.991 flat angles C4'-P-C4' energy: -19.110 flat angles P-C4'-P energy: -7.516 tors. eta vs tors. theta energy: -27.393 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -272.971360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.971360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.066760 (E_RNA) where: Base-Base interactions energy: -188.587 where: short stacking energy: -79.870 Base-Backbone interact. energy: -0.061 local terms energy: -84.418942 where: bonds (distance) C4'-P energy: -14.086 bonds (distance) P-C4' energy: -14.847 flat angles C4'-P-C4' energy: -14.797 flat angles P-C4'-P energy: -12.469 tors. eta vs tors. theta energy: -28.220 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: 10, replica: 3 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -260.643344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.643344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.698329 (E_RNA) where: Base-Base interactions energy: -186.372 where: short stacking energy: -83.809 Base-Backbone interact. energy: -0.029 local terms energy: -74.296977 where: bonds (distance) C4'-P energy: -15.821 bonds (distance) P-C4' energy: -9.045 flat angles C4'-P-C4' energy: -16.741 flat angles P-C4'-P energy: -6.201 tors. eta vs tors. theta energy: -26.490 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: 1, replica: 2 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -308.351917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.351917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.396961 (E_RNA) where: Base-Base interactions energy: -210.268 where: short stacking energy: -94.596 Base-Backbone interact. energy: -0.051 local terms energy: -98.077671 where: bonds (distance) C4'-P energy: -16.868 bonds (distance) P-C4' energy: -18.263 flat angles C4'-P-C4' energy: -22.089 flat angles P-C4'-P energy: -12.499 tors. eta vs tors. theta energy: -28.359 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -292.974262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.974262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.447481 (E_RNA) where: Base-Base interactions energy: -199.237 where: short stacking energy: -84.622 Base-Backbone interact. energy: -0.002 local terms energy: -94.207743 where: bonds (distance) C4'-P energy: -17.476 bonds (distance) P-C4' energy: -20.168 flat angles C4'-P-C4' energy: -17.603 flat angles P-C4'-P energy: -11.184 tors. eta vs tors. theta energy: -27.776 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -299.825799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.825799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.877293 (E_RNA) where: Base-Base interactions energy: -204.394 where: short stacking energy: -85.670 Base-Backbone interact. energy: -0.005 local terms energy: -95.478351 where: bonds (distance) C4'-P energy: -18.511 bonds (distance) P-C4' energy: -16.792 flat angles C4'-P-C4' energy: -19.241 flat angles P-C4'-P energy: -12.918 tors. eta vs tors. theta energy: -28.017 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: 10 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -294.574819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.574819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.678798 (E_RNA) where: Base-Base interactions energy: -204.225 where: short stacking energy: -87.061 Base-Backbone interact. energy: -0.593 local terms energy: -89.860524 where: bonds (distance) C4'-P energy: -14.921 bonds (distance) P-C4' energy: -18.007 flat angles C4'-P-C4' energy: -20.714 flat angles P-C4'-P energy: -12.176 tors. eta vs tors. theta energy: -24.043 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: 4 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -290.302836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.302836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.535264 (E_RNA) where: Base-Base interactions energy: -197.551 where: short stacking energy: -86.449 Base-Backbone interact. energy: -0.008 local terms energy: -92.976442 where: bonds (distance) C4'-P energy: -17.803 bonds (distance) P-C4' energy: -21.207 flat angles C4'-P-C4' energy: -20.254 flat angles P-C4'-P energy: -11.222 tors. eta vs tors. theta energy: -22.491 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: 7 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -285.549417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.549417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.612801 (E_RNA) where: Base-Base interactions energy: -196.683 where: short stacking energy: -87.713 Base-Backbone interact. energy: -0.001 local terms energy: -88.928583 where: bonds (distance) C4'-P energy: -18.423 bonds (distance) P-C4' energy: -14.581 flat angles C4'-P-C4' energy: -17.298 flat angles P-C4'-P energy: -9.715 tors. eta vs tors. theta energy: -28.911 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -273.930572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.930572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.184514 (E_RNA) where: Base-Base interactions energy: -187.806 where: short stacking energy: -76.042 Base-Backbone interact. energy: -0.617 local terms energy: -85.761750 where: bonds (distance) C4'-P energy: -11.030 bonds (distance) P-C4' energy: -17.523 flat angles C4'-P-C4' energy: -20.021 flat angles P-C4'-P energy: -12.936 tors. eta vs tors. theta energy: -24.251 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -276.384037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.384037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.459609 (E_RNA) where: Base-Base interactions energy: -192.974 where: short stacking energy: -80.271 Base-Backbone interact. energy: -0.010 local terms energy: -83.475059 where: bonds (distance) C4'-P energy: -14.978 bonds (distance) P-C4' energy: -13.261 flat angles C4'-P-C4' energy: -18.039 flat angles P-C4'-P energy: -12.842 tors. eta vs tors. theta energy: -24.355 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: 1 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -277.564543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.564543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.569741 (E_RNA) where: Base-Base interactions energy: -193.343 where: short stacking energy: -85.777 Base-Backbone interact. energy: -0.101 local terms energy: -84.126429 where: bonds (distance) C4'-P energy: -17.650 bonds (distance) P-C4' energy: -19.760 flat angles C4'-P-C4' energy: -17.096 flat angles P-C4'-P energy: -3.974 tors. eta vs tors. theta energy: -25.647 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -269.217621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.217621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.248043 (E_RNA) where: Base-Base interactions energy: -190.365 where: short stacking energy: -77.499 Base-Backbone interact. energy: -0.052 local terms energy: -78.830333 where: bonds (distance) C4'-P energy: -20.183 bonds (distance) P-C4' energy: -11.411 flat angles C4'-P-C4' energy: -13.898 flat angles P-C4'-P energy: -11.540 tors. eta vs tors. theta energy: -21.798 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: 1, replica: 2 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -303.781755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.781755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.134743 (E_RNA) where: Base-Base interactions energy: -205.985 where: short stacking energy: -91.458 Base-Backbone interact. energy: -0.867 local terms energy: -97.282165 where: bonds (distance) C4'-P energy: -18.106 bonds (distance) P-C4' energy: -18.460 flat angles C4'-P-C4' energy: -19.142 flat angles P-C4'-P energy: -15.773 tors. eta vs tors. theta energy: -25.802 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -297.840828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.840828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.977610 (E_RNA) where: Base-Base interactions energy: -208.743 where: short stacking energy: -89.846 Base-Backbone interact. energy: -0.268 local terms energy: -88.966913 where: bonds (distance) C4'-P energy: -15.808 bonds (distance) P-C4' energy: -17.061 flat angles C4'-P-C4' energy: -20.252 flat angles P-C4'-P energy: -9.340 tors. eta vs tors. theta energy: -26.506 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: 10 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -292.198386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.198386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.315610 (E_RNA) where: Base-Base interactions energy: -198.716 where: short stacking energy: -82.389 Base-Backbone interact. energy: -1.291 local terms energy: -92.308361 where: bonds (distance) C4'-P energy: -18.628 bonds (distance) P-C4' energy: -20.155 flat angles C4'-P-C4' energy: -18.606 flat angles P-C4'-P energy: -12.648 tors. eta vs tors. theta energy: -22.271 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -284.019903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.019903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.314279 (E_RNA) where: Base-Base interactions energy: -202.284 where: short stacking energy: -86.534 Base-Backbone interact. energy: -1.057 local terms energy: -80.973366 where: bonds (distance) C4'-P energy: -12.529 bonds (distance) P-C4' energy: -16.584 flat angles C4'-P-C4' energy: -18.395 flat angles P-C4'-P energy: -7.791 tors. eta vs tors. theta energy: -25.675 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -289.288602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.288602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.605463 (E_RNA) where: Base-Base interactions energy: -196.679 where: short stacking energy: -87.745 Base-Backbone interact. energy: -0.074 local terms energy: -92.852469 where: bonds (distance) C4'-P energy: -20.722 bonds (distance) P-C4' energy: -16.160 flat angles C4'-P-C4' energy: -21.268 flat angles P-C4'-P energy: -10.171 tors. eta vs tors. theta energy: -24.532 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -280.307522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.307522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.453189 (E_RNA) where: Base-Base interactions energy: -193.422 where: short stacking energy: -80.791 Base-Backbone interact. energy: -0.004 local terms energy: -87.027124 where: bonds (distance) C4'-P energy: -13.050 bonds (distance) P-C4' energy: -19.172 flat angles C4'-P-C4' energy: -20.039 flat angles P-C4'-P energy: -12.361 tors. eta vs tors. theta energy: -22.405 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: 9 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -279.892553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.892553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.140920 (E_RNA) where: Base-Base interactions energy: -189.085 where: short stacking energy: -80.286 Base-Backbone interact. energy: -0.282 local terms energy: -90.774268 where: bonds (distance) C4'-P energy: -16.343 bonds (distance) P-C4' energy: -11.987 flat angles C4'-P-C4' energy: -20.041 flat angles P-C4'-P energy: -14.657 tors. eta vs tors. theta energy: -27.745 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -282.806994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.806994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.160981 (E_RNA) where: Base-Base interactions energy: -195.441 where: short stacking energy: -83.776 Base-Backbone interact. energy: -0.004 local terms energy: -87.715595 where: bonds (distance) C4'-P energy: -16.954 bonds (distance) P-C4' energy: -16.275 flat angles C4'-P-C4' energy: -16.697 flat angles P-C4'-P energy: -12.650 tors. eta vs tors. theta energy: -25.140 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -268.505533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.505533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.647296 (E_RNA) where: Base-Base interactions energy: -189.097 where: short stacking energy: -82.676 Base-Backbone interact. energy: -0.003 local terms energy: -79.547319 where: bonds (distance) C4'-P energy: -15.572 bonds (distance) P-C4' energy: -14.276 flat angles C4'-P-C4' energy: -17.457 flat angles P-C4'-P energy: -8.671 tors. eta vs tors. theta energy: -23.571 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: 10, replica: 1 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -265.404332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.404332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.473022 (E_RNA) where: Base-Base interactions energy: -187.216 where: short stacking energy: -83.691 Base-Backbone interact. energy: -0.063 local terms energy: -78.193233 where: bonds (distance) C4'-P energy: -14.160 bonds (distance) P-C4' energy: -10.599 flat angles C4'-P-C4' energy: -15.289 flat angles P-C4'-P energy: -12.009 tors. eta vs tors. theta energy: -26.136 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: 1, replica: 2 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -301.818207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.818207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.058888 (E_RNA) where: Base-Base interactions energy: -203.008 where: short stacking energy: -90.090 Base-Backbone interact. energy: 0.793 local terms energy: -99.844460 where: bonds (distance) C4'-P energy: -19.640 bonds (distance) P-C4' energy: -19.168 flat angles C4'-P-C4' energy: -19.462 flat angles P-C4'-P energy: -14.324 tors. eta vs tors. theta energy: -27.250 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -292.694563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.694563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.797108 (E_RNA) where: Base-Base interactions energy: -201.081 where: short stacking energy: -84.063 Base-Backbone interact. energy: -0.745 local terms energy: -90.971429 where: bonds (distance) C4'-P energy: -17.798 bonds (distance) P-C4' energy: -16.302 flat angles C4'-P-C4' energy: -18.427 flat angles P-C4'-P energy: -10.903 tors. eta vs tors. theta energy: -27.541 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: 6 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -293.101361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.101361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.195671 (E_RNA) where: Base-Base interactions energy: -210.037 where: short stacking energy: -90.717 Base-Backbone interact. energy: -0.001 local terms energy: -83.157264 where: bonds (distance) C4'-P energy: -17.088 bonds (distance) P-C4' energy: -10.039 flat angles C4'-P-C4' energy: -20.188 flat angles P-C4'-P energy: -9.399 tors. eta vs tors. theta energy: -26.443 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -294.247051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.247051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.353955 (E_RNA) where: Base-Base interactions energy: -198.475 where: short stacking energy: -86.896 Base-Backbone interact. energy: -0.231 local terms energy: -95.647997 where: bonds (distance) C4'-P energy: -17.810 bonds (distance) P-C4' energy: -16.990 flat angles C4'-P-C4' energy: -21.779 flat angles P-C4'-P energy: -12.454 tors. eta vs tors. theta energy: -26.615 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -282.986619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.986619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.283041 (E_RNA) where: Base-Base interactions energy: -198.060 where: short stacking energy: -83.026 Base-Backbone interact. energy: -0.032 local terms energy: -85.190758 where: bonds (distance) C4'-P energy: -13.811 bonds (distance) P-C4' energy: -15.416 flat angles C4'-P-C4' energy: -16.573 flat angles P-C4'-P energy: -10.732 tors. eta vs tors. theta energy: -28.658 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: 4 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -277.621374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.621374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.916303 (E_RNA) where: Base-Base interactions energy: -196.250 where: short stacking energy: -88.787 Base-Backbone interact. energy: -0.005 local terms energy: -81.661568 where: bonds (distance) C4'-P energy: -14.909 bonds (distance) P-C4' energy: -14.551 flat angles C4'-P-C4' energy: -18.051 flat angles P-C4'-P energy: -10.546 tors. eta vs tors. theta energy: -23.605 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -285.086436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.086436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.271924 (E_RNA) where: Base-Base interactions energy: -201.514 where: short stacking energy: -86.818 Base-Backbone interact. energy: 0.548 local terms energy: -84.306053 where: bonds (distance) C4'-P energy: -16.947 bonds (distance) P-C4' energy: -12.462 flat angles C4'-P-C4' energy: -19.830 flat angles P-C4'-P energy: -12.522 tors. eta vs tors. theta energy: -22.545 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: 3 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -273.575692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.575692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.650217 (E_RNA) where: Base-Base interactions energy: -184.658 where: short stacking energy: -72.365 Base-Backbone interact. energy: -0.452 local terms energy: -88.540339 where: bonds (distance) C4'-P energy: -16.644 bonds (distance) P-C4' energy: -19.407 flat angles C4'-P-C4' energy: -18.091 flat angles P-C4'-P energy: -10.447 tors. eta vs tors. theta energy: -23.952 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: 9, replica: 8 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -276.625400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.625400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.748589 (E_RNA) where: Base-Base interactions energy: -185.461 where: short stacking energy: -81.218 Base-Backbone interact. energy: -0.000 local terms energy: -91.287521 where: bonds (distance) C4'-P energy: -15.815 bonds (distance) P-C4' energy: -17.756 flat angles C4'-P-C4' energy: -20.223 flat angles P-C4'-P energy: -12.449 tors. eta vs tors. theta energy: -25.043 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -271.769598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.769598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.920981 (E_RNA) where: Base-Base interactions energy: -189.264 where: short stacking energy: -83.287 Base-Backbone interact. energy: -0.016 local terms energy: -82.640596 where: bonds (distance) C4'-P energy: -16.726 bonds (distance) P-C4' energy: -15.517 flat angles C4'-P-C4' energy: -18.321 flat angles P-C4'-P energy: -6.812 tors. eta vs tors. theta energy: -25.264 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: 1, replica: 2 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -305.051878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.051878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.195110 (E_RNA) where: Base-Base interactions energy: -207.888 where: short stacking energy: -91.810 Base-Backbone interact. energy: -0.080 local terms energy: -97.227544 where: bonds (distance) C4'-P energy: -18.945 bonds (distance) P-C4' energy: -19.142 flat angles C4'-P-C4' energy: -18.932 flat angles P-C4'-P energy: -11.755 tors. eta vs tors. theta energy: -28.454 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -300.030101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.030101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.252859 (E_RNA) where: Base-Base interactions energy: -206.180 where: short stacking energy: -90.591 Base-Backbone interact. energy: -0.002 local terms energy: -94.071374 where: bonds (distance) C4'-P energy: -18.705 bonds (distance) P-C4' energy: -17.377 flat angles C4'-P-C4' energy: -18.589 flat angles P-C4'-P energy: -14.272 tors. eta vs tors. theta energy: -25.129 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: 7 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -293.366870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.366870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.414128 (E_RNA) where: Base-Base interactions energy: -203.820 where: short stacking energy: -88.578 Base-Backbone interact. energy: -0.163 local terms energy: -89.431249 where: bonds (distance) C4'-P energy: -13.518 bonds (distance) P-C4' energy: -18.396 flat angles C4'-P-C4' energy: -20.292 flat angles P-C4'-P energy: -9.854 tors. eta vs tors. theta energy: -27.371 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -295.407337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.407337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.522697 (E_RNA) where: Base-Base interactions energy: -206.735 where: short stacking energy: -89.537 Base-Backbone interact. energy: -0.003 local terms energy: -88.784606 where: bonds (distance) C4'-P energy: -16.594 bonds (distance) P-C4' energy: -13.782 flat angles C4'-P-C4' energy: -17.399 flat angles P-C4'-P energy: -11.867 tors. eta vs tors. theta energy: -29.143 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: 5 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -283.168587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.168587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.256152 (E_RNA) where: Base-Base interactions energy: -191.595 where: short stacking energy: -76.855 Base-Backbone interact. energy: 0.236 local terms energy: -91.896295 where: bonds (distance) C4'-P energy: -20.254 bonds (distance) P-C4' energy: -19.414 flat angles C4'-P-C4' energy: -16.981 flat angles P-C4'-P energy: -10.036 tors. eta vs tors. theta energy: -25.212 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -286.942985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.942985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.079664 (E_RNA) where: Base-Base interactions energy: -196.038 where: short stacking energy: -80.708 Base-Backbone interact. energy: -0.092 local terms energy: -90.949132 where: bonds (distance) C4'-P energy: -17.447 bonds (distance) P-C4' energy: -20.247 flat angles C4'-P-C4' energy: -20.439 flat angles P-C4'-P energy: -7.396 tors. eta vs tors. theta energy: -25.421 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -279.041180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.041180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.298548 (E_RNA) where: Base-Base interactions energy: -200.134 where: short stacking energy: -84.724 Base-Backbone interact. energy: 0.872 local terms energy: -80.037067 where: bonds (distance) C4'-P energy: -13.534 bonds (distance) P-C4' energy: -13.251 flat angles C4'-P-C4' energy: -15.278 flat angles P-C4'-P energy: -11.772 tors. eta vs tors. theta energy: -26.202 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -277.696403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.696403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.704852 (E_RNA) where: Base-Base interactions energy: -195.879 where: short stacking energy: -81.425 Base-Backbone interact. energy: -0.634 local terms energy: -81.192198 where: bonds (distance) C4'-P energy: -15.740 bonds (distance) P-C4' energy: -11.727 flat angles C4'-P-C4' energy: -20.285 flat angles P-C4'-P energy: -9.004 tors. eta vs tors. theta energy: -24.436 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -269.811973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.811973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.987371 (E_RNA) where: Base-Base interactions energy: -192.881 where: short stacking energy: -77.906 Base-Backbone interact. energy: -0.378 local terms energy: -76.728001 where: bonds (distance) C4'-P energy: -11.350 bonds (distance) P-C4' energy: -9.915 flat angles C4'-P-C4' energy: -16.598 flat angles P-C4'-P energy: -11.744 tors. eta vs tors. theta energy: -27.122 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -262.741651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.741651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.707403 (E_RNA) where: Base-Base interactions energy: -178.064 where: short stacking energy: -72.249 Base-Backbone interact. energy: -0.033 local terms energy: -85.610190 where: bonds (distance) C4'-P energy: -13.803 bonds (distance) P-C4' energy: -13.843 flat angles C4'-P-C4' energy: -21.210 flat angles P-C4'-P energy: -11.829 tors. eta vs tors. theta energy: -24.924 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -303.208553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.208553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.355737 (E_RNA) where: Base-Base interactions energy: -211.746 where: short stacking energy: -90.123 Base-Backbone interact. energy: -0.042 local terms energy: -91.567783 where: bonds (distance) C4'-P energy: -15.903 bonds (distance) P-C4' energy: -16.186 flat angles C4'-P-C4' energy: -19.646 flat angles P-C4'-P energy: -10.801 tors. eta vs tors. theta energy: -29.032 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: 7 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -301.934351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.934351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.082328 (E_RNA) where: Base-Base interactions energy: -206.975 where: short stacking energy: -88.449 Base-Backbone interact. energy: -0.145 local terms energy: -94.962439 where: bonds (distance) C4'-P energy: -16.054 bonds (distance) P-C4' energy: -20.066 flat angles C4'-P-C4' energy: -19.832 flat angles P-C4'-P energy: -13.804 tors. eta vs tors. theta energy: -25.207 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -293.360269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.360269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.482711 (E_RNA) where: Base-Base interactions energy: -197.122 where: short stacking energy: -87.833 Base-Backbone interact. energy: -0.001 local terms energy: -96.359204 where: bonds (distance) C4'-P energy: -18.867 bonds (distance) P-C4' energy: -17.356 flat angles C4'-P-C4' energy: -20.318 flat angles P-C4'-P energy: -14.887 tors. eta vs tors. theta energy: -24.931 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: 5 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -291.839947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.839947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.929918 (E_RNA) where: Base-Base interactions energy: -199.640 where: short stacking energy: -88.630 Base-Backbone interact. energy: -0.001 local terms energy: -92.289068 where: bonds (distance) C4'-P energy: -20.030 bonds (distance) P-C4' energy: -14.300 flat angles C4'-P-C4' energy: -18.888 flat angles P-C4'-P energy: -13.357 tors. eta vs tors. theta energy: -25.715 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: 6 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -303.430207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.430207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.514350 (E_RNA) where: Base-Base interactions energy: -213.724 where: short stacking energy: -91.679 Base-Backbone interact. energy: -0.377 local terms energy: -89.413305 where: bonds (distance) C4'-P energy: -16.249 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -16.444 flat angles P-C4'-P energy: -12.631 tors. eta vs tors. theta energy: -25.678 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -282.970735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.970735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.105257 (E_RNA) where: Base-Base interactions energy: -196.971 where: short stacking energy: -85.193 Base-Backbone interact. energy: -1.029 local terms energy: -85.105729 where: bonds (distance) C4'-P energy: -16.369 bonds (distance) P-C4' energy: -20.416 flat angles C4'-P-C4' energy: -18.052 flat angles P-C4'-P energy: -5.485 tors. eta vs tors. theta energy: -24.783 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: 27 Temperature: 1.200000 Total energy: -278.547409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.547409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.826468 (E_RNA) where: Base-Base interactions energy: -193.298 where: short stacking energy: -85.183 Base-Backbone interact. energy: -0.001 local terms energy: -85.527311 where: bonds (distance) C4'-P energy: -16.800 bonds (distance) P-C4' energy: -17.375 flat angles C4'-P-C4' energy: -16.003 flat angles P-C4'-P energy: -10.274 tors. eta vs tors. theta energy: -25.076 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -266.918814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.918814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.216341 (E_RNA) where: Base-Base interactions energy: -186.644 where: short stacking energy: -77.153 Base-Backbone interact. energy: -0.008 local terms energy: -80.564411 where: bonds (distance) C4'-P energy: -16.432 bonds (distance) P-C4' energy: -10.640 flat angles C4'-P-C4' energy: -16.146 flat angles P-C4'-P energy: -12.434 tors. eta vs tors. theta energy: -24.913 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -270.492805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.492805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.599709 (E_RNA) where: Base-Base interactions energy: -193.529 where: short stacking energy: -79.886 Base-Backbone interact. energy: -0.090 local terms energy: -76.981229 where: bonds (distance) C4'-P energy: -14.272 bonds (distance) P-C4' energy: -7.710 flat angles C4'-P-C4' energy: -20.359 flat angles P-C4'-P energy: -11.878 tors. eta vs tors. theta energy: -22.763 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -256.657831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.657831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.781287 (E_RNA) where: Base-Base interactions energy: -181.354 where: short stacking energy: -70.637 Base-Backbone interact. energy: -0.041 local terms energy: -75.385640 where: bonds (distance) C4'-P energy: -14.855 bonds (distance) P-C4' energy: -16.395 flat angles C4'-P-C4' energy: -15.793 flat angles P-C4'-P energy: -4.344 tors. eta vs tors. theta energy: -23.998 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: 1, replica: 7 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -302.829478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.829478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.023945 (E_RNA) where: Base-Base interactions energy: -199.518 where: short stacking energy: -84.993 Base-Backbone interact. energy: -0.379 local terms energy: -103.127680 where: bonds (distance) C4'-P energy: -19.632 bonds (distance) P-C4' energy: -20.053 flat angles C4'-P-C4' energy: -20.088 flat angles P-C4'-P energy: -17.010 tors. eta vs tors. theta energy: -26.345 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -299.511597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.511597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.562515 (E_RNA) where: Base-Base interactions energy: -204.121 where: short stacking energy: -84.280 Base-Backbone interact. energy: -0.645 local terms energy: -94.797464 where: bonds (distance) C4'-P energy: -16.491 bonds (distance) P-C4' energy: -16.756 flat angles C4'-P-C4' energy: -19.209 flat angles P-C4'-P energy: -16.273 tors. eta vs tors. theta energy: -26.069 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -292.487688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.487688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.623973 (E_RNA) where: Base-Base interactions energy: -199.471 where: short stacking energy: -86.207 Base-Backbone interact. energy: -0.004 local terms energy: -93.149023 where: bonds (distance) C4'-P energy: -18.415 bonds (distance) P-C4' energy: -18.287 flat angles C4'-P-C4' energy: -19.336 flat angles P-C4'-P energy: -12.173 tors. eta vs tors. theta energy: -24.937 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -291.384194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.384194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.465952 (E_RNA) where: Base-Base interactions energy: -201.218 where: short stacking energy: -83.661 Base-Backbone interact. energy: -0.007 local terms energy: -90.240898 where: bonds (distance) C4'-P energy: -16.714 bonds (distance) P-C4' energy: -19.040 flat angles C4'-P-C4' energy: -18.251 flat angles P-C4'-P energy: -14.329 tors. eta vs tors. theta energy: -21.907 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -290.065387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.065387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.604170 (E_RNA) where: Base-Base interactions energy: -196.810 where: short stacking energy: -84.911 Base-Backbone interact. energy: -0.280 local terms energy: -93.514900 where: bonds (distance) C4'-P energy: -17.207 bonds (distance) P-C4' energy: -14.626 flat angles C4'-P-C4' energy: -19.068 flat angles P-C4'-P energy: -16.355 tors. eta vs tors. theta energy: -26.259 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: 6, replica: 9 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -282.195484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.195484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.331251 (E_RNA) where: Base-Base interactions energy: -199.044 where: short stacking energy: -85.717 Base-Backbone interact. energy: -0.034 local terms energy: -83.253404 where: bonds (distance) C4'-P energy: -16.998 bonds (distance) P-C4' energy: -12.857 flat angles C4'-P-C4' energy: -18.255 flat angles P-C4'-P energy: -9.920 tors. eta vs tors. theta energy: -25.222 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: 28 Temperature: 1.200000 Total energy: -274.177997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.177997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.247153 (E_RNA) where: Base-Base interactions energy: -194.187 where: short stacking energy: -84.816 Base-Backbone interact. energy: -0.002 local terms energy: -80.058230 where: bonds (distance) C4'-P energy: -14.731 bonds (distance) P-C4' energy: -13.285 flat angles C4'-P-C4' energy: -14.354 flat angles P-C4'-P energy: -12.833 tors. eta vs tors. theta energy: -24.856 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: 4 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -274.377421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.377421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.662629 (E_RNA) where: Base-Base interactions energy: -188.951 where: short stacking energy: -79.321 Base-Backbone interact. energy: -0.136 local terms energy: -85.575282 where: bonds (distance) C4'-P energy: -15.406 bonds (distance) P-C4' energy: -16.285 flat angles C4'-P-C4' energy: -18.671 flat angles P-C4'-P energy: -8.402 tors. eta vs tors. theta energy: -26.812 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: 8 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -268.215704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.215704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.215704 (E_RNA) where: Base-Base interactions energy: -184.417 where: short stacking energy: -75.957 Base-Backbone interact. energy: 0.243 local terms energy: -84.042103 where: bonds (distance) C4'-P energy: -12.436 bonds (distance) P-C4' energy: -13.552 flat angles C4'-P-C4' energy: -19.889 flat angles P-C4'-P energy: -14.675 tors. eta vs tors. theta energy: -23.490 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: 10, replica: 3 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -272.100558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.100558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.131742 (E_RNA) where: Base-Base interactions energy: -189.632 where: short stacking energy: -74.779 Base-Backbone interact. energy: 1.461 local terms energy: -83.960883 where: bonds (distance) C4'-P energy: -15.900 bonds (distance) P-C4' energy: -16.414 flat angles C4'-P-C4' energy: -14.764 flat angles P-C4'-P energy: -12.927 tors. eta vs tors. theta energy: -23.956 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -305.102913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.102913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.385864 (E_RNA) where: Base-Base interactions energy: -212.144 where: short stacking energy: -90.351 Base-Backbone interact. energy: 0.346 local terms energy: -93.587023 where: bonds (distance) C4'-P energy: -15.476 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -21.763 flat angles P-C4'-P energy: -14.244 tors. eta vs tors. theta energy: -24.370 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -299.150985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.150985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.272365 (E_RNA) where: Base-Base interactions energy: -206.685 where: short stacking energy: -87.865 Base-Backbone interact. energy: -0.001 local terms energy: -92.586028 where: bonds (distance) C4'-P energy: -17.000 bonds (distance) P-C4' energy: -18.512 flat angles C4'-P-C4' energy: -18.400 flat angles P-C4'-P energy: -12.957 tors. eta vs tors. theta energy: -25.717 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: 2 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -289.036703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.036703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.127837 (E_RNA) where: Base-Base interactions energy: -209.099 where: short stacking energy: -92.934 Base-Backbone interact. energy: -0.011 local terms energy: -80.017726 where: bonds (distance) C4'-P energy: -9.051 bonds (distance) P-C4' energy: -14.378 flat angles C4'-P-C4' energy: -19.251 flat angles P-C4'-P energy: -15.226 tors. eta vs tors. theta energy: -22.111 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -292.585071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.585071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.812487 (E_RNA) where: Base-Base interactions energy: -202.966 where: short stacking energy: -93.789 Base-Backbone interact. energy: -0.192 local terms energy: -89.654806 where: bonds (distance) C4'-P energy: -13.453 bonds (distance) P-C4' energy: -17.970 flat angles C4'-P-C4' energy: -17.911 flat angles P-C4'-P energy: -12.702 tors. eta vs tors. theta energy: -27.618 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -289.249681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.249681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.415747 (E_RNA) where: Base-Base interactions energy: -196.129 where: short stacking energy: -84.834 Base-Backbone interact. energy: -0.005 local terms energy: -93.282042 where: bonds (distance) C4'-P energy: -14.223 bonds (distance) P-C4' energy: -18.002 flat angles C4'-P-C4' energy: -20.666 flat angles P-C4'-P energy: -14.479 tors. eta vs tors. theta energy: -25.912 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -281.478925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.478925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.555096 (E_RNA) where: Base-Base interactions energy: -187.611 where: short stacking energy: -79.447 Base-Backbone interact. energy: -0.222 local terms energy: -93.721736 where: bonds (distance) C4'-P energy: -15.679 bonds (distance) P-C4' energy: -15.870 flat angles C4'-P-C4' energy: -20.641 flat angles P-C4'-P energy: -14.974 tors. eta vs tors. theta energy: -26.557 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: 9 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -274.084406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.084406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.511580 (E_RNA) where: Base-Base interactions energy: -189.190 where: short stacking energy: -77.429 Base-Backbone interact. energy: 0.813 local terms energy: -86.134542 where: bonds (distance) C4'-P energy: -17.336 bonds (distance) P-C4' energy: -16.090 flat angles C4'-P-C4' energy: -15.927 flat angles P-C4'-P energy: -10.917 tors. eta vs tors. theta energy: -25.864 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: 8 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -267.668535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.668535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.989695 (E_RNA) where: Base-Base interactions energy: -180.196 where: short stacking energy: -71.043 Base-Backbone interact. energy: -0.561 local terms energy: -87.232087 where: bonds (distance) C4'-P energy: -14.012 bonds (distance) P-C4' energy: -17.530 flat angles C4'-P-C4' energy: -17.245 flat angles P-C4'-P energy: -12.115 tors. eta vs tors. theta energy: -26.331 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -273.596402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.596402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.776373 (E_RNA) where: Base-Base interactions energy: -187.235 where: short stacking energy: -82.819 Base-Backbone interact. energy: 0.128 local terms energy: -86.669332 where: bonds (distance) C4'-P energy: -14.321 bonds (distance) P-C4' energy: -17.787 flat angles C4'-P-C4' energy: -17.315 flat angles P-C4'-P energy: -13.778 tors. eta vs tors. theta energy: -23.468 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -256.250067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.250067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.439252 (E_RNA) where: Base-Base interactions energy: -181.979 where: short stacking energy: -79.400 Base-Backbone interact. energy: -0.244 local terms energy: -74.216272 where: bonds (distance) C4'-P energy: -6.941 bonds (distance) P-C4' energy: -13.587 flat angles C4'-P-C4' energy: -16.205 flat angles P-C4'-P energy: -13.505 tors. eta vs tors. theta energy: -23.978 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: 1, replica: 10 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -304.172827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.172827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.363322 (E_RNA) where: Base-Base interactions energy: -205.680 where: short stacking energy: -90.282 Base-Backbone interact. energy: -0.004 local terms energy: -98.679618 where: bonds (distance) C4'-P energy: -19.418 bonds (distance) P-C4' energy: -17.042 flat angles C4'-P-C4' energy: -20.549 flat angles P-C4'-P energy: -13.052 tors. eta vs tors. theta energy: -28.618 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -296.731720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.731720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.757140 (E_RNA) where: Base-Base interactions energy: -206.350 where: short stacking energy: -91.359 Base-Backbone interact. energy: -0.027 local terms energy: -90.379969 where: bonds (distance) C4'-P energy: -19.087 bonds (distance) P-C4' energy: -13.940 flat angles C4'-P-C4' energy: -20.538 flat angles P-C4'-P energy: -11.096 tors. eta vs tors. theta energy: -25.720 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: 5 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -299.562570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.562570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.604432 (E_RNA) where: Base-Base interactions energy: -207.607 where: short stacking energy: -90.199 Base-Backbone interact. energy: -0.001 local terms energy: -91.997155 where: bonds (distance) C4'-P energy: -17.534 bonds (distance) P-C4' energy: -16.912 flat angles C4'-P-C4' energy: -21.575 flat angles P-C4'-P energy: -9.120 tors. eta vs tors. theta energy: -26.856 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -287.364147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.364147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.678268 (E_RNA) where: Base-Base interactions energy: -192.844 where: short stacking energy: -80.619 Base-Backbone interact. energy: 0.434 local terms energy: -95.267790 where: bonds (distance) C4'-P energy: -16.221 bonds (distance) P-C4' energy: -19.579 flat angles C4'-P-C4' energy: -18.659 flat angles P-C4'-P energy: -14.284 tors. eta vs tors. theta energy: -26.525 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: 30 Temperature: 1.100000 Total energy: -296.939859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.939859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.069052 (E_RNA) where: Base-Base interactions energy: -201.658 where: short stacking energy: -87.305 Base-Backbone interact. energy: -0.365 local terms energy: -95.045641 where: bonds (distance) C4'-P energy: -15.189 bonds (distance) P-C4' energy: -19.106 flat angles C4'-P-C4' energy: -20.710 flat angles P-C4'-P energy: -11.235 tors. eta vs tors. theta energy: -28.805 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: 6 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -289.763391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.763391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.198955 (E_RNA) where: Base-Base interactions energy: -200.117 where: short stacking energy: -86.851 Base-Backbone interact. energy: -0.055 local terms energy: -90.026462 where: bonds (distance) C4'-P energy: -14.897 bonds (distance) P-C4' energy: -15.411 flat angles C4'-P-C4' energy: -20.054 flat angles P-C4'-P energy: -11.547 tors. eta vs tors. theta energy: -28.118 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -281.515571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.515571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.654090 (E_RNA) where: Base-Base interactions energy: -197.310 where: short stacking energy: -88.405 Base-Backbone interact. energy: -0.018 local terms energy: -84.325528 where: bonds (distance) C4'-P energy: -16.044 bonds (distance) P-C4' energy: -17.132 flat angles C4'-P-C4' energy: -14.356 flat angles P-C4'-P energy: -11.622 tors. eta vs tors. theta energy: -25.172 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -274.042550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.042550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.239786 (E_RNA) where: Base-Base interactions energy: -182.917 where: short stacking energy: -77.382 Base-Backbone interact. energy: -0.000 local terms energy: -91.322637 where: bonds (distance) C4'-P energy: -15.887 bonds (distance) P-C4' energy: -18.294 flat angles C4'-P-C4' energy: -19.367 flat angles P-C4'-P energy: -12.738 tors. eta vs tors. theta energy: -25.037 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -265.871493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.871493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.517368 (E_RNA) where: Base-Base interactions energy: -185.151 where: short stacking energy: -79.752 Base-Backbone interact. energy: -0.001 local terms energy: -81.365989 where: bonds (distance) C4'-P energy: -13.319 bonds (distance) P-C4' energy: -17.087 flat angles C4'-P-C4' energy: -14.524 flat angles P-C4'-P energy: -10.279 tors. eta vs tors. theta energy: -26.158 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: 3 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -279.840366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.840366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.963460 (E_RNA) where: Base-Base interactions energy: -194.111 where: short stacking energy: -80.700 Base-Backbone interact. energy: -0.083 local terms energy: -85.769062 where: bonds (distance) C4'-P energy: -11.668 bonds (distance) P-C4' energy: -15.452 flat angles C4'-P-C4' energy: -18.294 flat angles P-C4'-P energy: -14.457 tors. eta vs tors. theta energy: -25.898 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: 1, replica: 10 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -298.801533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.801533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.809752 (E_RNA) where: Base-Base interactions energy: -205.928 where: short stacking energy: -90.696 Base-Backbone interact. energy: -0.030 local terms energy: -92.851841 where: bonds (distance) C4'-P energy: -15.547 bonds (distance) P-C4' energy: -20.002 flat angles C4'-P-C4' energy: -19.048 flat angles P-C4'-P energy: -9.703 tors. eta vs tors. theta energy: -28.552 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -297.345187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.345187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.499806 (E_RNA) where: Base-Base interactions energy: -203.704 where: short stacking energy: -82.954 Base-Backbone interact. energy: 0.003 local terms energy: -93.799548 where: bonds (distance) C4'-P energy: -18.792 bonds (distance) P-C4' energy: -21.409 flat angles C4'-P-C4' energy: -18.509 flat angles P-C4'-P energy: -10.174 tors. eta vs tors. theta energy: -24.915 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -289.136367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.136367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.670320 (E_RNA) where: Base-Base interactions energy: -203.668 where: short stacking energy: -87.242 Base-Backbone interact. energy: -0.006 local terms energy: -85.995662 where: bonds (distance) C4'-P energy: -18.594 bonds (distance) P-C4' energy: -15.302 flat angles C4'-P-C4' energy: -18.933 flat angles P-C4'-P energy: -7.873 tors. eta vs tors. theta energy: -25.293 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -295.787341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.787341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.044433 (E_RNA) where: Base-Base interactions energy: -201.828 where: short stacking energy: -87.094 Base-Backbone interact. energy: -0.082 local terms energy: -94.134265 where: bonds (distance) C4'-P energy: -19.505 bonds (distance) P-C4' energy: -17.526 flat angles C4'-P-C4' energy: -17.582 flat angles P-C4'-P energy: -12.880 tors. eta vs tors. theta energy: -26.641 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: 2 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -286.647177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.647177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.768325 (E_RNA) where: Base-Base interactions energy: -200.772 where: short stacking energy: -83.439 Base-Backbone interact. energy: -0.989 local terms energy: -85.006902 where: bonds (distance) C4'-P energy: -16.494 bonds (distance) P-C4' energy: -17.153 flat angles C4'-P-C4' energy: -16.873 flat angles P-C4'-P energy: -6.924 tors. eta vs tors. theta energy: -27.562 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: 8 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -274.961140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.961140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.554595 (E_RNA) where: Base-Base interactions energy: -191.571 where: short stacking energy: -74.358 Base-Backbone interact. energy: -0.144 local terms energy: -83.839082 where: bonds (distance) C4'-P energy: -15.879 bonds (distance) P-C4' energy: -12.825 flat angles C4'-P-C4' energy: -17.449 flat angles P-C4'-P energy: -11.911 tors. eta vs tors. theta energy: -25.776 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: 7, replica: 6 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -279.049993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.049993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.272751 (E_RNA) where: Base-Base interactions energy: -196.242 where: short stacking energy: -80.252 Base-Backbone interact. energy: -0.001 local terms energy: -83.029501 where: bonds (distance) C4'-P energy: -16.480 bonds (distance) P-C4' energy: -14.433 flat angles C4'-P-C4' energy: -18.994 flat angles P-C4'-P energy: -6.664 tors. eta vs tors. theta energy: -26.458 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: 4 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -232.703993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.703993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.572808 (E_RNA) where: Base-Base interactions energy: -157.520 where: short stacking energy: -69.731 Base-Backbone interact. energy: 1.609 local terms energy: -78.661881 where: bonds (distance) C4'-P energy: -16.552 bonds (distance) P-C4' energy: -11.210 flat angles C4'-P-C4' energy: -17.738 flat angles P-C4'-P energy: -13.224 tors. eta vs tors. theta energy: -19.939 Dist. restrs. and SS energy: 1.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -276.570257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.570257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.681920 (E_RNA) where: Base-Base interactions energy: -184.496 where: short stacking energy: -80.095 Base-Backbone interact. energy: -0.050 local terms energy: -92.135818 where: bonds (distance) C4'-P energy: -15.368 bonds (distance) P-C4' energy: -17.371 flat angles C4'-P-C4' energy: -20.958 flat angles P-C4'-P energy: -12.083 tors. eta vs tors. theta energy: -26.356 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -266.665308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.665308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.692589 (E_RNA) where: Base-Base interactions energy: -186.107 where: short stacking energy: -78.516 Base-Backbone interact. energy: 1.289 local terms energy: -81.874806 where: bonds (distance) C4'-P energy: -11.269 bonds (distance) P-C4' energy: -18.508 flat angles C4'-P-C4' energy: -18.137 flat angles P-C4'-P energy: -8.174 tors. eta vs tors. theta energy: -25.787 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: 1, replica: 7 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -301.108585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.108585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.155832 (E_RNA) where: Base-Base interactions energy: -205.789 where: short stacking energy: -94.863 Base-Backbone interact. energy: -0.000 local terms energy: -95.366804 where: bonds (distance) C4'-P energy: -16.922 bonds (distance) P-C4' energy: -16.698 flat angles C4'-P-C4' energy: -20.015 flat angles P-C4'-P energy: -13.736 tors. eta vs tors. theta energy: -27.995 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: 32 Temperature: 0.950000 Total energy: -300.866660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.866660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.928636 (E_RNA) where: Base-Base interactions energy: -212.090 where: short stacking energy: -92.187 Base-Backbone interact. energy: -0.551 local terms energy: -88.287788 where: bonds (distance) C4'-P energy: -15.811 bonds (distance) P-C4' energy: -14.816 flat angles C4'-P-C4' energy: -21.472 flat angles P-C4'-P energy: -9.254 tors. eta vs tors. theta energy: -26.935 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: 1 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -298.466035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.466035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.472541 (E_RNA) where: Base-Base interactions energy: -206.881 where: short stacking energy: -91.361 Base-Backbone interact. energy: -0.025 local terms energy: -91.566725 where: bonds (distance) C4'-P energy: -17.489 bonds (distance) P-C4' energy: -19.726 flat angles C4'-P-C4' energy: -18.963 flat angles P-C4'-P energy: -11.350 tors. eta vs tors. theta energy: -24.039 Dist. restrs. and SS energy: 0.007 (S_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: 32 Temperature: 1.050000 Total energy: -287.408242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.408242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.515525 (E_RNA) where: Base-Base interactions energy: -199.260 where: short stacking energy: -87.840 Base-Backbone interact. energy: -0.010 local terms energy: -88.245795 where: bonds (distance) C4'-P energy: -17.116 bonds (distance) P-C4' energy: -14.351 flat angles C4'-P-C4' energy: -15.113 flat angles P-C4'-P energy: -13.674 tors. eta vs tors. theta energy: -27.992 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -289.766479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.766479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.909121 (E_RNA) where: Base-Base interactions energy: -200.704 where: short stacking energy: -89.847 Base-Backbone interact. energy: -0.011 local terms energy: -89.194172 where: bonds (distance) C4'-P energy: -16.785 bonds (distance) P-C4' energy: -15.957 flat angles C4'-P-C4' energy: -15.449 flat angles P-C4'-P energy: -13.805 tors. eta vs tors. theta energy: -27.199 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -283.852194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.852194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.119164 (E_RNA) where: Base-Base interactions energy: -193.460 where: short stacking energy: -82.456 Base-Backbone interact. energy: -0.360 local terms energy: -90.298906 where: bonds (distance) C4'-P energy: -17.207 bonds (distance) P-C4' energy: -12.420 flat angles C4'-P-C4' energy: -19.077 flat angles P-C4'-P energy: -14.481 tors. eta vs tors. theta energy: -27.114 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -237.484793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.484793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.518935 (E_RNA) where: Base-Base interactions energy: -164.553 where: short stacking energy: -65.923 Base-Backbone interact. energy: -0.167 local terms energy: -73.798675 where: bonds (distance) C4'-P energy: -13.911 bonds (distance) P-C4' energy: -19.168 flat angles C4'-P-C4' energy: -15.853 flat angles P-C4'-P energy: -5.662 tors. eta vs tors. theta energy: -19.205 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: 8, replica: 6 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -274.008383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.008383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.302753 (E_RNA) where: Base-Base interactions energy: -189.504 where: short stacking energy: -77.938 Base-Backbone interact. energy: 2.288 local terms energy: -87.086554 where: bonds (distance) C4'-P energy: -15.645 bonds (distance) P-C4' energy: -15.319 flat angles C4'-P-C4' energy: -20.026 flat angles P-C4'-P energy: -13.085 tors. eta vs tors. theta energy: -23.012 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -269.928626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.928626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.105473 (E_RNA) where: Base-Base interactions energy: -194.043 where: short stacking energy: -75.648 Base-Backbone interact. energy: -0.335 local terms energy: -75.727641 where: bonds (distance) C4'-P energy: -15.560 bonds (distance) P-C4' energy: -12.516 flat angles C4'-P-C4' energy: -16.087 flat angles P-C4'-P energy: -5.864 tors. eta vs tors. theta energy: -25.701 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -255.809985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.809985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.388639 (E_RNA) where: Base-Base interactions energy: -178.410 where: short stacking energy: -77.977 Base-Backbone interact. energy: -0.007 local terms energy: -77.971160 where: bonds (distance) C4'-P energy: -16.708 bonds (distance) P-C4' energy: -13.197 flat angles C4'-P-C4' energy: -13.902 flat angles P-C4'-P energy: -9.739 tors. eta vs tors. theta energy: -24.425 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: 1, replica: 7 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -304.022864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.022864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.083196 (E_RNA) where: Base-Base interactions energy: -210.397 where: short stacking energy: -92.541 Base-Backbone interact. energy: 0.497 local terms energy: -94.183812 where: bonds (distance) C4'-P energy: -20.042 bonds (distance) P-C4' energy: -18.198 flat angles C4'-P-C4' energy: -17.139 flat angles P-C4'-P energy: -11.860 tors. eta vs tors. theta energy: -26.944 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: 1 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -299.704743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.704743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.022992 (E_RNA) where: Base-Base interactions energy: -200.807 where: short stacking energy: -88.854 Base-Backbone interact. energy: -0.091 local terms energy: -99.125706 where: bonds (distance) C4'-P energy: -19.851 bonds (distance) P-C4' energy: -19.272 flat angles C4'-P-C4' energy: -20.984 flat angles P-C4'-P energy: -10.943 tors. eta vs tors. theta energy: -28.076 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -296.304680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.304680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.639215 (E_RNA) where: Base-Base interactions energy: -203.508 where: short stacking energy: -93.406 Base-Backbone interact. energy: -0.090 local terms energy: -93.040830 where: bonds (distance) C4'-P energy: -17.079 bonds (distance) P-C4' energy: -18.103 flat angles C4'-P-C4' energy: -18.879 flat angles P-C4'-P energy: -10.789 tors. eta vs tors. theta energy: -28.191 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -296.668191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.668191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.681293 (E_RNA) where: Base-Base interactions energy: -202.147 where: short stacking energy: -88.879 Base-Backbone interact. energy: -0.293 local terms energy: -94.241155 where: bonds (distance) C4'-P energy: -11.068 bonds (distance) P-C4' energy: -20.539 flat angles C4'-P-C4' energy: -20.495 flat angles P-C4'-P energy: -12.972 tors. eta vs tors. theta energy: -29.167 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: 5, replica: 5 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -284.530168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.530168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.938618 (E_RNA) where: Base-Base interactions energy: -201.335 where: short stacking energy: -87.748 Base-Backbone interact. energy: -0.003 local terms energy: -83.601057 where: bonds (distance) C4'-P energy: -9.859 bonds (distance) P-C4' energy: -17.328 flat angles C4'-P-C4' energy: -16.015 flat angles P-C4'-P energy: -15.271 tors. eta vs tors. theta energy: -25.127 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: 4 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -281.906016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.906016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.998818 (E_RNA) where: Base-Base interactions energy: -194.833 where: short stacking energy: -81.055 Base-Backbone interact. energy: -0.067 local terms energy: -87.098410 where: bonds (distance) C4'-P energy: -14.044 bonds (distance) P-C4' energy: -18.873 flat angles C4'-P-C4' energy: -17.053 flat angles P-C4'-P energy: -12.428 tors. eta vs tors. theta energy: -24.701 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: 7, replica: 2 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -276.393852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.393852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.787585 (E_RNA) where: Base-Base interactions energy: -192.449 where: short stacking energy: -80.834 Base-Backbone interact. energy: -0.003 local terms energy: -84.334842 where: bonds (distance) C4'-P energy: -9.270 bonds (distance) P-C4' energy: -16.690 flat angles C4'-P-C4' energy: -19.887 flat angles P-C4'-P energy: -11.190 tors. eta vs tors. theta energy: -27.298 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -273.132829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.132829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.399723 (E_RNA) where: Base-Base interactions energy: -184.315 where: short stacking energy: -81.569 Base-Backbone interact. energy: -0.241 local terms energy: -88.843784 where: bonds (distance) C4'-P energy: -17.657 bonds (distance) P-C4' energy: -16.360 flat angles C4'-P-C4' energy: -19.572 flat angles P-C4'-P energy: -8.688 tors. eta vs tors. theta energy: -26.567 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -276.095360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.095360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.435451 (E_RNA) where: Base-Base interactions energy: -196.511 where: short stacking energy: -87.228 Base-Backbone interact. energy: -0.001 local terms energy: -79.923667 where: bonds (distance) C4'-P energy: -12.231 bonds (distance) P-C4' energy: -14.631 flat angles C4'-P-C4' energy: -22.176 flat angles P-C4'-P energy: -6.132 tors. eta vs tors. theta energy: -24.753 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -210.186533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.186533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.533953 (E_RNA) where: Base-Base interactions energy: -161.711 where: short stacking energy: -63.383 Base-Backbone interact. energy: -0.181 local terms energy: -49.641682 where: bonds (distance) C4'-P energy: -6.012 bonds (distance) P-C4' energy: -11.349 flat angles C4'-P-C4' energy: -12.161 flat angles P-C4'-P energy: -3.738 tors. eta vs tors. theta energy: -16.382 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -305.046933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.046933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.221648 (E_RNA) where: Base-Base interactions energy: -206.258 where: short stacking energy: -89.704 Base-Backbone interact. energy: -0.380 local terms energy: -98.583859 where: bonds (distance) C4'-P energy: -17.562 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -17.613 flat angles P-C4'-P energy: -13.272 tors. eta vs tors. theta energy: -28.154 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: 1 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -305.363406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.363406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.382434 (E_RNA) where: Base-Base interactions energy: -214.830 where: short stacking energy: -91.891 Base-Backbone interact. energy: -0.369 local terms energy: -90.183290 where: bonds (distance) C4'-P energy: -19.392 bonds (distance) P-C4' energy: -16.043 flat angles C4'-P-C4' energy: -18.650 flat angles P-C4'-P energy: -9.132 tors. eta vs tors. theta energy: -26.967 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -293.253947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.253947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.471757 (E_RNA) where: Base-Base interactions energy: -201.710 where: short stacking energy: -87.267 Base-Backbone interact. energy: -0.392 local terms energy: -91.369945 where: bonds (distance) C4'-P energy: -18.101 bonds (distance) P-C4' energy: -14.321 flat angles C4'-P-C4' energy: -18.434 flat angles P-C4'-P energy: -12.757 tors. eta vs tors. theta energy: -27.757 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: 10 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -295.381301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.381301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.512764 (E_RNA) where: Base-Base interactions energy: -203.876 where: short stacking energy: -89.710 Base-Backbone interact. energy: -0.395 local terms energy: -91.242000 where: bonds (distance) C4'-P energy: -16.323 bonds (distance) P-C4' energy: -19.986 flat angles C4'-P-C4' energy: -15.096 flat angles P-C4'-P energy: -12.550 tors. eta vs tors. theta energy: -27.288 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -287.349602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.349602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.401242 (E_RNA) where: Base-Base interactions energy: -197.378 where: short stacking energy: -84.012 Base-Backbone interact. energy: -0.044 local terms energy: -89.979726 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -15.687 flat angles C4'-P-C4' energy: -18.466 flat angles P-C4'-P energy: -8.409 tors. eta vs tors. theta energy: -26.933 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -280.259952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.259952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.444361 (E_RNA) where: Base-Base interactions energy: -189.340 where: short stacking energy: -83.574 Base-Backbone interact. energy: -0.009 local terms energy: -91.095504 where: bonds (distance) C4'-P energy: -17.204 bonds (distance) P-C4' energy: -21.973 flat angles C4'-P-C4' energy: -16.635 flat angles P-C4'-P energy: -9.095 tors. eta vs tors. theta energy: -26.188 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: 9 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -287.789812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.789812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.037320 (E_RNA) where: Base-Base interactions energy: -199.397 where: short stacking energy: -88.598 Base-Backbone interact. energy: -0.132 local terms energy: -88.509052 where: bonds (distance) C4'-P energy: -12.401 bonds (distance) P-C4' energy: -16.915 flat angles C4'-P-C4' energy: -19.527 flat angles P-C4'-P energy: -11.454 tors. eta vs tors. theta energy: -28.212 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -276.454583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.454583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.564425 (E_RNA) where: Base-Base interactions energy: -187.425 where: short stacking energy: -82.830 Base-Backbone interact. energy: -0.017 local terms energy: -89.123368 where: bonds (distance) C4'-P energy: -15.547 bonds (distance) P-C4' energy: -18.677 flat angles C4'-P-C4' energy: -18.409 flat angles P-C4'-P energy: -8.276 tors. eta vs tors. theta energy: -28.214 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: 9, replica: 6 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -267.275323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.275323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.536225 (E_RNA) where: Base-Base interactions energy: -185.442 where: short stacking energy: -77.858 Base-Backbone interact. energy: -0.766 local terms energy: -81.328168 where: bonds (distance) C4'-P energy: -17.256 bonds (distance) P-C4' energy: -8.965 flat angles C4'-P-C4' energy: -17.584 flat angles P-C4'-P energy: -12.696 tors. eta vs tors. theta energy: -24.827 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: 10, replica: 3 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -260.760210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.760210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.996917 (E_RNA) where: Base-Base interactions energy: -188.839 where: short stacking energy: -80.872 Base-Backbone interact. energy: -0.359 local terms energy: -71.798410 where: bonds (distance) C4'-P energy: -9.915 bonds (distance) P-C4' energy: -14.557 flat angles C4'-P-C4' energy: -17.011 flat angles P-C4'-P energy: -3.740 tors. eta vs tors. theta energy: -26.576 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: 35 Temperature: 0.900000 Total energy: -306.671910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.671910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.739605 (E_RNA) where: Base-Base interactions energy: -209.348 where: short stacking energy: -91.740 Base-Backbone interact. energy: -0.108 local terms energy: -97.284246 where: bonds (distance) C4'-P energy: -19.144 bonds (distance) P-C4' energy: -18.890 flat angles C4'-P-C4' energy: -22.158 flat angles P-C4'-P energy: -10.630 tors. eta vs tors. theta energy: -26.462 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -297.893708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.893708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.030424 (E_RNA) where: Base-Base interactions energy: -206.354 where: short stacking energy: -86.891 Base-Backbone interact. energy: -0.004 local terms energy: -91.672760 where: bonds (distance) C4'-P energy: -15.875 bonds (distance) P-C4' energy: -18.423 flat angles C4'-P-C4' energy: -19.453 flat angles P-C4'-P energy: -10.007 tors. eta vs tors. theta energy: -27.916 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: 1 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -291.655145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.655145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.833133 (E_RNA) where: Base-Base interactions energy: -193.487 where: short stacking energy: -82.947 Base-Backbone interact. energy: -0.437 local terms energy: -97.908978 where: bonds (distance) C4'-P energy: -17.835 bonds (distance) P-C4' energy: -18.759 flat angles C4'-P-C4' energy: -21.313 flat angles P-C4'-P energy: -12.197 tors. eta vs tors. theta energy: -27.804 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: 35 Temperature: 1.050000 Total energy: -290.380256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.380256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.525311 (E_RNA) where: Base-Base interactions energy: -201.410 where: short stacking energy: -88.246 Base-Backbone interact. energy: -0.107 local terms energy: -89.008323 where: bonds (distance) C4'-P energy: -15.641 bonds (distance) P-C4' energy: -16.803 flat angles C4'-P-C4' energy: -18.630 flat angles P-C4'-P energy: -8.981 tors. eta vs tors. theta energy: -28.954 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: 10 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -287.124212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.124212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.238338 (E_RNA) where: Base-Base interactions energy: -195.340 where: short stacking energy: -79.465 Base-Backbone interact. energy: -0.125 local terms energy: -91.773004 where: bonds (distance) C4'-P energy: -19.376 bonds (distance) P-C4' energy: -19.023 flat angles C4'-P-C4' energy: -14.763 flat angles P-C4'-P energy: -14.314 tors. eta vs tors. theta energy: -24.297 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -282.361550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.361550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.874143 (E_RNA) where: Base-Base interactions energy: -191.533 where: short stacking energy: -85.680 Base-Backbone interact. energy: -0.006 local terms energy: -91.335368 where: bonds (distance) C4'-P energy: -15.924 bonds (distance) P-C4' energy: -14.906 flat angles C4'-P-C4' energy: -21.404 flat angles P-C4'-P energy: -13.558 tors. eta vs tors. theta energy: -25.543 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -280.512122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.512122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.558113 (E_RNA) where: Base-Base interactions energy: -198.517 where: short stacking energy: -81.141 Base-Backbone interact. energy: -0.183 local terms energy: -81.858503 where: bonds (distance) C4'-P energy: -10.768 bonds (distance) P-C4' energy: -17.867 flat angles C4'-P-C4' energy: -19.368 flat angles P-C4'-P energy: -8.979 tors. eta vs tors. theta energy: -24.877 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: 8, replica: 2 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -280.282428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.282428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.402411 (E_RNA) where: Base-Base interactions energy: -196.246 where: short stacking energy: -83.112 Base-Backbone interact. energy: 0.963 local terms energy: -85.119780 where: bonds (distance) C4'-P energy: -15.067 bonds (distance) P-C4' energy: -14.417 flat angles C4'-P-C4' energy: -17.834 flat angles P-C4'-P energy: -12.197 tors. eta vs tors. theta energy: -25.605 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: 9, replica: 6 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -263.298569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.298569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.488044 (E_RNA) where: Base-Base interactions energy: -183.484 where: short stacking energy: -80.452 Base-Backbone interact. energy: -0.446 local terms energy: -79.557838 where: bonds (distance) C4'-P energy: -12.176 bonds (distance) P-C4' energy: -13.184 flat angles C4'-P-C4' energy: -15.975 flat angles P-C4'-P energy: -13.482 tors. eta vs tors. theta energy: -24.742 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: 3 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -263.249844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.249844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.464259 (E_RNA) where: Base-Base interactions energy: -190.294 where: short stacking energy: -78.418 Base-Backbone interact. energy: -0.109 local terms energy: -73.061039 where: bonds (distance) C4'-P energy: -15.206 bonds (distance) P-C4' energy: -5.868 flat angles C4'-P-C4' energy: -17.923 flat angles P-C4'-P energy: -7.569 tors. eta vs tors. theta energy: -26.495 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: 1, replica: 8 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -302.953921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.953921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.099818 (E_RNA) where: Base-Base interactions energy: -205.912 where: short stacking energy: -90.322 Base-Backbone interact. energy: -0.695 local terms energy: -96.493151 where: bonds (distance) C4'-P energy: -17.163 bonds (distance) P-C4' energy: -19.124 flat angles C4'-P-C4' energy: -19.374 flat angles P-C4'-P energy: -12.289 tors. eta vs tors. theta energy: -28.543 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: 7 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -293.672587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.672587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.775079 (E_RNA) where: Base-Base interactions energy: -196.406 where: short stacking energy: -83.703 Base-Backbone interact. energy: -0.003 local terms energy: -97.366056 where: bonds (distance) C4'-P energy: -20.626 bonds (distance) P-C4' energy: -17.067 flat angles C4'-P-C4' energy: -16.169 flat angles P-C4'-P energy: -16.004 tors. eta vs tors. theta energy: -27.500 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: 36 Temperature: 1.000000 Total energy: -293.036673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.036673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.117371 (E_RNA) where: Base-Base interactions energy: -198.798 where: short stacking energy: -87.511 Base-Backbone interact. energy: -0.055 local terms energy: -94.264281 where: bonds (distance) C4'-P energy: -18.557 bonds (distance) P-C4' energy: -17.382 flat angles C4'-P-C4' energy: -16.535 flat angles P-C4'-P energy: -15.570 tors. eta vs tors. theta energy: -26.220 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -287.638560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.638560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.679708 (E_RNA) where: Base-Base interactions energy: -189.188 where: short stacking energy: -79.605 Base-Backbone interact. energy: -0.818 local terms energy: -97.674477 where: bonds (distance) C4'-P energy: -16.349 bonds (distance) P-C4' energy: -16.335 flat angles C4'-P-C4' energy: -19.792 flat angles P-C4'-P energy: -17.427 tors. eta vs tors. theta energy: -27.771 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -283.350804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.350804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.503684 (E_RNA) where: Base-Base interactions energy: -193.987 where: short stacking energy: -81.500 Base-Backbone interact. energy: -0.001 local terms energy: -89.516330 where: bonds (distance) C4'-P energy: -18.279 bonds (distance) P-C4' energy: -19.939 flat angles C4'-P-C4' energy: -15.580 flat angles P-C4'-P energy: -11.424 tors. eta vs tors. theta energy: -24.294 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -282.759855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.759855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.935418 (E_RNA) where: Base-Base interactions energy: -188.894 where: short stacking energy: -83.655 Base-Backbone interact. energy: -0.729 local terms energy: -93.312729 where: bonds (distance) C4'-P energy: -16.391 bonds (distance) P-C4' energy: -17.344 flat angles C4'-P-C4' energy: -20.413 flat angles P-C4'-P energy: -11.508 tors. eta vs tors. theta energy: -27.656 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -287.217942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.217942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.396101 (E_RNA) where: Base-Base interactions energy: -199.377 where: short stacking energy: -86.709 Base-Backbone interact. energy: -0.659 local terms energy: -87.359790 where: bonds (distance) C4'-P energy: -14.525 bonds (distance) P-C4' energy: -17.903 flat angles C4'-P-C4' energy: -18.004 flat angles P-C4'-P energy: -10.312 tors. eta vs tors. theta energy: -26.616 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: 5 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -266.980789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.980789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.151252 (E_RNA) where: Base-Base interactions energy: -184.381 where: short stacking energy: -73.959 Base-Backbone interact. energy: -0.002 local terms energy: -82.768678 where: bonds (distance) C4'-P energy: -16.664 bonds (distance) P-C4' energy: -15.408 flat angles C4'-P-C4' energy: -15.308 flat angles P-C4'-P energy: -10.004 tors. eta vs tors. theta energy: -25.385 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -266.227085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.227085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.375807 (E_RNA) where: Base-Base interactions energy: -185.147 where: short stacking energy: -78.936 Base-Backbone interact. energy: -0.021 local terms energy: -81.207108 where: bonds (distance) C4'-P energy: -13.150 bonds (distance) P-C4' energy: -17.424 flat angles C4'-P-C4' energy: -15.961 flat angles P-C4'-P energy: -8.788 tors. eta vs tors. theta energy: -25.884 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -261.505159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.505159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.026536 (E_RNA) where: Base-Base interactions energy: -178.114 where: short stacking energy: -74.696 Base-Backbone interact. energy: 1.919 local terms energy: -85.831852 where: bonds (distance) C4'-P energy: -19.782 bonds (distance) P-C4' energy: -17.222 flat angles C4'-P-C4' energy: -16.562 flat angles P-C4'-P energy: -10.128 tors. eta vs tors. theta energy: -22.138 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: 8 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -299.454514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.454514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.471452 (E_RNA) where: Base-Base interactions energy: -207.368 where: short stacking energy: -89.533 Base-Backbone interact. energy: -0.200 local terms energy: -91.903933 where: bonds (distance) C4'-P energy: -19.958 bonds (distance) P-C4' energy: -17.673 flat angles C4'-P-C4' energy: -12.225 flat angles P-C4'-P energy: -14.260 tors. eta vs tors. theta energy: -27.788 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: 4 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -299.785013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.785013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.108589 (E_RNA) where: Base-Base interactions energy: -204.569 where: short stacking energy: -88.042 Base-Backbone interact. energy: -0.007 local terms energy: -95.533277 where: bonds (distance) C4'-P energy: -17.605 bonds (distance) P-C4' energy: -19.426 flat angles C4'-P-C4' energy: -18.181 flat angles P-C4'-P energy: -13.225 tors. eta vs tors. theta energy: -27.096 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: 7 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -293.014998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.014998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.171236 (E_RNA) where: Base-Base interactions energy: -195.919 where: short stacking energy: -77.607 Base-Backbone interact. energy: -0.101 local terms energy: -97.150972 where: bonds (distance) C4'-P energy: -17.741 bonds (distance) P-C4' energy: -20.655 flat angles C4'-P-C4' energy: -17.954 flat angles P-C4'-P energy: -14.702 tors. eta vs tors. theta energy: -26.098 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -288.763532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.763532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.004727 (E_RNA) where: Base-Base interactions energy: -200.921 where: short stacking energy: -82.176 Base-Backbone interact. energy: -0.000 local terms energy: -88.083202 where: bonds (distance) C4'-P energy: -12.409 bonds (distance) P-C4' energy: -19.633 flat angles C4'-P-C4' energy: -19.322 flat angles P-C4'-P energy: -8.867 tors. eta vs tors. theta energy: -27.853 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -279.965944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.965944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.689381 (E_RNA) where: Base-Base interactions energy: -189.029 where: short stacking energy: -82.985 Base-Backbone interact. energy: -0.079 local terms energy: -91.581787 where: bonds (distance) C4'-P energy: -15.178 bonds (distance) P-C4' energy: -20.694 flat angles C4'-P-C4' energy: -17.207 flat angles P-C4'-P energy: -12.327 tors. eta vs tors. theta energy: -26.176 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -281.949871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.949871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.403030 (E_RNA) where: Base-Base interactions energy: -190.304 where: short stacking energy: -82.434 Base-Backbone interact. energy: -0.083 local terms energy: -92.016040 where: bonds (distance) C4'-P energy: -16.574 bonds (distance) P-C4' energy: -18.419 flat angles C4'-P-C4' energy: -19.695 flat angles P-C4'-P energy: -9.041 tors. eta vs tors. theta energy: -28.287 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -272.465204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.465204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.546914 (E_RNA) where: Base-Base interactions energy: -196.776 where: short stacking energy: -79.811 Base-Backbone interact. energy: -0.156 local terms energy: -75.614213 where: bonds (distance) C4'-P energy: -10.872 bonds (distance) P-C4' energy: -14.266 flat angles C4'-P-C4' energy: -18.930 flat angles P-C4'-P energy: -8.054 tors. eta vs tors. theta energy: -23.492 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -275.099495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.099495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.289400 (E_RNA) where: Base-Base interactions energy: -185.402 where: short stacking energy: -75.979 Base-Backbone interact. energy: -0.001 local terms energy: -89.886195 where: bonds (distance) C4'-P energy: -13.071 bonds (distance) P-C4' energy: -15.356 flat angles C4'-P-C4' energy: -21.755 flat angles P-C4'-P energy: -15.587 tors. eta vs tors. theta energy: -24.117 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -268.320683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.320683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.806255 (E_RNA) where: Base-Base interactions energy: -190.842 where: short stacking energy: -82.023 Base-Backbone interact. energy: 1.528 local terms energy: -79.492504 where: bonds (distance) C4'-P energy: -11.488 bonds (distance) P-C4' energy: -13.980 flat angles C4'-P-C4' energy: -17.924 flat angles P-C4'-P energy: -11.338 tors. eta vs tors. theta energy: -24.763 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -262.482928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.482928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.238729 (E_RNA) where: Base-Base interactions energy: -180.068 where: short stacking energy: -76.502 Base-Backbone interact. energy: -0.159 local terms energy: -83.011816 where: bonds (distance) C4'-P energy: -13.283 bonds (distance) P-C4' energy: -16.797 flat angles C4'-P-C4' energy: -19.181 flat angles P-C4'-P energy: -11.204 tors. eta vs tors. theta energy: -22.547 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -302.433871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.433871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.539925 (E_RNA) where: Base-Base interactions energy: -203.467 where: short stacking energy: -87.885 Base-Backbone interact. energy: -0.254 local terms energy: -98.819417 where: bonds (distance) C4'-P energy: -18.773 bonds (distance) P-C4' energy: -19.383 flat angles C4'-P-C4' energy: -20.398 flat angles P-C4'-P energy: -14.027 tors. eta vs tors. theta energy: -26.238 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -299.151654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.151654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.311106 (E_RNA) where: Base-Base interactions energy: -204.636 where: short stacking energy: -89.779 Base-Backbone interact. energy: -0.000 local terms energy: -94.674392 where: bonds (distance) C4'-P energy: -17.422 bonds (distance) P-C4' energy: -15.191 flat angles C4'-P-C4' energy: -19.772 flat angles P-C4'-P energy: -16.138 tors. eta vs tors. theta energy: -26.151 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: 38 Temperature: 1.000000 Total energy: -290.687388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.687388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.730720 (E_RNA) where: Base-Base interactions energy: -197.157 where: short stacking energy: -83.893 Base-Backbone interact. energy: -0.100 local terms energy: -93.473741 where: bonds (distance) C4'-P energy: -19.141 bonds (distance) P-C4' energy: -14.421 flat angles C4'-P-C4' energy: -19.166 flat angles P-C4'-P energy: -13.587 tors. eta vs tors. theta energy: -27.160 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -294.682794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.682794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.818550 (E_RNA) where: Base-Base interactions energy: -199.570 where: short stacking energy: -86.454 Base-Backbone interact. energy: -0.074 local terms energy: -95.174938 where: bonds (distance) C4'-P energy: -18.461 bonds (distance) P-C4' energy: -18.082 flat angles C4'-P-C4' energy: -17.126 flat angles P-C4'-P energy: -14.007 tors. eta vs tors. theta energy: -27.499 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -289.090818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.090818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.285679 (E_RNA) where: Base-Base interactions energy: -198.562 where: short stacking energy: -80.479 Base-Backbone interact. energy: -0.002 local terms energy: -90.720832 where: bonds (distance) C4'-P energy: -18.872 bonds (distance) P-C4' energy: -17.921 flat angles C4'-P-C4' energy: -16.826 flat angles P-C4'-P energy: -11.632 tors. eta vs tors. theta energy: -25.470 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -281.490366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.490366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.560712 (E_RNA) where: Base-Base interactions energy: -192.559 where: short stacking energy: -77.714 Base-Backbone interact. energy: -0.269 local terms energy: -88.732202 where: bonds (distance) C4'-P energy: -13.762 bonds (distance) P-C4' energy: -20.085 flat angles C4'-P-C4' energy: -17.529 flat angles P-C4'-P energy: -12.538 tors. eta vs tors. theta energy: -24.818 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: 7, replica: 6 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -275.637187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.637187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.922363 (E_RNA) where: Base-Base interactions energy: -190.956 where: short stacking energy: -79.896 Base-Backbone interact. energy: -0.002 local terms energy: -84.965015 where: bonds (distance) C4'-P energy: -15.407 bonds (distance) P-C4' energy: -14.371 flat angles C4'-P-C4' energy: -19.456 flat angles P-C4'-P energy: -11.129 tors. eta vs tors. theta energy: -24.601 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -279.312353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.312353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.401614 (E_RNA) where: Base-Base interactions energy: -198.818 where: short stacking energy: -83.529 Base-Backbone interact. energy: 0.446 local terms energy: -81.029933 where: bonds (distance) C4'-P energy: -12.604 bonds (distance) P-C4' energy: -15.556 flat angles C4'-P-C4' energy: -15.169 flat angles P-C4'-P energy: -14.613 tors. eta vs tors. theta energy: -23.088 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: 3 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -265.174613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.174613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.366604 (E_RNA) where: Base-Base interactions energy: -189.780 where: short stacking energy: -78.762 Base-Backbone interact. energy: -0.219 local terms energy: -75.367852 where: bonds (distance) C4'-P energy: -14.906 bonds (distance) P-C4' energy: -6.315 flat angles C4'-P-C4' energy: -18.036 flat angles P-C4'-P energy: -11.117 tors. eta vs tors. theta energy: -24.996 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -260.367460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.367460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.453745 (E_RNA) where: Base-Base interactions energy: -184.683 where: short stacking energy: -74.573 Base-Backbone interact. energy: -0.032 local terms energy: -75.738796 where: bonds (distance) C4'-P energy: -10.132 bonds (distance) P-C4' energy: -14.227 flat angles C4'-P-C4' energy: -17.982 flat angles P-C4'-P energy: -6.266 tors. eta vs tors. theta energy: -27.132 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: 1, replica: 8 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -298.921046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.921046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.100025 (E_RNA) where: Base-Base interactions energy: -203.484 where: short stacking energy: -92.732 Base-Backbone interact. energy: -0.006 local terms energy: -95.610210 where: bonds (distance) C4'-P energy: -16.641 bonds (distance) P-C4' energy: -19.410 flat angles C4'-P-C4' energy: -18.872 flat angles P-C4'-P energy: -16.305 tors. eta vs tors. theta energy: -24.383 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: 39 Temperature: 0.950000 Total energy: -301.219132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.219132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.460674 (E_RNA) where: Base-Base interactions energy: -205.975 where: short stacking energy: -88.516 Base-Backbone interact. energy: -0.337 local terms energy: -95.147852 where: bonds (distance) C4'-P energy: -18.602 bonds (distance) P-C4' energy: -18.385 flat angles C4'-P-C4' energy: -20.666 flat angles P-C4'-P energy: -11.626 tors. eta vs tors. theta energy: -25.869 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: 4 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -296.994241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.994241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.033479 (E_RNA) where: Base-Base interactions energy: -202.056 where: short stacking energy: -88.700 Base-Backbone interact. energy: -0.321 local terms energy: -94.656865 where: bonds (distance) C4'-P energy: -20.522 bonds (distance) P-C4' energy: -18.421 flat angles C4'-P-C4' energy: -18.221 flat angles P-C4'-P energy: -9.162 tors. eta vs tors. theta energy: -28.330 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -287.500220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.500220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.595851 (E_RNA) where: Base-Base interactions energy: -197.084 where: short stacking energy: -77.390 Base-Backbone interact. energy: -0.119 local terms energy: -90.392257 where: bonds (distance) C4'-P energy: -14.922 bonds (distance) P-C4' energy: -17.868 flat angles C4'-P-C4' energy: -19.776 flat angles P-C4'-P energy: -11.153 tors. eta vs tors. theta energy: -26.673 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -292.468619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.468619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.527686 (E_RNA) where: Base-Base interactions energy: -201.676 where: short stacking energy: -89.056 Base-Backbone interact. energy: -0.069 local terms energy: -90.782736 where: bonds (distance) C4'-P energy: -15.864 bonds (distance) P-C4' energy: -17.981 flat angles C4'-P-C4' energy: -17.986 flat angles P-C4'-P energy: -12.022 tors. eta vs tors. theta energy: -26.929 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -288.348158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.348158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.586165 (E_RNA) where: Base-Base interactions energy: -198.511 where: short stacking energy: -81.335 Base-Backbone interact. energy: 0.615 local terms energy: -90.690132 where: bonds (distance) C4'-P energy: -15.803 bonds (distance) P-C4' energy: -18.160 flat angles C4'-P-C4' energy: -17.019 flat angles P-C4'-P energy: -15.269 tors. eta vs tors. theta energy: -24.440 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -285.444100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.444100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.464005 (E_RNA) where: Base-Base interactions energy: -204.163 where: short stacking energy: -88.522 Base-Backbone interact. energy: 0.229 local terms energy: -81.530346 where: bonds (distance) C4'-P energy: -11.452 bonds (distance) P-C4' energy: -12.818 flat angles C4'-P-C4' energy: -22.039 flat angles P-C4'-P energy: -11.803 tors. eta vs tors. theta energy: -23.418 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: 8, replica: 3 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -270.370285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.370285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.619180 (E_RNA) where: Base-Base interactions energy: -195.256 where: short stacking energy: -88.013 Base-Backbone interact. energy: -0.001 local terms energy: -75.362521 where: bonds (distance) C4'-P energy: -10.918 bonds (distance) P-C4' energy: -15.645 flat angles C4'-P-C4' energy: -13.178 flat angles P-C4'-P energy: -10.842 tors. eta vs tors. theta energy: -24.779 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: 10 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -270.873931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.873931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.113557 (E_RNA) where: Base-Base interactions energy: -190.775 where: short stacking energy: -81.945 Base-Backbone interact. energy: 0.156 local terms energy: -80.494648 where: bonds (distance) C4'-P energy: -14.196 bonds (distance) P-C4' energy: -18.665 flat angles C4'-P-C4' energy: -13.117 flat angles P-C4'-P energy: -11.841 tors. eta vs tors. theta energy: -22.675 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: 39 Temperature: 1.350000 Total energy: -260.768447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.768447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.784584 (E_RNA) where: Base-Base interactions energy: -179.774 where: short stacking energy: -79.487 Base-Backbone interact. energy: -0.015 local terms energy: -80.995038 where: bonds (distance) C4'-P energy: -13.378 bonds (distance) P-C4' energy: -16.592 flat angles C4'-P-C4' energy: -16.446 flat angles P-C4'-P energy: -8.936 tors. eta vs tors. theta energy: -25.644 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: 1, replica: 7 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -309.538413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.538413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.677674 (E_RNA) where: Base-Base interactions energy: -208.634 where: short stacking energy: -90.074 Base-Backbone interact. energy: -0.001 local terms energy: -101.043496 where: bonds (distance) C4'-P energy: -18.908 bonds (distance) P-C4' energy: -20.109 flat angles C4'-P-C4' energy: -18.178 flat angles P-C4'-P energy: -14.566 tors. eta vs tors. theta energy: -29.283 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: 8 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -303.343961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.343961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.388498 (E_RNA) where: Base-Base interactions energy: -205.308 where: short stacking energy: -86.409 Base-Backbone interact. energy: -0.001 local terms energy: -98.079276 where: bonds (distance) C4'-P energy: -20.676 bonds (distance) P-C4' energy: -18.592 flat angles C4'-P-C4' energy: -18.982 flat angles P-C4'-P energy: -14.592 tors. eta vs tors. theta energy: -25.238 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -290.784064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.784064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.158222 (E_RNA) where: Base-Base interactions energy: -200.485 where: short stacking energy: -86.799 Base-Backbone interact. energy: -0.003 local terms energy: -90.669897 where: bonds (distance) C4'-P energy: -18.529 bonds (distance) P-C4' energy: -16.060 flat angles C4'-P-C4' energy: -19.119 flat angles P-C4'-P energy: -11.766 tors. eta vs tors. theta energy: -25.196 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -290.842788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.842788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.988713 (E_RNA) where: Base-Base interactions energy: -202.194 where: short stacking energy: -83.934 Base-Backbone interact. energy: 0.339 local terms energy: -89.133472 where: bonds (distance) C4'-P energy: -19.024 bonds (distance) P-C4' energy: -13.870 flat angles C4'-P-C4' energy: -18.752 flat angles P-C4'-P energy: -10.730 tors. eta vs tors. theta energy: -26.757 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -288.439142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.439142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.457586 (E_RNA) where: Base-Base interactions energy: -191.884 where: short stacking energy: -86.419 Base-Backbone interact. energy: -0.840 local terms energy: -96.733656 where: bonds (distance) C4'-P energy: -15.237 bonds (distance) P-C4' energy: -20.107 flat angles C4'-P-C4' energy: -20.539 flat angles P-C4'-P energy: -12.197 tors. eta vs tors. theta energy: -28.654 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -284.152171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.152171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.330589 (E_RNA) where: Base-Base interactions energy: -188.815 where: short stacking energy: -77.926 Base-Backbone interact. energy: -0.090 local terms energy: -95.425038 where: bonds (distance) C4'-P energy: -16.717 bonds (distance) P-C4' energy: -19.386 flat angles C4'-P-C4' energy: -16.860 flat angles P-C4'-P energy: -15.426 tors. eta vs tors. theta energy: -27.037 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: 6 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -279.498623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.498623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.667787 (E_RNA) where: Base-Base interactions energy: -194.364 where: short stacking energy: -81.356 Base-Backbone interact. energy: -0.006 local terms energy: -85.296959 where: bonds (distance) C4'-P energy: -18.390 bonds (distance) P-C4' energy: -19.569 flat angles C4'-P-C4' energy: -15.418 flat angles P-C4'-P energy: -4.611 tors. eta vs tors. theta energy: -27.309 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: 3 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -274.725396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.725396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.100672 (E_RNA) where: Base-Base interactions energy: -192.734 where: short stacking energy: -80.109 Base-Backbone interact. energy: -0.013 local terms energy: -82.352746 where: bonds (distance) C4'-P energy: -15.061 bonds (distance) P-C4' energy: -17.904 flat angles C4'-P-C4' energy: -17.932 flat angles P-C4'-P energy: -8.648 tors. eta vs tors. theta energy: -22.808 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -284.251512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.251512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.430928 (E_RNA) where: Base-Base interactions energy: -195.791 where: short stacking energy: -84.266 Base-Backbone interact. energy: -0.006 local terms energy: -88.633758 where: bonds (distance) C4'-P energy: -16.713 bonds (distance) P-C4' energy: -12.515 flat angles C4'-P-C4' energy: -18.094 flat angles P-C4'-P energy: -15.169 tors. eta vs tors. theta energy: -26.142 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: 40 Temperature: 1.350000 Total energy: -259.865170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.865170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.003982 (E_RNA) where: Base-Base interactions energy: -188.278 where: short stacking energy: -82.934 Base-Backbone interact. energy: -0.103 local terms energy: -71.623050 where: bonds (distance) C4'-P energy: -10.459 bonds (distance) P-C4' energy: -7.516 flat angles C4'-P-C4' energy: -17.472 flat angles P-C4'-P energy: -8.227 tors. eta vs tors. theta energy: -27.950 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: 1, replica: 7 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -300.928684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.928684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.028799 (E_RNA) where: Base-Base interactions energy: -210.597 where: short stacking energy: -90.199 Base-Backbone interact. energy: -0.010 local terms energy: -90.421424 where: bonds (distance) C4'-P energy: -15.488 bonds (distance) P-C4' energy: -18.090 flat angles C4'-P-C4' energy: -18.547 flat angles P-C4'-P energy: -11.396 tors. eta vs tors. theta energy: -26.900 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: 41 Temperature: 0.950000 Total energy: -301.206678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.206678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.241998 (E_RNA) where: Base-Base interactions energy: -201.340 where: short stacking energy: -85.604 Base-Backbone interact. energy: -0.091 local terms energy: -99.811265 where: bonds (distance) C4'-P energy: -17.981 bonds (distance) P-C4' energy: -20.204 flat angles C4'-P-C4' energy: -19.791 flat angles P-C4'-P energy: -14.266 tors. eta vs tors. theta energy: -27.569 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -297.993680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.993680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.092542 (E_RNA) where: Base-Base interactions energy: -206.099 where: short stacking energy: -90.060 Base-Backbone interact. energy: -0.109 local terms energy: -91.885360 where: bonds (distance) C4'-P energy: -15.820 bonds (distance) P-C4' energy: -20.480 flat angles C4'-P-C4' energy: -15.892 flat angles P-C4'-P energy: -11.353 tors. eta vs tors. theta energy: -28.341 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -286.272297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.272297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.579965 (E_RNA) where: Base-Base interactions energy: -193.874 where: short stacking energy: -83.101 Base-Backbone interact. energy: -0.225 local terms energy: -92.481857 where: bonds (distance) C4'-P energy: -15.045 bonds (distance) P-C4' energy: -20.270 flat angles C4'-P-C4' energy: -18.848 flat angles P-C4'-P energy: -11.496 tors. eta vs tors. theta energy: -26.824 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: 41 Temperature: 1.100000 Total energy: -281.628223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.628223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.801440 (E_RNA) where: Base-Base interactions energy: -191.304 where: short stacking energy: -79.852 Base-Backbone interact. energy: -0.439 local terms energy: -90.058613 where: bonds (distance) C4'-P energy: -14.486 bonds (distance) P-C4' energy: -15.937 flat angles C4'-P-C4' energy: -18.030 flat angles P-C4'-P energy: -15.452 tors. eta vs tors. theta energy: -26.153 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -278.787699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.787699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.851876 (E_RNA) where: Base-Base interactions energy: -198.854 where: short stacking energy: -82.555 Base-Backbone interact. energy: -0.087 local terms energy: -79.911298 where: bonds (distance) C4'-P energy: -15.486 bonds (distance) P-C4' energy: -13.477 flat angles C4'-P-C4' energy: -15.801 flat angles P-C4'-P energy: -9.450 tors. eta vs tors. theta energy: -25.697 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: 41 Temperature: 1.200000 Total energy: -278.432521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.432521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.663585 (E_RNA) where: Base-Base interactions energy: -202.908 where: short stacking energy: -86.384 Base-Backbone interact. energy: -0.947 local terms energy: -74.808046 where: bonds (distance) C4'-P energy: -13.339 bonds (distance) P-C4' energy: -17.012 flat angles C4'-P-C4' energy: -12.188 flat angles P-C4'-P energy: -7.700 tors. eta vs tors. theta energy: -24.570 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -281.157485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.157485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.288063 (E_RNA) where: Base-Base interactions energy: -198.127 where: short stacking energy: -85.636 Base-Backbone interact. energy: -0.060 local terms energy: -83.101594 where: bonds (distance) C4'-P energy: -16.594 bonds (distance) P-C4' energy: -15.560 flat angles C4'-P-C4' energy: -16.621 flat angles P-C4'-P energy: -9.948 tors. eta vs tors. theta energy: -24.379 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -269.214245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.214245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.824967 (E_RNA) where: Base-Base interactions energy: -184.376 where: short stacking energy: -75.295 Base-Backbone interact. energy: -0.007 local terms energy: -85.441807 where: bonds (distance) C4'-P energy: -15.107 bonds (distance) P-C4' energy: -16.603 flat angles C4'-P-C4' energy: -16.258 flat angles P-C4'-P energy: -10.749 tors. eta vs tors. theta energy: -26.724 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: 10, replica: 10 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -230.733771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.733771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.208337 (E_RNA) where: Base-Base interactions energy: -157.374 where: short stacking energy: -61.793 Base-Backbone interact. energy: -0.007 local terms energy: -73.826501 where: bonds (distance) C4'-P energy: -14.225 bonds (distance) P-C4' energy: -12.606 flat angles C4'-P-C4' energy: -13.736 flat angles P-C4'-P energy: -12.279 tors. eta vs tors. theta energy: -20.981 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -301.004601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.004601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.467204 (E_RNA) where: Base-Base interactions energy: -205.075 where: short stacking energy: -94.393 Base-Backbone interact. energy: 1.710 local terms energy: -98.101795 where: bonds (distance) C4'-P energy: -17.562 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -20.667 flat angles P-C4'-P energy: -14.972 tors. eta vs tors. theta energy: -24.911 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: 7 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -298.650911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.650911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.815140 (E_RNA) where: Base-Base interactions energy: -200.548 where: short stacking energy: -90.965 Base-Backbone interact. energy: -0.475 local terms energy: -97.791856 where: bonds (distance) C4'-P energy: -18.506 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -17.567 flat angles P-C4'-P energy: -11.941 tors. eta vs tors. theta energy: -28.329 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: 4 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -293.118834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.118834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.130704 (E_RNA) where: Base-Base interactions energy: -200.152 where: short stacking energy: -86.047 Base-Backbone interact. energy: -0.001 local terms energy: -92.977069 where: bonds (distance) C4'-P energy: -16.615 bonds (distance) P-C4' energy: -18.280 flat angles C4'-P-C4' energy: -19.298 flat angles P-C4'-P energy: -11.329 tors. eta vs tors. theta energy: -27.454 Dist. restrs. and SS energy: 0.012 (S_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: 42 Temperature: 1.050000 Total energy: -280.276413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.276413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.297572 (E_RNA) where: Base-Base interactions energy: -194.678 where: short stacking energy: -77.569 Base-Backbone interact. energy: -0.246 local terms energy: -85.373658 where: bonds (distance) C4'-P energy: -15.034 bonds (distance) P-C4' energy: -16.367 flat angles C4'-P-C4' energy: -20.786 flat angles P-C4'-P energy: -9.333 tors. eta vs tors. theta energy: -23.854 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: 5, replica: 6 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -278.794718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.794718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.814333 (E_RNA) where: Base-Base interactions energy: -195.458 where: short stacking energy: -84.883 Base-Backbone interact. energy: -0.001 local terms energy: -83.354738 where: bonds (distance) C4'-P energy: -12.706 bonds (distance) P-C4' energy: -15.010 flat angles C4'-P-C4' energy: -18.025 flat angles P-C4'-P energy: -12.729 tors. eta vs tors. theta energy: -24.885 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: 6, replica: 1 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -281.036946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.036946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.150487 (E_RNA) where: Base-Base interactions energy: -199.086 where: short stacking energy: -83.541 Base-Backbone interact. energy: -0.006 local terms energy: -82.058775 where: bonds (distance) C4'-P energy: -13.253 bonds (distance) P-C4' energy: -14.018 flat angles C4'-P-C4' energy: -16.526 flat angles P-C4'-P energy: -10.683 tors. eta vs tors. theta energy: -27.579 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: 5 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -277.334732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.334732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.550753 (E_RNA) where: Base-Base interactions energy: -193.249 where: short stacking energy: -82.310 Base-Backbone interact. energy: -0.097 local terms energy: -84.204890 where: bonds (distance) C4'-P energy: -15.701 bonds (distance) P-C4' energy: -16.756 flat angles C4'-P-C4' energy: -19.202 flat angles P-C4'-P energy: -6.983 tors. eta vs tors. theta energy: -25.562 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: 42 Temperature: 1.250000 Total energy: -274.964141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.964141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.027653 (E_RNA) where: Base-Base interactions energy: -196.704 where: short stacking energy: -81.611 Base-Backbone interact. energy: -0.015 local terms energy: -78.308533 where: bonds (distance) C4'-P energy: -14.694 bonds (distance) P-C4' energy: -10.641 flat angles C4'-P-C4' energy: -16.529 flat angles P-C4'-P energy: -10.022 tors. eta vs tors. theta energy: -26.422 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: 9, replica: 10 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -238.930442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.930442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.480612 (E_RNA) where: Base-Base interactions energy: -166.682 where: short stacking energy: -77.995 Base-Backbone interact. energy: -0.467 local terms energy: -76.331809 where: bonds (distance) C4'-P energy: -13.863 bonds (distance) P-C4' energy: -17.139 flat angles C4'-P-C4' energy: -14.922 flat angles P-C4'-P energy: -7.990 tors. eta vs tors. theta energy: -22.417 Dist. restrs. and SS energy: 4.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -266.115820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.115820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.351880 (E_RNA) where: Base-Base interactions energy: -185.541 where: short stacking energy: -77.253 Base-Backbone interact. energy: 0.930 local terms energy: -81.740835 where: bonds (distance) C4'-P energy: -15.729 bonds (distance) P-C4' energy: -14.452 flat angles C4'-P-C4' energy: -17.448 flat angles P-C4'-P energy: -9.433 tors. eta vs tors. theta energy: -24.679 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -301.566602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.566602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.600823 (E_RNA) where: Base-Base interactions energy: -204.794 where: short stacking energy: -81.095 Base-Backbone interact. energy: -0.089 local terms energy: -96.718024 where: bonds (distance) C4'-P energy: -14.934 bonds (distance) P-C4' energy: -19.068 flat angles C4'-P-C4' energy: -17.970 flat angles P-C4'-P energy: -16.531 tors. eta vs tors. theta energy: -28.215 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -296.674676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.674676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.698103 (E_RNA) where: Base-Base interactions energy: -207.888 where: short stacking energy: -91.354 Base-Backbone interact. energy: -0.017 local terms energy: -88.792734 where: bonds (distance) C4'-P energy: -16.147 bonds (distance) P-C4' energy: -18.787 flat angles C4'-P-C4' energy: -16.484 flat angles P-C4'-P energy: -11.321 tors. eta vs tors. theta energy: -26.054 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -294.820246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.820246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.889994 (E_RNA) where: Base-Base interactions energy: -200.284 where: short stacking energy: -89.715 Base-Backbone interact. energy: -0.105 local terms energy: -94.501036 where: bonds (distance) C4'-P energy: -14.157 bonds (distance) P-C4' energy: -18.432 flat angles C4'-P-C4' energy: -21.556 flat angles P-C4'-P energy: -11.787 tors. eta vs tors. theta energy: -28.568 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -291.585915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.585915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.097734 (E_RNA) where: Base-Base interactions energy: -196.345 where: short stacking energy: -83.595 Base-Backbone interact. energy: -0.235 local terms energy: -95.517546 where: bonds (distance) C4'-P energy: -17.579 bonds (distance) P-C4' energy: -17.269 flat angles C4'-P-C4' energy: -21.032 flat angles P-C4'-P energy: -12.601 tors. eta vs tors. theta energy: -27.037 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -287.550192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.550192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.043767 (E_RNA) where: Base-Base interactions energy: -195.800 where: short stacking energy: -84.789 Base-Backbone interact. energy: -0.132 local terms energy: -92.111169 where: bonds (distance) C4'-P energy: -14.550 bonds (distance) P-C4' energy: -19.855 flat angles C4'-P-C4' energy: -16.053 flat angles P-C4'-P energy: -13.812 tors. eta vs tors. theta energy: -27.842 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -280.055149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.055149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.144786 (E_RNA) where: Base-Base interactions energy: -193.592 where: short stacking energy: -81.670 Base-Backbone interact. energy: -0.032 local terms energy: -86.520507 where: bonds (distance) C4'-P energy: -20.130 bonds (distance) P-C4' energy: -17.511 flat angles C4'-P-C4' energy: -15.050 flat angles P-C4'-P energy: -9.234 tors. eta vs tors. theta energy: -24.596 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: 7, replica: 1 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -272.519166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.519166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.674492 (E_RNA) where: Base-Base interactions energy: -191.400 where: short stacking energy: -76.087 Base-Backbone interact. energy: -0.032 local terms energy: -81.242669 where: bonds (distance) C4'-P energy: -14.130 bonds (distance) P-C4' energy: -17.511 flat angles C4'-P-C4' energy: -19.149 flat angles P-C4'-P energy: -7.496 tors. eta vs tors. theta energy: -22.956 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -280.233897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.233897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.507116 (E_RNA) where: Base-Base interactions energy: -196.333 where: short stacking energy: -82.878 Base-Backbone interact. energy: -0.881 local terms energy: -83.293193 where: bonds (distance) C4'-P energy: -14.416 bonds (distance) P-C4' energy: -15.646 flat angles C4'-P-C4' energy: -17.509 flat angles P-C4'-P energy: -10.937 tors. eta vs tors. theta energy: -24.785 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -263.945154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.945154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.227488 (E_RNA) where: Base-Base interactions energy: -172.932 where: short stacking energy: -71.205 Base-Backbone interact. energy: -0.059 local terms energy: -91.236764 where: bonds (distance) C4'-P energy: -18.059 bonds (distance) P-C4' energy: -15.452 flat angles C4'-P-C4' energy: -20.350 flat angles P-C4'-P energy: -13.846 tors. eta vs tors. theta energy: -23.530 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -253.679499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.679499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.138554 (E_RNA) where: Base-Base interactions energy: -174.516 where: short stacking energy: -75.628 Base-Backbone interact. energy: -1.444 local terms energy: -78.178940 where: bonds (distance) C4'-P energy: -18.287 bonds (distance) P-C4' energy: -13.450 flat angles C4'-P-C4' energy: -14.592 flat angles P-C4'-P energy: -10.106 tors. eta vs tors. theta energy: -21.744 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: 1, replica: 4 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -303.811651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.811651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.967104 (E_RNA) where: Base-Base interactions energy: -206.711 where: short stacking energy: -91.769 Base-Backbone interact. energy: -0.092 local terms energy: -97.164215 where: bonds (distance) C4'-P energy: -17.206 bonds (distance) P-C4' energy: -17.498 flat angles C4'-P-C4' energy: -21.124 flat angles P-C4'-P energy: -12.118 tors. eta vs tors. theta energy: -29.218 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: 8 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -298.251022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.251022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.403357 (E_RNA) where: Base-Base interactions energy: -205.676 where: short stacking energy: -90.596 Base-Backbone interact. energy: -0.086 local terms energy: -92.641972 where: bonds (distance) C4'-P energy: -18.033 bonds (distance) P-C4' energy: -18.195 flat angles C4'-P-C4' energy: -17.872 flat angles P-C4'-P energy: -12.361 tors. eta vs tors. theta energy: -26.180 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: 6 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -298.518594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.518594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.647321 (E_RNA) where: Base-Base interactions energy: -201.684 where: short stacking energy: -83.588 Base-Backbone interact. energy: 0.546 local terms energy: -97.508527 where: bonds (distance) C4'-P energy: -17.555 bonds (distance) P-C4' energy: -18.308 flat angles C4'-P-C4' energy: -20.445 flat angles P-C4'-P energy: -16.162 tors. eta vs tors. theta energy: -25.038 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: 44 Temperature: 1.050000 Total energy: -288.432962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.432962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.650452 (E_RNA) where: Base-Base interactions energy: -196.664 where: short stacking energy: -80.835 Base-Backbone interact. energy: -0.855 local terms energy: -91.131173 where: bonds (distance) C4'-P energy: -16.589 bonds (distance) P-C4' energy: -17.955 flat angles C4'-P-C4' energy: -17.416 flat angles P-C4'-P energy: -12.637 tors. eta vs tors. theta energy: -26.535 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -286.213011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.213011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.400543 (E_RNA) where: Base-Base interactions energy: -193.433 where: short stacking energy: -78.986 Base-Backbone interact. energy: -0.009 local terms energy: -92.958603 where: bonds (distance) C4'-P energy: -19.363 bonds (distance) P-C4' energy: -17.489 flat angles C4'-P-C4' energy: -16.439 flat angles P-C4'-P energy: -12.047 tors. eta vs tors. theta energy: -27.620 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -301.078210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.078210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.108775 (E_RNA) where: Base-Base interactions energy: -209.825 where: short stacking energy: -89.247 Base-Backbone interact. energy: -0.488 local terms energy: -90.796078 where: bonds (distance) C4'-P energy: -16.472 bonds (distance) P-C4' energy: -16.284 flat angles C4'-P-C4' energy: -20.426 flat angles P-C4'-P energy: -9.605 tors. eta vs tors. theta energy: -28.010 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -277.966611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.966611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.240004 (E_RNA) where: Base-Base interactions energy: -196.193 where: short stacking energy: -85.589 Base-Backbone interact. energy: -0.099 local terms energy: -81.947689 where: bonds (distance) C4'-P energy: -14.350 bonds (distance) P-C4' energy: -17.113 flat angles C4'-P-C4' energy: -16.451 flat angles P-C4'-P energy: -8.821 tors. eta vs tors. theta energy: -25.212 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -266.994007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.994007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.445306 (E_RNA) where: Base-Base interactions energy: -181.583 where: short stacking energy: -79.942 Base-Backbone interact. energy: -0.016 local terms energy: -85.846707 where: bonds (distance) C4'-P energy: -19.098 bonds (distance) P-C4' energy: -18.921 flat angles C4'-P-C4' energy: -14.828 flat angles P-C4'-P energy: -8.271 tors. eta vs tors. theta energy: -24.729 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -265.989787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.989787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.495138 (E_RNA) where: Base-Base interactions energy: -185.085 where: short stacking energy: -80.699 Base-Backbone interact. energy: -0.089 local terms energy: -81.320645 where: bonds (distance) C4'-P energy: -15.640 bonds (distance) P-C4' energy: -16.117 flat angles C4'-P-C4' energy: -18.909 flat angles P-C4'-P energy: -7.330 tors. eta vs tors. theta energy: -23.324 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: 10, replica: 10 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -267.421184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.421184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.293175 (E_RNA) where: Base-Base interactions energy: -183.969 where: short stacking energy: -82.411 Base-Backbone interact. energy: -0.007 local terms energy: -84.317313 where: bonds (distance) C4'-P energy: -13.215 bonds (distance) P-C4' energy: -13.751 flat angles C4'-P-C4' energy: -17.015 flat angles P-C4'-P energy: -14.289 tors. eta vs tors. theta energy: -26.047 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -304.511103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.511103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.657658 (E_RNA) where: Base-Base interactions energy: -202.780 where: short stacking energy: -88.077 Base-Backbone interact. energy: -0.067 local terms energy: -101.811161 where: bonds (distance) C4'-P energy: -19.139 bonds (distance) P-C4' energy: -20.434 flat angles C4'-P-C4' energy: -20.235 flat angles P-C4'-P energy: -15.431 tors. eta vs tors. theta energy: -26.572 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: 6 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -304.489207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.489207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.554186 (E_RNA) where: Base-Base interactions energy: -209.524 where: short stacking energy: -92.511 Base-Backbone interact. energy: -0.000 local terms energy: -95.030144 where: bonds (distance) C4'-P energy: -18.369 bonds (distance) P-C4' energy: -15.106 flat angles C4'-P-C4' energy: -20.387 flat angles P-C4'-P energy: -12.113 tors. eta vs tors. theta energy: -29.055 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: 8 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -291.467743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.467743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.598282 (E_RNA) where: Base-Base interactions energy: -194.972 where: short stacking energy: -80.634 Base-Backbone interact. energy: -0.354 local terms energy: -96.273039 where: bonds (distance) C4'-P energy: -16.244 bonds (distance) P-C4' energy: -20.521 flat angles C4'-P-C4' energy: -19.865 flat angles P-C4'-P energy: -13.457 tors. eta vs tors. theta energy: -26.186 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -290.518725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.518725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.707334 (E_RNA) where: Base-Base interactions energy: -203.390 where: short stacking energy: -84.706 Base-Backbone interact. energy: -0.005 local terms energy: -87.312200 where: bonds (distance) C4'-P energy: -17.779 bonds (distance) P-C4' energy: -10.866 flat angles C4'-P-C4' energy: -20.498 flat angles P-C4'-P energy: -10.341 tors. eta vs tors. theta energy: -27.828 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -291.192707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.192707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.448937 (E_RNA) where: Base-Base interactions energy: -194.810 where: short stacking energy: -83.976 Base-Backbone interact. energy: -0.000 local terms energy: -96.638839 where: bonds (distance) C4'-P energy: -17.067 bonds (distance) P-C4' energy: -18.499 flat angles C4'-P-C4' energy: -20.137 flat angles P-C4'-P energy: -13.167 tors. eta vs tors. theta energy: -27.769 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -275.338487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.338487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.408082 (E_RNA) where: Base-Base interactions energy: -188.333 where: short stacking energy: -78.783 Base-Backbone interact. energy: -0.663 local terms energy: -86.411912 where: bonds (distance) C4'-P energy: -10.588 bonds (distance) P-C4' energy: -18.129 flat angles C4'-P-C4' energy: -15.619 flat angles P-C4'-P energy: -16.410 tors. eta vs tors. theta energy: -25.666 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: 7, replica: 9 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -279.419028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.419028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.796305 (E_RNA) where: Base-Base interactions energy: -194.894 where: short stacking energy: -81.524 Base-Backbone interact. energy: -0.002 local terms energy: -84.900051 where: bonds (distance) C4'-P energy: -14.768 bonds (distance) P-C4' energy: -16.520 flat angles C4'-P-C4' energy: -20.167 flat angles P-C4'-P energy: -6.443 tors. eta vs tors. theta energy: -27.002 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -272.953266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.953266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.954545 (E_RNA) where: Base-Base interactions energy: -187.249 where: short stacking energy: -78.531 Base-Backbone interact. energy: 0.058 local terms energy: -85.763807 where: bonds (distance) C4'-P energy: -13.849 bonds (distance) P-C4' energy: -19.127 flat angles C4'-P-C4' energy: -16.226 flat angles P-C4'-P energy: -11.101 tors. eta vs tors. theta energy: -25.461 Dist. restrs. and SS energy: 0.001 (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: 3 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -272.811525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.811525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.889131 (E_RNA) where: Base-Base interactions energy: -189.938 where: short stacking energy: -82.127 Base-Backbone interact. energy: -0.064 local terms energy: -82.887362 where: bonds (distance) C4'-P energy: -19.215 bonds (distance) P-C4' energy: -17.427 flat angles C4'-P-C4' energy: -13.514 flat angles P-C4'-P energy: -8.780 tors. eta vs tors. theta energy: -23.951 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -259.556849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.556849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.870885 (E_RNA) where: Base-Base interactions energy: -182.321 where: short stacking energy: -81.809 Base-Backbone interact. energy: -0.690 local terms energy: -76.859776 where: bonds (distance) C4'-P energy: -14.648 bonds (distance) P-C4' energy: -12.378 flat angles C4'-P-C4' energy: -18.419 flat angles P-C4'-P energy: -8.739 tors. eta vs tors. theta energy: -22.675 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: 6 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -305.424606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.424606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.459073 (E_RNA) where: Base-Base interactions energy: -210.016 where: short stacking energy: -92.607 Base-Backbone interact. energy: -0.098 local terms energy: -95.344861 where: bonds (distance) C4'-P energy: -16.383 bonds (distance) P-C4' energy: -17.934 flat angles C4'-P-C4' energy: -20.064 flat angles P-C4'-P energy: -14.299 tors. eta vs tors. theta energy: -26.665 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -299.027760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.027760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.188611 (E_RNA) where: Base-Base interactions energy: -204.564 where: short stacking energy: -85.330 Base-Backbone interact. energy: -0.001 local terms energy: -94.623388 where: bonds (distance) C4'-P energy: -17.773 bonds (distance) P-C4' energy: -20.749 flat angles C4'-P-C4' energy: -20.369 flat angles P-C4'-P energy: -8.365 tors. eta vs tors. theta energy: -27.367 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: 5 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -299.780819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.780819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.885179 (E_RNA) where: Base-Base interactions energy: -210.000 where: short stacking energy: -95.147 Base-Backbone interact. energy: -0.001 local terms energy: -89.883591 where: bonds (distance) C4'-P energy: -11.679 bonds (distance) P-C4' energy: -19.116 flat angles C4'-P-C4' energy: -19.434 flat angles P-C4'-P energy: -12.583 tors. eta vs tors. theta energy: -27.072 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: 46 Temperature: 1.050000 Total energy: -294.204883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.204883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.270842 (E_RNA) where: Base-Base interactions energy: -202.060 where: short stacking energy: -87.163 Base-Backbone interact. energy: -0.389 local terms energy: -91.822407 where: bonds (distance) C4'-P energy: -19.115 bonds (distance) P-C4' energy: -15.744 flat angles C4'-P-C4' energy: -19.364 flat angles P-C4'-P energy: -11.425 tors. eta vs tors. theta energy: -26.175 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: 7 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -282.741650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.741650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.156723 (E_RNA) where: Base-Base interactions energy: -195.846 where: short stacking energy: -83.878 Base-Backbone interact. energy: -0.016 local terms energy: -87.295691 where: bonds (distance) C4'-P energy: -13.692 bonds (distance) P-C4' energy: -15.778 flat angles C4'-P-C4' energy: -17.607 flat angles P-C4'-P energy: -12.894 tors. eta vs tors. theta energy: -27.324 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: 2 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -285.409855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.409855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.707238 (E_RNA) where: Base-Base interactions energy: -196.684 where: short stacking energy: -86.020 Base-Backbone interact. energy: -0.059 local terms energy: -88.964004 where: bonds (distance) C4'-P energy: -18.097 bonds (distance) P-C4' energy: -14.309 flat angles C4'-P-C4' energy: -19.264 flat angles P-C4'-P energy: -11.404 tors. eta vs tors. theta energy: -25.890 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -284.893874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.893874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.128982 (E_RNA) where: Base-Base interactions energy: -197.903 where: short stacking energy: -81.275 Base-Backbone interact. energy: -0.001 local terms energy: -87.224837 where: bonds (distance) C4'-P energy: -17.852 bonds (distance) P-C4' energy: -16.336 flat angles C4'-P-C4' energy: -16.929 flat angles P-C4'-P energy: -11.083 tors. eta vs tors. theta energy: -25.025 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: 1 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -281.968805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.968805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.219811 (E_RNA) where: Base-Base interactions energy: -189.435 where: short stacking energy: -83.880 Base-Backbone interact. energy: -0.082 local terms energy: -92.702681 where: bonds (distance) C4'-P energy: -17.615 bonds (distance) P-C4' energy: -14.520 flat angles C4'-P-C4' energy: -19.662 flat angles P-C4'-P energy: -12.117 tors. eta vs tors. theta energy: -28.789 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: 3 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -267.718058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.718058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.055769 (E_RNA) where: Base-Base interactions energy: -188.761 where: short stacking energy: -85.118 Base-Backbone interact. energy: -0.595 local terms energy: -78.699652 where: bonds (distance) C4'-P energy: -10.981 bonds (distance) P-C4' energy: -12.834 flat angles C4'-P-C4' energy: -17.975 flat angles P-C4'-P energy: -10.271 tors. eta vs tors. theta energy: -26.639 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: 10, replica: 10 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -270.326127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.326127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.446910 (E_RNA) where: Base-Base interactions energy: -197.544 where: short stacking energy: -77.904 Base-Backbone interact. energy: 0.144 local terms energy: -73.046491 where: bonds (distance) C4'-P energy: -13.191 bonds (distance) P-C4' energy: -12.653 flat angles C4'-P-C4' energy: -17.422 flat angles P-C4'-P energy: -8.526 tors. eta vs tors. theta energy: -21.255 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: 1, replica: 6 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -299.039244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.039244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.039244 (E_RNA) where: Base-Base interactions energy: -201.722 where: short stacking energy: -88.588 Base-Backbone interact. energy: 0.729 local terms energy: -98.047140 where: bonds (distance) C4'-P energy: -16.322 bonds (distance) P-C4' energy: -18.281 flat angles C4'-P-C4' energy: -20.067 flat angles P-C4'-P energy: -16.690 tors. eta vs tors. theta energy: -26.687 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -303.016312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.016312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.172823 (E_RNA) where: Base-Base interactions energy: -207.454 where: short stacking energy: -91.029 Base-Backbone interact. energy: -0.446 local terms energy: -95.273634 where: bonds (distance) C4'-P energy: -19.525 bonds (distance) P-C4' energy: -14.880 flat angles C4'-P-C4' energy: -18.232 flat angles P-C4'-P energy: -13.154 tors. eta vs tors. theta energy: -29.482 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -290.467292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.467292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.718875 (E_RNA) where: Base-Base interactions energy: -199.291 where: short stacking energy: -86.126 Base-Backbone interact. energy: -0.001 local terms energy: -91.426230 where: bonds (distance) C4'-P energy: -14.657 bonds (distance) P-C4' energy: -16.871 flat angles C4'-P-C4' energy: -19.224 flat angles P-C4'-P energy: -13.398 tors. eta vs tors. theta energy: -27.277 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: 7 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -286.808590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.808590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.884962 (E_RNA) where: Base-Base interactions energy: -199.753 where: short stacking energy: -82.326 Base-Backbone interact. energy: -0.008 local terms energy: -87.124007 where: bonds (distance) C4'-P energy: -16.734 bonds (distance) P-C4' energy: -15.828 flat angles C4'-P-C4' energy: -18.835 flat angles P-C4'-P energy: -10.117 tors. eta vs tors. theta energy: -25.610 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: 8 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -287.363165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.363165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.538298 (E_RNA) where: Base-Base interactions energy: -197.876 where: short stacking energy: -87.872 Base-Backbone interact. energy: -0.004 local terms energy: -89.657959 where: bonds (distance) C4'-P energy: -13.528 bonds (distance) P-C4' energy: -16.707 flat angles C4'-P-C4' energy: -17.451 flat angles P-C4'-P energy: -15.700 tors. eta vs tors. theta energy: -26.273 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -282.786781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.786781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.896768 (E_RNA) where: Base-Base interactions energy: -201.737 where: short stacking energy: -87.641 Base-Backbone interact. energy: -0.000 local terms energy: -81.159104 where: bonds (distance) C4'-P energy: -12.548 bonds (distance) P-C4' energy: -14.367 flat angles C4'-P-C4' energy: -16.793 flat angles P-C4'-P energy: -12.047 tors. eta vs tors. theta energy: -25.405 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -275.644211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.644211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.755431 (E_RNA) where: Base-Base interactions energy: -196.847 where: short stacking energy: -82.090 Base-Backbone interact. energy: -0.187 local terms energy: -78.722194 where: bonds (distance) C4'-P energy: -10.720 bonds (distance) P-C4' energy: -14.130 flat angles C4'-P-C4' energy: -15.480 flat angles P-C4'-P energy: -11.733 tors. eta vs tors. theta energy: -26.660 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -274.813282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.813282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.949936 (E_RNA) where: Base-Base interactions energy: -196.298 where: short stacking energy: -86.467 Base-Backbone interact. energy: -0.080 local terms energy: -78.572134 where: bonds (distance) C4'-P energy: -16.767 bonds (distance) P-C4' energy: -10.434 flat angles C4'-P-C4' energy: -14.676 flat angles P-C4'-P energy: -11.170 tors. eta vs tors. theta energy: -25.526 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -273.322861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.322861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.401729 (E_RNA) where: Base-Base interactions energy: -184.643 where: short stacking energy: -80.040 Base-Backbone interact. energy: -0.003 local terms energy: -88.755807 where: bonds (distance) C4'-P energy: -16.801 bonds (distance) P-C4' energy: -14.492 flat angles C4'-P-C4' energy: -16.337 flat angles P-C4'-P energy: -13.451 tors. eta vs tors. theta energy: -27.674 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -265.412254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.412254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.861728 (E_RNA) where: Base-Base interactions energy: -187.465 where: short stacking energy: -74.288 Base-Backbone interact. energy: -0.098 local terms energy: -78.298926 where: bonds (distance) C4'-P energy: -15.236 bonds (distance) P-C4' energy: -18.966 flat angles C4'-P-C4' energy: -14.296 flat angles P-C4'-P energy: -4.389 tors. eta vs tors. theta energy: -25.411 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: 1, replica: 4 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -310.872726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.872726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.951812 (E_RNA) where: Base-Base interactions energy: -213.560 where: short stacking energy: -92.268 Base-Backbone interact. energy: -0.001 local terms energy: -97.391497 where: bonds (distance) C4'-P energy: -19.277 bonds (distance) P-C4' energy: -18.284 flat angles C4'-P-C4' energy: -17.956 flat angles P-C4'-P energy: -14.472 tors. eta vs tors. theta energy: -27.402 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: 6 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -295.790034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.790034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.831410 (E_RNA) where: Base-Base interactions energy: -202.394 where: short stacking energy: -85.560 Base-Backbone interact. energy: -0.306 local terms energy: -93.130923 where: bonds (distance) C4'-P energy: -15.948 bonds (distance) P-C4' energy: -20.961 flat angles C4'-P-C4' energy: -17.848 flat angles P-C4'-P energy: -11.561 tors. eta vs tors. theta energy: -26.814 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -291.722499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.722499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.998707 (E_RNA) where: Base-Base interactions energy: -204.488 where: short stacking energy: -88.660 Base-Backbone interact. energy: -0.321 local terms energy: -87.189734 where: bonds (distance) C4'-P energy: -14.164 bonds (distance) P-C4' energy: -13.722 flat angles C4'-P-C4' energy: -19.082 flat angles P-C4'-P energy: -13.652 tors. eta vs tors. theta energy: -26.571 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: 7 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -287.357622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.357622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.579414 (E_RNA) where: Base-Base interactions energy: -198.329 where: short stacking energy: -83.744 Base-Backbone interact. energy: -0.036 local terms energy: -89.214831 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -14.231 flat angles C4'-P-C4' energy: -17.527 flat angles P-C4'-P energy: -10.890 tors. eta vs tors. theta energy: -27.026 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -282.210025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.210025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.471160 (E_RNA) where: Base-Base interactions energy: -196.191 where: short stacking energy: -81.992 Base-Backbone interact. energy: -0.007 local terms energy: -86.273426 where: bonds (distance) C4'-P energy: -18.031 bonds (distance) P-C4' energy: -14.238 flat angles C4'-P-C4' energy: -18.692 flat angles P-C4'-P energy: -9.356 tors. eta vs tors. theta energy: -25.957 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: 8 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -272.795594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.795594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.035124 (E_RNA) where: Base-Base interactions energy: -185.844 where: short stacking energy: -76.782 Base-Backbone interact. energy: 1.448 local terms energy: -88.639373 where: bonds (distance) C4'-P energy: -18.067 bonds (distance) P-C4' energy: -13.654 flat angles C4'-P-C4' energy: -17.360 flat angles P-C4'-P energy: -14.753 tors. eta vs tors. theta energy: -24.805 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: 3 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -276.754167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.754167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.987904 (E_RNA) where: Base-Base interactions energy: -187.007 where: short stacking energy: -80.701 Base-Backbone interact. energy: -0.524 local terms energy: -89.456400 where: bonds (distance) C4'-P energy: -16.197 bonds (distance) P-C4' energy: -18.524 flat angles C4'-P-C4' energy: -20.268 flat angles P-C4'-P energy: -10.761 tors. eta vs tors. theta energy: -23.707 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -266.481047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.481047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.611268 (E_RNA) where: Base-Base interactions energy: -185.720 where: short stacking energy: -76.727 Base-Backbone interact. energy: -0.051 local terms energy: -80.840393 where: bonds (distance) C4'-P energy: -8.851 bonds (distance) P-C4' energy: -18.146 flat angles C4'-P-C4' energy: -18.407 flat angles P-C4'-P energy: -10.830 tors. eta vs tors. theta energy: -24.606 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -263.004072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.004072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.087001 (E_RNA) where: Base-Base interactions energy: -183.844 where: short stacking energy: -76.560 Base-Backbone interact. energy: -0.031 local terms energy: -79.211947 where: bonds (distance) C4'-P energy: -11.464 bonds (distance) P-C4' energy: -18.709 flat angles C4'-P-C4' energy: -13.756 flat angles P-C4'-P energy: -9.772 tors. eta vs tors. theta energy: -25.511 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: 10, replica: 10 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -271.713952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.713952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.942983 (E_RNA) where: Base-Base interactions energy: -190.845 where: short stacking energy: -80.845 Base-Backbone interact. energy: -0.002 local terms energy: -81.096108 where: bonds (distance) C4'-P energy: -10.038 bonds (distance) P-C4' energy: -15.604 flat angles C4'-P-C4' energy: -17.570 flat angles P-C4'-P energy: -12.127 tors. eta vs tors. theta energy: -25.757 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: 1, replica: 4 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -304.206453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.206453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.254434 (E_RNA) where: Base-Base interactions energy: -204.551 where: short stacking energy: -87.268 Base-Backbone interact. energy: -0.082 local terms energy: -99.621007 where: bonds (distance) C4'-P energy: -18.527 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -18.349 flat angles P-C4'-P energy: -15.462 tors. eta vs tors. theta energy: -26.474 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: 5 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -297.723710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.723710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.791529 (E_RNA) where: Base-Base interactions energy: -205.504 where: short stacking energy: -89.555 Base-Backbone interact. energy: -0.001 local terms energy: -92.286875 where: bonds (distance) C4'-P energy: -17.786 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -18.574 flat angles P-C4'-P energy: -11.926 tors. eta vs tors. theta energy: -26.428 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -293.876486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.876486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.030961 (E_RNA) where: Base-Base interactions energy: -198.103 where: short stacking energy: -88.491 Base-Backbone interact. energy: -0.002 local terms energy: -95.926121 where: bonds (distance) C4'-P energy: -19.815 bonds (distance) P-C4' energy: -20.563 flat angles C4'-P-C4' energy: -19.486 flat angles P-C4'-P energy: -12.822 tors. eta vs tors. theta energy: -23.241 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -283.190352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.190352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.479664 (E_RNA) where: Base-Base interactions energy: -197.951 where: short stacking energy: -84.687 Base-Backbone interact. energy: -0.987 local terms energy: -84.541533 where: bonds (distance) C4'-P energy: -10.235 bonds (distance) P-C4' energy: -19.746 flat angles C4'-P-C4' energy: -16.205 flat angles P-C4'-P energy: -11.949 tors. eta vs tors. theta energy: -26.406 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: 49 Temperature: 1.100000 Total energy: -285.229596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.229596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.278633 (E_RNA) where: Base-Base interactions energy: -193.322 where: short stacking energy: -81.162 Base-Backbone interact. energy: 0.032 local terms energy: -91.988821 where: bonds (distance) C4'-P energy: -19.505 bonds (distance) P-C4' energy: -15.680 flat angles C4'-P-C4' energy: -21.048 flat angles P-C4'-P energy: -10.437 tors. eta vs tors. theta energy: -25.319 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: 6, replica: 3 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -289.053203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.053203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.148086 (E_RNA) where: Base-Base interactions energy: -204.318 where: short stacking energy: -87.307 Base-Backbone interact. energy: -0.003 local terms energy: -84.826449 where: bonds (distance) C4'-P energy: -14.678 bonds (distance) P-C4' energy: -14.470 flat angles C4'-P-C4' energy: -18.638 flat angles P-C4'-P energy: -10.630 tors. eta vs tors. theta energy: -26.410 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: 8 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -275.394403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.394403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.924300 (E_RNA) where: Base-Base interactions energy: -179.627 where: short stacking energy: -84.447 Base-Backbone interact. energy: -0.414 local terms energy: -95.882909 where: bonds (distance) C4'-P energy: -19.753 bonds (distance) P-C4' energy: -20.021 flat angles C4'-P-C4' energy: -14.023 flat angles P-C4'-P energy: -13.694 tors. eta vs tors. theta energy: -28.393 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -272.091186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.091186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.159925 (E_RNA) where: Base-Base interactions energy: -181.980 where: short stacking energy: -77.471 Base-Backbone interact. energy: -0.027 local terms energy: -90.153045 where: bonds (distance) C4'-P energy: -17.960 bonds (distance) P-C4' energy: -17.547 flat angles C4'-P-C4' energy: -18.841 flat angles P-C4'-P energy: -12.642 tors. eta vs tors. theta energy: -23.163 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: 9, replica: 2 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -266.926109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.926109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.990202 (E_RNA) where: Base-Base interactions energy: -183.878 where: short stacking energy: -73.921 Base-Backbone interact. energy: -0.001 local terms energy: -83.111173 where: bonds (distance) C4'-P energy: -16.789 bonds (distance) P-C4' energy: -14.233 flat angles C4'-P-C4' energy: -17.787 flat angles P-C4'-P energy: -9.120 tors. eta vs tors. theta energy: -25.182 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: 10, replica: 10 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -261.840184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.840184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.114109 (E_RNA) where: Base-Base interactions energy: -189.078 where: short stacking energy: -75.167 Base-Backbone interact. energy: -0.014 local terms energy: -73.021525 where: bonds (distance) C4'-P energy: -12.011 bonds (distance) P-C4' energy: -12.553 flat angles C4'-P-C4' energy: -17.987 flat angles P-C4'-P energy: -9.358 tors. eta vs tors. theta energy: -21.113 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: 1, replica: 5 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -307.340913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.340913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.359109 (E_RNA) where: Base-Base interactions energy: -210.307 where: short stacking energy: -90.710 Base-Backbone interact. energy: -0.000 local terms energy: -97.052213 where: bonds (distance) C4'-P energy: -17.622 bonds (distance) P-C4' energy: -20.514 flat angles C4'-P-C4' energy: -21.131 flat angles P-C4'-P energy: -10.780 tors. eta vs tors. theta energy: -27.005 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: 2, replica: 4 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -291.260100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.260100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.260100 (E_RNA) where: Base-Base interactions energy: -199.451 where: short stacking energy: -80.587 Base-Backbone interact. energy: -0.151 local terms energy: -91.658815 where: bonds (distance) C4'-P energy: -15.865 bonds (distance) P-C4' energy: -18.321 flat angles C4'-P-C4' energy: -18.589 flat angles P-C4'-P energy: -12.107 tors. eta vs tors. theta energy: -26.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -304.358089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.358089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.664878 (E_RNA) where: Base-Base interactions energy: -210.782 where: short stacking energy: -90.745 Base-Backbone interact. energy: -0.075 local terms energy: -93.808471 where: bonds (distance) C4'-P energy: -17.082 bonds (distance) P-C4' energy: -20.363 flat angles C4'-P-C4' energy: -18.274 flat angles P-C4'-P energy: -12.338 tors. eta vs tors. theta energy: -25.752 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -294.644890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.644890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.803806 (E_RNA) where: Base-Base interactions energy: -205.055 where: short stacking energy: -85.898 Base-Backbone interact. energy: -0.471 local terms energy: -89.277647 where: bonds (distance) C4'-P energy: -15.659 bonds (distance) P-C4' energy: -17.969 flat angles C4'-P-C4' energy: -20.443 flat angles P-C4'-P energy: -10.252 tors. eta vs tors. theta energy: -24.955 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -288.179895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.179895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.396950 (E_RNA) where: Base-Base interactions energy: -202.890 where: short stacking energy: -88.198 Base-Backbone interact. energy: -0.004 local terms energy: -85.502096 where: bonds (distance) C4'-P energy: -13.469 bonds (distance) P-C4' energy: -16.742 flat angles C4'-P-C4' energy: -17.467 flat angles P-C4'-P energy: -11.296 tors. eta vs tors. theta energy: -26.528 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -285.531013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.531013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.869028 (E_RNA) where: Base-Base interactions energy: -193.119 where: short stacking energy: -84.111 Base-Backbone interact. energy: 0.102 local terms energy: -92.852409 where: bonds (distance) C4'-P energy: -15.717 bonds (distance) P-C4' energy: -17.993 flat angles C4'-P-C4' energy: -19.531 flat angles P-C4'-P energy: -13.840 tors. eta vs tors. theta energy: -25.772 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: 7, replica: 1 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -282.915546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.915546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.019857 (E_RNA) where: Base-Base interactions energy: -203.064 where: short stacking energy: -86.454 Base-Backbone interact. energy: -0.002 local terms energy: -79.953661 where: bonds (distance) C4'-P energy: -18.656 bonds (distance) P-C4' energy: -13.279 flat angles C4'-P-C4' energy: -16.101 flat angles P-C4'-P energy: -6.938 tors. eta vs tors. theta energy: -24.979 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -273.104817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.104817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.337076 (E_RNA) where: Base-Base interactions energy: -184.703 where: short stacking energy: -79.167 Base-Backbone interact. energy: -0.126 local terms energy: -88.508924 where: bonds (distance) C4'-P energy: -14.164 bonds (distance) P-C4' energy: -19.248 flat angles C4'-P-C4' energy: -18.033 flat angles P-C4'-P energy: -12.837 tors. eta vs tors. theta energy: -24.227 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -272.282800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.282800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.682935 (E_RNA) where: Base-Base interactions energy: -191.343 where: short stacking energy: -83.998 Base-Backbone interact. energy: -0.014 local terms energy: -81.325329 where: bonds (distance) C4'-P energy: -15.197 bonds (distance) P-C4' energy: -13.205 flat angles C4'-P-C4' energy: -17.592 flat angles P-C4'-P energy: -9.373 tors. eta vs tors. theta energy: -25.959 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: 10, replica: 10 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -244.995119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.995119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.113627 (E_RNA) where: Base-Base interactions energy: -179.275 where: short stacking energy: -68.828 Base-Backbone interact. energy: 0.528 local terms energy: -66.367363 where: bonds (distance) C4'-P energy: -11.959 bonds (distance) P-C4' energy: -17.423 flat angles C4'-P-C4' energy: -10.437 flat angles P-C4'-P energy: -6.537 tors. eta vs tors. theta energy: -20.012 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: 1, replica: 5 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -299.715872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.715872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.863583 (E_RNA) where: Base-Base interactions energy: -201.263 where: short stacking energy: -94.102 Base-Backbone interact. energy: -0.000 local terms energy: -98.600386 where: bonds (distance) C4'-P energy: -19.604 bonds (distance) P-C4' energy: -19.325 flat angles C4'-P-C4' energy: -19.821 flat angles P-C4'-P energy: -15.119 tors. eta vs tors. theta energy: -24.731 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -299.860239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.860239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.021702 (E_RNA) where: Base-Base interactions energy: -208.338 where: short stacking energy: -89.580 Base-Backbone interact. energy: -0.029 local terms energy: -91.654822 where: bonds (distance) C4'-P energy: -20.689 bonds (distance) P-C4' energy: -15.274 flat angles C4'-P-C4' energy: -17.938 flat angles P-C4'-P energy: -8.997 tors. eta vs tors. theta energy: -28.757 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -297.679763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.679763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.806674 (E_RNA) where: Base-Base interactions energy: -197.201 where: short stacking energy: -87.860 Base-Backbone interact. energy: -0.484 local terms energy: -100.121245 where: bonds (distance) C4'-P energy: -18.429 bonds (distance) P-C4' energy: -18.122 flat angles C4'-P-C4' energy: -20.006 flat angles P-C4'-P energy: -15.911 tors. eta vs tors. theta energy: -27.653 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -292.655390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.655390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.853229 (E_RNA) where: Base-Base interactions energy: -200.752 where: short stacking energy: -88.910 Base-Backbone interact. energy: -0.486 local terms energy: -91.615311 where: bonds (distance) C4'-P energy: -17.210 bonds (distance) P-C4' energy: -16.861 flat angles C4'-P-C4' energy: -18.378 flat angles P-C4'-P energy: -13.909 tors. eta vs tors. theta energy: -25.258 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: 3 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -285.788754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.788754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.042057 (E_RNA) where: Base-Base interactions energy: -194.511 where: short stacking energy: -79.777 Base-Backbone interact. energy: -0.201 local terms energy: -91.329810 where: bonds (distance) C4'-P energy: -17.501 bonds (distance) P-C4' energy: -18.495 flat angles C4'-P-C4' energy: -18.788 flat angles P-C4'-P energy: -12.413 tors. eta vs tors. theta energy: -24.133 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: 51 Temperature: 1.150000 Total energy: -277.057082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.057082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.134685 (E_RNA) where: Base-Base interactions energy: -191.138 where: short stacking energy: -77.690 Base-Backbone interact. energy: -0.062 local terms energy: -85.934314 where: bonds (distance) C4'-P energy: -16.072 bonds (distance) P-C4' energy: -13.338 flat angles C4'-P-C4' energy: -20.293 flat angles P-C4'-P energy: -10.029 tors. eta vs tors. theta energy: -26.202 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: 1 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -283.122201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.122201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.145993 (E_RNA) where: Base-Base interactions energy: -197.746 where: short stacking energy: -82.955 Base-Backbone interact. energy: -0.003 local terms energy: -85.396566 where: bonds (distance) C4'-P energy: -16.535 bonds (distance) P-C4' energy: -16.876 flat angles C4'-P-C4' energy: -17.689 flat angles P-C4'-P energy: -10.912 tors. eta vs tors. theta energy: -23.385 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: 8, replica: 2 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -277.179375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.179375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.418371 (E_RNA) where: Base-Base interactions energy: -187.118 where: short stacking energy: -79.477 Base-Backbone interact. energy: -0.671 local terms energy: -89.629546 where: bonds (distance) C4'-P energy: -17.480 bonds (distance) P-C4' energy: -14.561 flat angles C4'-P-C4' energy: -20.108 flat angles P-C4'-P energy: -10.353 tors. eta vs tors. theta energy: -27.127 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -268.556710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.556710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.316520 (E_RNA) where: Base-Base interactions energy: -190.263 where: short stacking energy: -84.391 Base-Backbone interact. energy: -0.001 local terms energy: -79.052784 where: bonds (distance) C4'-P energy: -6.045 bonds (distance) P-C4' energy: -20.201 flat angles C4'-P-C4' energy: -16.926 flat angles P-C4'-P energy: -9.030 tors. eta vs tors. theta energy: -26.850 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: 10, replica: 10 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -237.053914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.053914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.262265 (E_RNA) where: Base-Base interactions energy: -167.416 where: short stacking energy: -63.874 Base-Backbone interact. energy: -0.145 local terms energy: -70.701395 where: bonds (distance) C4'-P energy: -11.150 bonds (distance) P-C4' energy: -11.286 flat angles C4'-P-C4' energy: -17.989 flat angles P-C4'-P energy: -11.439 tors. eta vs tors. theta energy: -18.838 Dist. restrs. and SS energy: 1.208 (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: 6 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -302.069164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.069164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.139042 (E_RNA) where: Base-Base interactions energy: -209.809 where: short stacking energy: -90.959 Base-Backbone interact. energy: -0.005 local terms energy: -92.325217 where: bonds (distance) C4'-P energy: -17.430 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -20.094 flat angles P-C4'-P energy: -6.118 tors. eta vs tors. theta energy: -28.272 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: 5 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -296.955498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.955498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.981488 (E_RNA) where: Base-Base interactions energy: -209.007 where: short stacking energy: -91.812 Base-Backbone interact. energy: -0.012 local terms energy: -87.962582 where: bonds (distance) C4'-P energy: -14.159 bonds (distance) P-C4' energy: -17.949 flat angles C4'-P-C4' energy: -18.092 flat angles P-C4'-P energy: -13.076 tors. eta vs tors. theta energy: -24.687 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -293.183106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.183106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.355782 (E_RNA) where: Base-Base interactions energy: -192.363 where: short stacking energy: -84.490 Base-Backbone interact. energy: -0.001 local terms energy: -100.992062 where: bonds (distance) C4'-P energy: -19.629 bonds (distance) P-C4' energy: -21.028 flat angles C4'-P-C4' energy: -18.209 flat angles P-C4'-P energy: -15.376 tors. eta vs tors. theta energy: -26.750 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: 4 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -295.115970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.115970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.130000 (E_RNA) where: Base-Base interactions energy: -202.007 where: short stacking energy: -88.499 Base-Backbone interact. energy: -0.226 local terms energy: -92.896296 where: bonds (distance) C4'-P energy: -12.558 bonds (distance) P-C4' energy: -20.130 flat angles C4'-P-C4' energy: -20.830 flat angles P-C4'-P energy: -11.856 tors. eta vs tors. theta energy: -27.523 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -284.919256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.919256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.290883 (E_RNA) where: Base-Base interactions energy: -195.843 where: short stacking energy: -84.818 Base-Backbone interact. energy: -0.060 local terms energy: -89.387938 where: bonds (distance) C4'-P energy: -17.943 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -14.678 flat angles P-C4'-P energy: -13.902 tors. eta vs tors. theta energy: -27.468 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -280.449917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.449917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.628090 (E_RNA) where: Base-Base interactions energy: -197.590 where: short stacking energy: -83.034 Base-Backbone interact. energy: -0.377 local terms energy: -82.661632 where: bonds (distance) C4'-P energy: -17.295 bonds (distance) P-C4' energy: -14.856 flat angles C4'-P-C4' energy: -15.793 flat angles P-C4'-P energy: -9.536 tors. eta vs tors. theta energy: -25.181 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: 2 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -276.530001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.530001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.064031 (E_RNA) where: Base-Base interactions energy: -189.958 where: short stacking energy: -82.397 Base-Backbone interact. energy: -0.004 local terms energy: -87.102081 where: bonds (distance) C4'-P energy: -13.472 bonds (distance) P-C4' energy: -16.498 flat angles C4'-P-C4' energy: -18.059 flat angles P-C4'-P energy: -11.036 tors. eta vs tors. theta energy: -28.037 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -276.273213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.273213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.434995 (E_RNA) where: Base-Base interactions energy: -186.455 where: short stacking energy: -76.990 Base-Backbone interact. energy: -0.226 local terms energy: -89.753226 where: bonds (distance) C4'-P energy: -17.144 bonds (distance) P-C4' energy: -17.993 flat angles C4'-P-C4' energy: -14.578 flat angles P-C4'-P energy: -14.117 tors. eta vs tors. theta energy: -25.922 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -281.036085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.036085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.357889 (E_RNA) where: Base-Base interactions energy: -192.954 where: short stacking energy: -85.933 Base-Backbone interact. energy: -0.156 local terms energy: -89.247006 where: bonds (distance) C4'-P energy: -17.467 bonds (distance) P-C4' energy: -18.330 flat angles C4'-P-C4' energy: -19.556 flat angles P-C4'-P energy: -8.849 tors. eta vs tors. theta energy: -25.045 Dist. restrs. and SS energy: 1.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -244.515827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.515827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.704814 (E_RNA) where: Base-Base interactions energy: -165.483 where: short stacking energy: -70.144 Base-Backbone interact. energy: -0.088 local terms energy: -79.133502 where: bonds (distance) C4'-P energy: -20.228 bonds (distance) P-C4' energy: -9.927 flat angles C4'-P-C4' energy: -18.057 flat angles P-C4'-P energy: -7.225 tors. eta vs tors. theta energy: -23.696 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: 1, replica: 6 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -302.094125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.094125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.199965 (E_RNA) where: Base-Base interactions energy: -201.972 where: short stacking energy: -86.018 Base-Backbone interact. energy: -0.494 local terms energy: -99.734033 where: bonds (distance) C4'-P energy: -19.092 bonds (distance) P-C4' energy: -19.245 flat angles C4'-P-C4' energy: -20.614 flat angles P-C4'-P energy: -15.202 tors. eta vs tors. theta energy: -25.582 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: 9 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -297.983493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.983493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.135866 (E_RNA) where: Base-Base interactions energy: -201.757 where: short stacking energy: -89.042 Base-Backbone interact. energy: -0.096 local terms energy: -96.283145 where: bonds (distance) C4'-P energy: -19.431 bonds (distance) P-C4' energy: -20.091 flat angles C4'-P-C4' energy: -19.092 flat angles P-C4'-P energy: -11.229 tors. eta vs tors. theta energy: -26.440 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: 5 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -303.114037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.114037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.144576 (E_RNA) where: Base-Base interactions energy: -204.701 where: short stacking energy: -82.711 Base-Backbone interact. energy: 2.273 local terms energy: -100.716358 where: bonds (distance) C4'-P energy: -18.713 bonds (distance) P-C4' energy: -18.992 flat angles C4'-P-C4' energy: -21.291 flat angles P-C4'-P energy: -15.037 tors. eta vs tors. theta energy: -26.683 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -291.068363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.068363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.116040 (E_RNA) where: Base-Base interactions energy: -198.058 where: short stacking energy: -84.798 Base-Backbone interact. energy: -0.000 local terms energy: -93.057441 where: bonds (distance) C4'-P energy: -17.225 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -17.279 flat angles P-C4'-P energy: -12.819 tors. eta vs tors. theta energy: -26.879 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -284.852313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.852313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.220549 (E_RNA) where: Base-Base interactions energy: -191.189 where: short stacking energy: -80.103 Base-Backbone interact. energy: -0.056 local terms energy: -93.975183 where: bonds (distance) C4'-P energy: -19.210 bonds (distance) P-C4' energy: -14.964 flat angles C4'-P-C4' energy: -21.500 flat angles P-C4'-P energy: -12.881 tors. eta vs tors. theta energy: -25.420 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: 2 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -287.705621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.705621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.001147 (E_RNA) where: Base-Base interactions energy: -197.786 where: short stacking energy: -86.778 Base-Backbone interact. energy: -0.001 local terms energy: -90.214561 where: bonds (distance) C4'-P energy: -15.083 bonds (distance) P-C4' energy: -17.756 flat angles C4'-P-C4' energy: -20.801 flat angles P-C4'-P energy: -12.126 tors. eta vs tors. theta energy: -24.449 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -280.799319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.799319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.846051 (E_RNA) where: Base-Base interactions energy: -198.243 where: short stacking energy: -83.981 Base-Backbone interact. energy: 0.428 local terms energy: -83.030601 where: bonds (distance) C4'-P energy: -18.557 bonds (distance) P-C4' energy: -15.487 flat angles C4'-P-C4' energy: -19.231 flat angles P-C4'-P energy: -4.836 tors. eta vs tors. theta energy: -24.921 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: 8, replica: 8 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -276.783335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.783335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.829557 (E_RNA) where: Base-Base interactions energy: -181.250 where: short stacking energy: -74.321 Base-Backbone interact. energy: -0.127 local terms energy: -95.452995 where: bonds (distance) C4'-P energy: -20.104 bonds (distance) P-C4' energy: -19.116 flat angles C4'-P-C4' energy: -17.114 flat angles P-C4'-P energy: -10.636 tors. eta vs tors. theta energy: -28.483 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -273.464117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.464117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.752507 (E_RNA) where: Base-Base interactions energy: -196.804 where: short stacking energy: -88.555 Base-Backbone interact. energy: -0.002 local terms energy: -76.945955 where: bonds (distance) C4'-P energy: -12.918 bonds (distance) P-C4' energy: -12.855 flat angles C4'-P-C4' energy: -15.327 flat angles P-C4'-P energy: -7.902 tors. eta vs tors. theta energy: -27.944 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -245.628228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.628228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.933381 (E_RNA) where: Base-Base interactions energy: -172.323 where: short stacking energy: -72.929 Base-Backbone interact. energy: -0.017 local terms energy: -73.593928 where: bonds (distance) C4'-P energy: -8.489 bonds (distance) P-C4' energy: -14.136 flat angles C4'-P-C4' energy: -17.318 flat angles P-C4'-P energy: -11.385 tors. eta vs tors. theta energy: -22.267 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: 1, replica: 9 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -302.778620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.778620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.174746 (E_RNA) where: Base-Base interactions energy: -203.596 where: short stacking energy: -88.659 Base-Backbone interact. energy: -0.003 local terms energy: -99.574796 where: bonds (distance) C4'-P energy: -19.111 bonds (distance) P-C4' energy: -17.671 flat angles C4'-P-C4' energy: -22.203 flat angles P-C4'-P energy: -12.416 tors. eta vs tors. theta energy: -28.174 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -301.706824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.706824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.934093 (E_RNA) where: Base-Base interactions energy: -209.435 where: short stacking energy: -91.812 Base-Backbone interact. energy: -0.004 local terms energy: -92.494795 where: bonds (distance) C4'-P energy: -20.208 bonds (distance) P-C4' energy: -17.282 flat angles C4'-P-C4' energy: -19.089 flat angles P-C4'-P energy: -10.514 tors. eta vs tors. theta energy: -25.403 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -289.539195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.539195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.691950 (E_RNA) where: Base-Base interactions energy: -197.304 where: short stacking energy: -84.365 Base-Backbone interact. energy: -0.164 local terms energy: -92.224046 where: bonds (distance) C4'-P energy: -14.967 bonds (distance) P-C4' energy: -19.741 flat angles C4'-P-C4' energy: -18.023 flat angles P-C4'-P energy: -13.339 tors. eta vs tors. theta energy: -26.154 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: 7 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -286.653922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.653922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.981293 (E_RNA) where: Base-Base interactions energy: -200.341 where: short stacking energy: -89.049 Base-Backbone interact. energy: -0.278 local terms energy: -86.362405 where: bonds (distance) C4'-P energy: -15.290 bonds (distance) P-C4' energy: -14.647 flat angles C4'-P-C4' energy: -16.603 flat angles P-C4'-P energy: -10.583 tors. eta vs tors. theta energy: -29.239 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -292.205963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.205963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.434620 (E_RNA) where: Base-Base interactions energy: -195.000 where: short stacking energy: -85.602 Base-Backbone interact. energy: -0.379 local terms energy: -97.056244 where: bonds (distance) C4'-P energy: -17.269 bonds (distance) P-C4' energy: -19.922 flat angles C4'-P-C4' energy: -21.658 flat angles P-C4'-P energy: -10.080 tors. eta vs tors. theta energy: -28.128 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -290.257796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.257796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.351156 (E_RNA) where: Base-Base interactions energy: -202.099 where: short stacking energy: -87.246 Base-Backbone interact. energy: -0.240 local terms energy: -88.012513 where: bonds (distance) C4'-P energy: -17.633 bonds (distance) P-C4' energy: -17.656 flat angles C4'-P-C4' energy: -14.831 flat angles P-C4'-P energy: -12.575 tors. eta vs tors. theta energy: -25.318 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: 7, replica: 8 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -279.558179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.558179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.674365 (E_RNA) where: Base-Base interactions energy: -192.020 where: short stacking energy: -80.652 Base-Backbone interact. energy: 0.557 local terms energy: -88.211994 where: bonds (distance) C4'-P energy: -19.509 bonds (distance) P-C4' energy: -18.753 flat angles C4'-P-C4' energy: -17.451 flat angles P-C4'-P energy: -7.619 tors. eta vs tors. theta energy: -24.879 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -276.066125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.066125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.516134 (E_RNA) where: Base-Base interactions energy: -179.918 where: short stacking energy: -81.042 Base-Backbone interact. energy: -0.004 local terms energy: -96.593566 where: bonds (distance) C4'-P energy: -17.169 bonds (distance) P-C4' energy: -19.821 flat angles C4'-P-C4' energy: -19.643 flat angles P-C4'-P energy: -14.917 tors. eta vs tors. theta energy: -25.044 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -272.556078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.556078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.386966 (E_RNA) where: Base-Base interactions energy: -181.469 where: short stacking energy: -72.607 Base-Backbone interact. energy: -0.549 local terms energy: -91.368659 where: bonds (distance) C4'-P energy: -18.681 bonds (distance) P-C4' energy: -18.766 flat angles C4'-P-C4' energy: -19.100 flat angles P-C4'-P energy: -11.266 tors. eta vs tors. theta energy: -23.556 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -257.859379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.859379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.322142 (E_RNA) where: Base-Base interactions energy: -181.811 where: short stacking energy: -78.099 Base-Backbone interact. energy: -0.578 local terms energy: -75.933236 where: bonds (distance) C4'-P energy: -9.467 bonds (distance) P-C4' energy: -16.104 flat angles C4'-P-C4' energy: -16.518 flat angles P-C4'-P energy: -8.886 tors. eta vs tors. theta energy: -24.959 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: 1, replica: 9 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -294.445464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.445464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.592376 (E_RNA) where: Base-Base interactions energy: -199.228 where: short stacking energy: -87.600 Base-Backbone interact. energy: -0.097 local terms energy: -95.267596 where: bonds (distance) C4'-P energy: -19.198 bonds (distance) P-C4' energy: -16.898 flat angles C4'-P-C4' energy: -19.954 flat angles P-C4'-P energy: -12.864 tors. eta vs tors. theta energy: -26.354 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: 5 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -306.084953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.084953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.146772 (E_RNA) where: Base-Base interactions energy: -213.100 where: short stacking energy: -97.045 Base-Backbone interact. energy: 0.492 local terms energy: -93.538449 where: bonds (distance) C4'-P energy: -16.371 bonds (distance) P-C4' energy: -15.722 flat angles C4'-P-C4' energy: -19.817 flat angles P-C4'-P energy: -15.692 tors. eta vs tors. theta energy: -25.936 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: 6 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -293.624287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.624287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.753786 (E_RNA) where: Base-Base interactions energy: -204.300 where: short stacking energy: -90.093 Base-Backbone interact. energy: 1.129 local terms energy: -90.582957 where: bonds (distance) C4'-P energy: -18.738 bonds (distance) P-C4' energy: -16.665 flat angles C4'-P-C4' energy: -15.536 flat angles P-C4'-P energy: -12.739 tors. eta vs tors. theta energy: -26.905 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: 2 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -284.093638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.093638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.227119 (E_RNA) where: Base-Base interactions energy: -197.166 where: short stacking energy: -85.814 Base-Backbone interact. energy: -0.103 local terms energy: -86.958782 where: bonds (distance) C4'-P energy: -13.561 bonds (distance) P-C4' energy: -19.185 flat angles C4'-P-C4' energy: -19.132 flat angles P-C4'-P energy: -10.296 tors. eta vs tors. theta energy: -24.785 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -284.271272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.271272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.657980 (E_RNA) where: Base-Base interactions energy: -189.910 where: short stacking energy: -81.628 Base-Backbone interact. energy: -0.003 local terms energy: -94.745338 where: bonds (distance) C4'-P energy: -19.069 bonds (distance) P-C4' energy: -17.527 flat angles C4'-P-C4' energy: -17.862 flat angles P-C4'-P energy: -12.942 tors. eta vs tors. theta energy: -27.345 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: 6, replica: 4 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -282.451297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.451297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.572735 (E_RNA) where: Base-Base interactions energy: -195.676 where: short stacking energy: -78.947 Base-Backbone interact. energy: 0.413 local terms energy: -87.309750 where: bonds (distance) C4'-P energy: -22.505 bonds (distance) P-C4' energy: -17.339 flat angles C4'-P-C4' energy: -16.459 flat angles P-C4'-P energy: -4.956 tors. eta vs tors. theta energy: -26.050 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: 7, replica: 8 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -276.042327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.042327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.207178 (E_RNA) where: Base-Base interactions energy: -193.160 where: short stacking energy: -86.714 Base-Backbone interact. energy: -0.113 local terms energy: -82.933483 where: bonds (distance) C4'-P energy: -18.416 bonds (distance) P-C4' energy: -12.754 flat angles C4'-P-C4' energy: -15.672 flat angles P-C4'-P energy: -9.182 tors. eta vs tors. theta energy: -26.910 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: 10 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -271.345840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.345840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.769181 (E_RNA) where: Base-Base interactions energy: -189.960 where: short stacking energy: -84.036 Base-Backbone interact. energy: -0.012 local terms energy: -81.796891 where: bonds (distance) C4'-P energy: -12.433 bonds (distance) P-C4' energy: -16.496 flat angles C4'-P-C4' energy: -19.626 flat angles P-C4'-P energy: -7.363 tors. eta vs tors. theta energy: -25.879 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -265.563771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.563771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.674191 (E_RNA) where: Base-Base interactions energy: -182.771 where: short stacking energy: -74.153 Base-Backbone interact. energy: -0.001 local terms energy: -82.902527 where: bonds (distance) C4'-P energy: -12.173 bonds (distance) P-C4' energy: -15.196 flat angles C4'-P-C4' energy: -16.645 flat angles P-C4'-P energy: -13.358 tors. eta vs tors. theta energy: -25.531 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: 1 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -270.894076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.894076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.256652 (E_RNA) where: Base-Base interactions energy: -187.598 where: short stacking energy: -83.056 Base-Backbone interact. energy: -0.022 local terms energy: -83.636560 where: bonds (distance) C4'-P energy: -12.736 bonds (distance) P-C4' energy: -19.929 flat angles C4'-P-C4' energy: -14.146 flat angles P-C4'-P energy: -12.697 tors. eta vs tors. theta energy: -24.128 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: 1, replica: 5 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -300.784953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.784953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.226519 (E_RNA) where: Base-Base interactions energy: -207.270 where: short stacking energy: -91.519 Base-Backbone interact. energy: -0.097 local terms energy: -93.859426 where: bonds (distance) C4'-P energy: -13.724 bonds (distance) P-C4' energy: -18.828 flat angles C4'-P-C4' energy: -18.632 flat angles P-C4'-P energy: -15.212 tors. eta vs tors. theta energy: -27.464 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -297.223566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.223566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.313766 (E_RNA) where: Base-Base interactions energy: -201.850 where: short stacking energy: -90.080 Base-Backbone interact. energy: -0.042 local terms energy: -95.421263 where: bonds (distance) C4'-P energy: -17.483 bonds (distance) P-C4' energy: -16.741 flat angles C4'-P-C4' energy: -20.555 flat angles P-C4'-P energy: -12.943 tors. eta vs tors. theta energy: -27.699 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: 56 Temperature: 1.000000 Total energy: -293.394535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.394535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.581527 (E_RNA) where: Base-Base interactions energy: -197.827 where: short stacking energy: -83.938 Base-Backbone interact. energy: -0.004 local terms energy: -95.750931 where: bonds (distance) C4'-P energy: -18.710 bonds (distance) P-C4' energy: -20.095 flat angles C4'-P-C4' energy: -20.549 flat angles P-C4'-P energy: -13.167 tors. eta vs tors. theta energy: -23.231 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: 2 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -289.541364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.541364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.643667 (E_RNA) where: Base-Base interactions energy: -204.827 where: short stacking energy: -87.700 Base-Backbone interact. energy: -0.093 local terms energy: -84.722878 where: bonds (distance) C4'-P energy: -19.463 bonds (distance) P-C4' energy: -16.514 flat angles C4'-P-C4' energy: -16.433 flat angles P-C4'-P energy: -6.576 tors. eta vs tors. theta energy: -25.738 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -289.380193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.380193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.491159 (E_RNA) where: Base-Base interactions energy: -203.623 where: short stacking energy: -88.691 Base-Backbone interact. energy: -0.122 local terms energy: -85.746367 where: bonds (distance) C4'-P energy: -15.166 bonds (distance) P-C4' energy: -13.866 flat angles C4'-P-C4' energy: -18.806 flat angles P-C4'-P energy: -10.925 tors. eta vs tors. theta energy: -26.983 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: 7 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -284.711228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.711228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.966015 (E_RNA) where: Base-Base interactions energy: -188.336 where: short stacking energy: -81.705 Base-Backbone interact. energy: -0.066 local terms energy: -96.564244 where: bonds (distance) C4'-P energy: -19.143 bonds (distance) P-C4' energy: -18.620 flat angles C4'-P-C4' energy: -18.970 flat angles P-C4'-P energy: -15.470 tors. eta vs tors. theta energy: -24.362 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -279.691748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.691748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.832417 (E_RNA) where: Base-Base interactions energy: -192.525 where: short stacking energy: -80.666 Base-Backbone interact. energy: -0.002 local terms energy: -87.305128 where: bonds (distance) C4'-P energy: -19.493 bonds (distance) P-C4' energy: -17.287 flat angles C4'-P-C4' energy: -16.091 flat angles P-C4'-P energy: -7.347 tors. eta vs tors. theta energy: -27.087 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -272.772254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.772254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.276213 (E_RNA) where: Base-Base interactions energy: -196.107 where: short stacking energy: -79.620 Base-Backbone interact. energy: -0.007 local terms energy: -77.162250 where: bonds (distance) C4'-P energy: -11.750 bonds (distance) P-C4' energy: -11.466 flat angles C4'-P-C4' energy: -18.955 flat angles P-C4'-P energy: -9.423 tors. eta vs tors. theta energy: -25.568 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -275.034062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.034062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.450470 (E_RNA) where: Base-Base interactions energy: -183.371 where: short stacking energy: -73.499 Base-Backbone interact. energy: -0.104 local terms energy: -91.975314 where: bonds (distance) C4'-P energy: -14.926 bonds (distance) P-C4' energy: -20.912 flat angles C4'-P-C4' energy: -14.231 flat angles P-C4'-P energy: -15.060 tors. eta vs tors. theta energy: -26.847 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -263.593957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.593957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.597570 (E_RNA) where: Base-Base interactions energy: -182.159 where: short stacking energy: -78.445 Base-Backbone interact. energy: 0.311 local terms energy: -81.749138 where: bonds (distance) C4'-P energy: -15.311 bonds (distance) P-C4' energy: -16.133 flat angles C4'-P-C4' energy: -16.388 flat angles P-C4'-P energy: -8.918 tors. eta vs tors. theta energy: -25.000 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -303.934441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.934441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.119343 (E_RNA) where: Base-Base interactions energy: -206.952 where: short stacking energy: -93.359 Base-Backbone interact. energy: -0.381 local terms energy: -96.786944 where: bonds (distance) C4'-P energy: -18.746 bonds (distance) P-C4' energy: -18.025 flat angles C4'-P-C4' energy: -22.021 flat angles P-C4'-P energy: -9.920 tors. eta vs tors. theta energy: -28.076 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -298.842757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.842757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.868246 (E_RNA) where: Base-Base interactions energy: -203.030 where: short stacking energy: -86.624 Base-Backbone interact. energy: 0.660 local terms energy: -96.497654 where: bonds (distance) C4'-P energy: -19.771 bonds (distance) P-C4' energy: -18.410 flat angles C4'-P-C4' energy: -17.775 flat angles P-C4'-P energy: -14.122 tors. eta vs tors. theta energy: -26.420 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: 6 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -287.443112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.443112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.443112 (E_RNA) where: Base-Base interactions energy: -203.553 where: short stacking energy: -85.823 Base-Backbone interact. energy: -0.001 local terms energy: -83.889556 where: bonds (distance) C4'-P energy: -17.280 bonds (distance) P-C4' energy: -14.367 flat angles C4'-P-C4' energy: -15.755 flat angles P-C4'-P energy: -9.551 tors. eta vs tors. theta energy: -26.936 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: 4 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -293.657403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.657403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.717132 (E_RNA) where: Base-Base interactions energy: -198.712 where: short stacking energy: -85.063 Base-Backbone interact. energy: -0.442 local terms energy: -94.563245 where: bonds (distance) C4'-P energy: -17.033 bonds (distance) P-C4' energy: -19.077 flat angles C4'-P-C4' energy: -20.534 flat angles P-C4'-P energy: -11.369 tors. eta vs tors. theta energy: -26.551 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -281.845895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.845895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.979964 (E_RNA) where: Base-Base interactions energy: -197.487 where: short stacking energy: -82.844 Base-Backbone interact. energy: -0.002 local terms energy: -84.491157 where: bonds (distance) C4'-P energy: -14.393 bonds (distance) P-C4' energy: -21.575 flat angles C4'-P-C4' energy: -14.197 flat angles P-C4'-P energy: -9.073 tors. eta vs tors. theta energy: -25.253 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -275.608261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.608261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.969371 (E_RNA) where: Base-Base interactions energy: -195.443 where: short stacking energy: -83.911 Base-Backbone interact. energy: -0.044 local terms energy: -80.482368 where: bonds (distance) C4'-P energy: -8.566 bonds (distance) P-C4' energy: -16.340 flat angles C4'-P-C4' energy: -18.302 flat angles P-C4'-P energy: -10.636 tors. eta vs tors. theta energy: -26.640 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: 7 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -273.210008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.210008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.329012 (E_RNA) where: Base-Base interactions energy: -194.700 where: short stacking energy: -79.037 Base-Backbone interact. energy: -0.608 local terms energy: -78.021551 where: bonds (distance) C4'-P energy: -15.402 bonds (distance) P-C4' energy: -7.852 flat angles C4'-P-C4' energy: -19.032 flat angles P-C4'-P energy: -13.475 tors. eta vs tors. theta energy: -22.261 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -270.552652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.552652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.696822 (E_RNA) where: Base-Base interactions energy: -187.167 where: short stacking energy: -76.313 Base-Backbone interact. energy: -0.007 local terms energy: -83.522933 where: bonds (distance) C4'-P energy: -13.604 bonds (distance) P-C4' energy: -16.538 flat angles C4'-P-C4' energy: -18.344 flat angles P-C4'-P energy: -12.076 tors. eta vs tors. theta energy: -22.961 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: 1 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -271.658357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.658357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.713581 (E_RNA) where: Base-Base interactions energy: -181.899 where: short stacking energy: -80.014 Base-Backbone interact. energy: -0.700 local terms energy: -89.115049 where: bonds (distance) C4'-P energy: -16.946 bonds (distance) P-C4' energy: -15.391 flat angles C4'-P-C4' energy: -17.668 flat angles P-C4'-P energy: -11.866 tors. eta vs tors. theta energy: -27.243 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: 10, replica: 3 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -231.901009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.901009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.532006 (E_RNA) where: Base-Base interactions energy: -160.993 where: short stacking energy: -63.080 Base-Backbone interact. energy: -0.030 local terms energy: -71.508594 where: bonds (distance) C4'-P energy: -9.374 bonds (distance) P-C4' energy: -18.207 flat angles C4'-P-C4' energy: -13.292 flat angles P-C4'-P energy: -10.960 tors. eta vs tors. theta energy: -19.676 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -296.421969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.421969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.614626 (E_RNA) where: Base-Base interactions energy: -205.505 where: short stacking energy: -87.566 Base-Backbone interact. energy: -0.001 local terms energy: -91.108288 where: bonds (distance) C4'-P energy: -13.166 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -19.758 flat angles P-C4'-P energy: -12.774 tors. eta vs tors. theta energy: -27.024 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -301.058401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.058401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.069090 (E_RNA) where: Base-Base interactions energy: -203.498 where: short stacking energy: -87.538 Base-Backbone interact. energy: -0.002 local terms energy: -97.569435 where: bonds (distance) C4'-P energy: -15.025 bonds (distance) P-C4' energy: -20.520 flat angles C4'-P-C4' energy: -20.522 flat angles P-C4'-P energy: -13.338 tors. eta vs tors. theta energy: -28.165 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: 4 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -297.070350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.070350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.207495 (E_RNA) where: Base-Base interactions energy: -200.950 where: short stacking energy: -85.729 Base-Backbone interact. energy: -0.063 local terms energy: -96.194075 where: bonds (distance) C4'-P energy: -16.760 bonds (distance) P-C4' energy: -18.920 flat angles C4'-P-C4' energy: -19.681 flat angles P-C4'-P energy: -14.302 tors. eta vs tors. theta energy: -26.531 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: 6 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -295.997471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.997471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.260667 (E_RNA) where: Base-Base interactions energy: -203.614 where: short stacking energy: -88.634 Base-Backbone interact. energy: -0.060 local terms energy: -92.587024 where: bonds (distance) C4'-P energy: -19.940 bonds (distance) P-C4' energy: -18.088 flat angles C4'-P-C4' energy: -19.628 flat angles P-C4'-P energy: -7.698 tors. eta vs tors. theta energy: -27.232 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -289.993008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.993008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.165433 (E_RNA) where: Base-Base interactions energy: -198.801 where: short stacking energy: -87.844 Base-Backbone interact. energy: -0.101 local terms energy: -91.263740 where: bonds (distance) C4'-P energy: -12.927 bonds (distance) P-C4' energy: -17.756 flat angles C4'-P-C4' energy: -20.738 flat angles P-C4'-P energy: -11.247 tors. eta vs tors. theta energy: -28.596 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: 2 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -284.268657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.268657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.268657 (E_RNA) where: Base-Base interactions energy: -205.281 where: short stacking energy: -87.001 Base-Backbone interact. energy: -0.004 local terms energy: -78.982848 where: bonds (distance) C4'-P energy: -12.806 bonds (distance) P-C4' energy: -13.874 flat angles C4'-P-C4' energy: -18.946 flat angles P-C4'-P energy: -10.908 tors. eta vs tors. theta energy: -22.449 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: 7, replica: 8 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -277.145765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.145765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.370467 (E_RNA) where: Base-Base interactions energy: -190.075 where: short stacking energy: -85.773 Base-Backbone interact. energy: -0.091 local terms energy: -87.204280 where: bonds (distance) C4'-P energy: -19.397 bonds (distance) P-C4' energy: -11.856 flat angles C4'-P-C4' energy: -19.142 flat angles P-C4'-P energy: -10.001 tors. eta vs tors. theta energy: -26.808 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -273.311625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.311625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.398269 (E_RNA) where: Base-Base interactions energy: -186.239 where: short stacking energy: -75.836 Base-Backbone interact. energy: -0.414 local terms energy: -86.746029 where: bonds (distance) C4'-P energy: -15.715 bonds (distance) P-C4' energy: -18.738 flat angles C4'-P-C4' energy: -15.770 flat angles P-C4'-P energy: -12.268 tors. eta vs tors. theta energy: -24.255 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: 9, replica: 3 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -266.251472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.251472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.472194 (E_RNA) where: Base-Base interactions energy: -186.178 where: short stacking energy: -83.570 Base-Backbone interact. energy: -0.004 local terms energy: -80.289863 where: bonds (distance) C4'-P energy: -8.998 bonds (distance) P-C4' energy: -11.567 flat angles C4'-P-C4' energy: -20.772 flat angles P-C4'-P energy: -13.730 tors. eta vs tors. theta energy: -25.222 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: 10, replica: 1 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -267.060512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.060512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.599059 (E_RNA) where: Base-Base interactions energy: -182.915 where: short stacking energy: -72.109 Base-Backbone interact. energy: -0.002 local terms energy: -84.682021 where: bonds (distance) C4'-P energy: -16.462 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -17.834 flat angles P-C4'-P energy: -9.277 tors. eta vs tors. theta energy: -25.946 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -304.706525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.706525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.737936 (E_RNA) where: Base-Base interactions energy: -212.158 where: short stacking energy: -94.170 Base-Backbone interact. energy: -0.001 local terms energy: -92.578685 where: bonds (distance) C4'-P energy: -16.532 bonds (distance) P-C4' energy: -17.141 flat angles C4'-P-C4' energy: -21.222 flat angles P-C4'-P energy: -11.976 tors. eta vs tors. theta energy: -25.708 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -305.992393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.992393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.999181 (E_RNA) where: Base-Base interactions energy: -212.821 where: short stacking energy: -95.173 Base-Backbone interact. energy: -0.586 local terms energy: -92.591983 where: bonds (distance) C4'-P energy: -15.307 bonds (distance) P-C4' energy: -18.337 flat angles C4'-P-C4' energy: -19.301 flat angles P-C4'-P energy: -13.132 tors. eta vs tors. theta energy: -26.515 Dist. restrs. and SS energy: 0.007 (S_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: 59 Temperature: 1.000000 Total energy: -298.093704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.093704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.184473 (E_RNA) where: Base-Base interactions energy: -210.916 where: short stacking energy: -89.405 Base-Backbone interact. energy: -0.316 local terms energy: -86.952706 where: bonds (distance) C4'-P energy: -9.432 bonds (distance) P-C4' energy: -17.529 flat angles C4'-P-C4' energy: -20.711 flat angles P-C4'-P energy: -11.893 tors. eta vs tors. theta energy: -27.388 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -286.903303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.903303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.944612 (E_RNA) where: Base-Base interactions energy: -200.454 where: short stacking energy: -87.861 Base-Backbone interact. energy: -0.002 local terms energy: -86.488795 where: bonds (distance) C4'-P energy: -16.026 bonds (distance) P-C4' energy: -13.886 flat angles C4'-P-C4' energy: -19.922 flat angles P-C4'-P energy: -11.929 tors. eta vs tors. theta energy: -24.726 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -286.791588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.791588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.978916 (E_RNA) where: Base-Base interactions energy: -201.845 where: short stacking energy: -90.152 Base-Backbone interact. energy: -0.002 local terms energy: -85.131678 where: bonds (distance) C4'-P energy: -11.516 bonds (distance) P-C4' energy: -19.567 flat angles C4'-P-C4' energy: -18.898 flat angles P-C4'-P energy: -8.023 tors. eta vs tors. theta energy: -27.128 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -292.207573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.207573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.957807 (E_RNA) where: Base-Base interactions energy: -207.271 where: short stacking energy: -81.429 Base-Backbone interact. energy: -0.214 local terms energy: -85.473475 where: bonds (distance) C4'-P energy: -12.906 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -15.682 flat angles P-C4'-P energy: -12.363 tors. eta vs tors. theta energy: -24.827 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: 2 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -275.230619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.230619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.425785 (E_RNA) where: Base-Base interactions energy: -189.507 where: short stacking energy: -80.375 Base-Backbone interact. energy: -0.110 local terms energy: -85.808593 where: bonds (distance) C4'-P energy: -14.275 bonds (distance) P-C4' energy: -15.549 flat angles C4'-P-C4' energy: -18.819 flat angles P-C4'-P energy: -10.569 tors. eta vs tors. theta energy: -26.596 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: 7 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -273.241971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.241971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.328591 (E_RNA) where: Base-Base interactions energy: -187.253 where: short stacking energy: -74.722 Base-Backbone interact. energy: -0.940 local terms energy: -85.134852 where: bonds (distance) C4'-P energy: -16.690 bonds (distance) P-C4' energy: -18.527 flat angles C4'-P-C4' energy: -17.141 flat angles P-C4'-P energy: -9.588 tors. eta vs tors. theta energy: -23.190 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: 9, replica: 3 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -262.476938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.476938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.872529 (E_RNA) where: Base-Base interactions energy: -174.999 where: short stacking energy: -71.386 Base-Backbone interact. energy: -0.053 local terms energy: -87.820656 where: bonds (distance) C4'-P energy: -17.816 bonds (distance) P-C4' energy: -17.382 flat angles C4'-P-C4' energy: -17.822 flat angles P-C4'-P energy: -11.342 tors. eta vs tors. theta energy: -23.458 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -258.098760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.098760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.506370 (E_RNA) where: Base-Base interactions energy: -175.157 where: short stacking energy: -72.470 Base-Backbone interact. energy: -0.726 local terms energy: -82.623713 where: bonds (distance) C4'-P energy: -15.347 bonds (distance) P-C4' energy: -20.194 flat angles C4'-P-C4' energy: -17.673 flat angles P-C4'-P energy: -6.979 tors. eta vs tors. theta energy: -22.431 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -299.098179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.098179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.216823 (E_RNA) where: Base-Base interactions energy: -206.493 where: short stacking energy: -90.052 Base-Backbone interact. energy: -0.347 local terms energy: -92.376406 where: bonds (distance) C4'-P energy: -19.765 bonds (distance) P-C4' energy: -18.523 flat angles C4'-P-C4' energy: -18.256 flat angles P-C4'-P energy: -9.650 tors. eta vs tors. theta energy: -26.182 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -302.831340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.831340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.920333 (E_RNA) where: Base-Base interactions energy: -211.853 where: short stacking energy: -88.371 Base-Backbone interact. energy: -0.044 local terms energy: -91.023201 where: bonds (distance) C4'-P energy: -16.817 bonds (distance) P-C4' energy: -17.800 flat angles C4'-P-C4' energy: -18.951 flat angles P-C4'-P energy: -10.521 tors. eta vs tors. theta energy: -26.934 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -289.334928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.334928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.520536 (E_RNA) where: Base-Base interactions energy: -203.252 where: short stacking energy: -83.039 Base-Backbone interact. energy: -0.315 local terms energy: -85.953731 where: bonds (distance) C4'-P energy: -13.270 bonds (distance) P-C4' energy: -15.359 flat angles C4'-P-C4' energy: -17.937 flat angles P-C4'-P energy: -12.399 tors. eta vs tors. theta energy: -26.989 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -293.227370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.227370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.346511 (E_RNA) where: Base-Base interactions energy: -201.523 where: short stacking energy: -87.809 Base-Backbone interact. energy: -0.075 local terms energy: -91.748410 where: bonds (distance) C4'-P energy: -15.552 bonds (distance) P-C4' energy: -17.425 flat angles C4'-P-C4' energy: -18.482 flat angles P-C4'-P energy: -12.439 tors. eta vs tors. theta energy: -27.850 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -296.208079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.208079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.338176 (E_RNA) where: Base-Base interactions energy: -205.507 where: short stacking energy: -95.700 Base-Backbone interact. energy: -0.071 local terms energy: -90.759898 where: bonds (distance) C4'-P energy: -17.489 bonds (distance) P-C4' energy: -13.977 flat angles C4'-P-C4' energy: -19.227 flat angles P-C4'-P energy: -13.941 tors. eta vs tors. theta energy: -26.125 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: 6 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -282.548032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.548032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.565141 (E_RNA) where: Base-Base interactions energy: -205.835 where: short stacking energy: -84.732 Base-Backbone interact. energy: -0.098 local terms energy: -76.631376 where: bonds (distance) C4'-P energy: -7.987 bonds (distance) P-C4' energy: -13.666 flat angles C4'-P-C4' energy: -18.222 flat angles P-C4'-P energy: -15.728 tors. eta vs tors. theta energy: -21.029 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -278.694889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.694889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.885738 (E_RNA) where: Base-Base interactions energy: -192.297 where: short stacking energy: -78.186 Base-Backbone interact. energy: 0.699 local terms energy: -87.287816 where: bonds (distance) C4'-P energy: -11.373 bonds (distance) P-C4' energy: -20.832 flat angles C4'-P-C4' energy: -17.314 flat angles P-C4'-P energy: -15.364 tors. eta vs tors. theta energy: -22.405 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -275.573488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.573488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.690823 (E_RNA) where: Base-Base interactions energy: -188.201 where: short stacking energy: -79.206 Base-Backbone interact. energy: -0.049 local terms energy: -87.441713 where: bonds (distance) C4'-P energy: -15.181 bonds (distance) P-C4' energy: -14.875 flat angles C4'-P-C4' energy: -19.998 flat angles P-C4'-P energy: -11.304 tors. eta vs tors. theta energy: -26.083 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: 9, replica: 3 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -270.581327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.581327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.598530 (E_RNA) where: Base-Base interactions energy: -186.417 where: short stacking energy: -81.883 Base-Backbone interact. energy: -0.003 local terms energy: -84.179326 where: bonds (distance) C4'-P energy: -13.485 bonds (distance) P-C4' energy: -18.922 flat angles C4'-P-C4' energy: -12.611 flat angles P-C4'-P energy: -12.044 tors. eta vs tors. theta energy: -27.117 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: 10, replica: 1 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -227.624681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.624681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.680414 (E_RNA) where: Base-Base interactions energy: -159.794 where: short stacking energy: -56.990 Base-Backbone interact. energy: -0.055 local terms energy: -67.831454 where: bonds (distance) C4'-P energy: -9.929 bonds (distance) P-C4' energy: -15.682 flat angles C4'-P-C4' energy: -14.367 flat angles P-C4'-P energy: -7.942 tors. eta vs tors. theta energy: -19.912 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: 1, replica: 4 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -304.907415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.907415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.023196 (E_RNA) where: Base-Base interactions energy: -208.517 where: short stacking energy: -92.443 Base-Backbone interact. energy: -0.014 local terms energy: -96.491756 where: bonds (distance) C4'-P energy: -17.500 bonds (distance) P-C4' energy: -18.070 flat angles C4'-P-C4' energy: -20.267 flat angles P-C4'-P energy: -13.121 tors. eta vs tors. theta energy: -27.534 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: 5 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -297.661101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.661101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.742704 (E_RNA) where: Base-Base interactions energy: -201.654 where: short stacking energy: -87.944 Base-Backbone interact. energy: -0.396 local terms energy: -95.693264 where: bonds (distance) C4'-P energy: -12.334 bonds (distance) P-C4' energy: -20.839 flat angles C4'-P-C4' energy: -20.276 flat angles P-C4'-P energy: -13.053 tors. eta vs tors. theta energy: -29.191 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: 61 Temperature: 1.000000 Total energy: -294.249403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.249403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.778310 (E_RNA) where: Base-Base interactions energy: -200.262 where: short stacking energy: -90.418 Base-Backbone interact. energy: -0.002 local terms energy: -94.513987 where: bonds (distance) C4'-P energy: -16.006 bonds (distance) P-C4' energy: -15.218 flat angles C4'-P-C4' energy: -21.683 flat angles P-C4'-P energy: -12.160 tors. eta vs tors. theta energy: -29.447 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: 4, replica: 8 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -291.115615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.115615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.379644 (E_RNA) where: Base-Base interactions energy: -202.211 where: short stacking energy: -88.318 Base-Backbone interact. energy: -0.282 local terms energy: -88.886258 where: bonds (distance) C4'-P energy: -19.153 bonds (distance) P-C4' energy: -16.728 flat angles C4'-P-C4' energy: -17.285 flat angles P-C4'-P energy: -11.161 tors. eta vs tors. theta energy: -24.559 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -288.177525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.177525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.327300 (E_RNA) where: Base-Base interactions energy: -197.802 where: short stacking energy: -84.699 Base-Backbone interact. energy: -0.000 local terms energy: -90.524681 where: bonds (distance) C4'-P energy: -18.647 bonds (distance) P-C4' energy: -17.977 flat angles C4'-P-C4' energy: -20.211 flat angles P-C4'-P energy: -7.194 tors. eta vs tors. theta energy: -26.496 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: 7 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -286.176536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.176536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.318520 (E_RNA) where: Base-Base interactions energy: -201.023 where: short stacking energy: -90.345 Base-Backbone interact. energy: -0.023 local terms energy: -85.272749 where: bonds (distance) C4'-P energy: -16.014 bonds (distance) P-C4' energy: -11.620 flat angles C4'-P-C4' energy: -19.848 flat angles P-C4'-P energy: -10.357 tors. eta vs tors. theta energy: -27.433 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: 7, replica: 6 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -277.572835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.572835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.700336 (E_RNA) where: Base-Base interactions energy: -194.501 where: short stacking energy: -82.677 Base-Backbone interact. energy: -0.406 local terms energy: -82.793480 where: bonds (distance) C4'-P energy: -9.601 bonds (distance) P-C4' energy: -17.456 flat angles C4'-P-C4' energy: -19.112 flat angles P-C4'-P energy: -10.567 tors. eta vs tors. theta energy: -26.058 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: 3 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -276.066141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.066141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.233484 (E_RNA) where: Base-Base interactions energy: -186.253 where: short stacking energy: -82.663 Base-Backbone interact. energy: 0.685 local terms energy: -90.664734 where: bonds (distance) C4'-P energy: -17.041 bonds (distance) P-C4' energy: -17.041 flat angles C4'-P-C4' energy: -19.279 flat angles P-C4'-P energy: -12.243 tors. eta vs tors. theta energy: -25.061 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -265.069786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.069786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.185811 (E_RNA) where: Base-Base interactions energy: -189.231 where: short stacking energy: -76.627 Base-Backbone interact. energy: 2.372 local terms energy: -78.326871 where: bonds (distance) C4'-P energy: -12.893 bonds (distance) P-C4' energy: -19.528 flat angles C4'-P-C4' energy: -15.991 flat angles P-C4'-P energy: -4.632 tors. eta vs tors. theta energy: -25.283 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: 1 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -227.433916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.433916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.827017 (E_RNA) where: Base-Base interactions energy: -149.309 where: short stacking energy: -61.667 Base-Backbone interact. energy: -0.257 local terms energy: -78.260786 where: bonds (distance) C4'-P energy: -14.756 bonds (distance) P-C4' energy: -14.138 flat angles C4'-P-C4' energy: -18.338 flat angles P-C4'-P energy: -8.975 tors. eta vs tors. theta energy: -22.053 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -304.853147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.853147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.961436 (E_RNA) where: Base-Base interactions energy: -205.544 where: short stacking energy: -90.127 Base-Backbone interact. energy: -0.003 local terms energy: -99.414017 where: bonds (distance) C4'-P energy: -19.381 bonds (distance) P-C4' energy: -17.999 flat angles C4'-P-C4' energy: -21.363 flat angles P-C4'-P energy: -14.193 tors. eta vs tors. theta energy: -26.478 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -294.643824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.643824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.848025 (E_RNA) where: Base-Base interactions energy: -206.755 where: short stacking energy: -91.458 Base-Backbone interact. energy: -0.064 local terms energy: -88.028694 where: bonds (distance) C4'-P energy: -18.131 bonds (distance) P-C4' energy: -14.846 flat angles C4'-P-C4' energy: -19.177 flat angles P-C4'-P energy: -9.427 tors. eta vs tors. theta energy: -26.448 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -298.484783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.484783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.634094 (E_RNA) where: Base-Base interactions energy: -204.118 where: short stacking energy: -86.976 Base-Backbone interact. energy: -0.056 local terms energy: -94.459916 where: bonds (distance) C4'-P energy: -15.522 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -18.082 flat angles P-C4'-P energy: -13.919 tors. eta vs tors. theta energy: -25.877 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -291.612354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.612354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.710356 (E_RNA) where: Base-Base interactions energy: -203.219 where: short stacking energy: -89.867 Base-Backbone interact. energy: -0.016 local terms energy: -88.475522 where: bonds (distance) C4'-P energy: -19.451 bonds (distance) P-C4' energy: -16.614 flat angles C4'-P-C4' energy: -18.538 flat angles P-C4'-P energy: -6.547 tors. eta vs tors. theta energy: -27.326 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -287.457907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.457907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.666203 (E_RNA) where: Base-Base interactions energy: -197.983 where: short stacking energy: -85.373 Base-Backbone interact. energy: -0.000 local terms energy: -89.682443 where: bonds (distance) C4'-P energy: -13.534 bonds (distance) P-C4' energy: -19.475 flat angles C4'-P-C4' energy: -17.610 flat angles P-C4'-P energy: -10.439 tors. eta vs tors. theta energy: -28.625 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -283.049806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.049806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.450397 (E_RNA) where: Base-Base interactions energy: -194.096 where: short stacking energy: -86.022 Base-Backbone interact. energy: -0.380 local terms energy: -88.974209 where: bonds (distance) C4'-P energy: -12.815 bonds (distance) P-C4' energy: -19.147 flat angles C4'-P-C4' energy: -19.617 flat angles P-C4'-P energy: -11.173 tors. eta vs tors. theta energy: -26.221 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -287.698744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.698744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.938371 (E_RNA) where: Base-Base interactions energy: -198.104 where: short stacking energy: -87.756 Base-Backbone interact. energy: -0.963 local terms energy: -88.871327 where: bonds (distance) C4'-P energy: -15.647 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -18.741 flat angles P-C4'-P energy: -14.030 tors. eta vs tors. theta energy: -25.554 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -275.700062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.700062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.792203 (E_RNA) where: Base-Base interactions energy: -186.476 where: short stacking energy: -79.474 Base-Backbone interact. energy: -0.001 local terms energy: -89.315089 where: bonds (distance) C4'-P energy: -17.136 bonds (distance) P-C4' energy: -20.767 flat angles C4'-P-C4' energy: -17.916 flat angles P-C4'-P energy: -9.461 tors. eta vs tors. theta energy: -24.035 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -248.551032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.551032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.849283 (E_RNA) where: Base-Base interactions energy: -177.450 where: short stacking energy: -74.774 Base-Backbone interact. energy: -0.008 local terms energy: -73.391496 where: bonds (distance) C4'-P energy: -14.565 bonds (distance) P-C4' energy: -10.792 flat angles C4'-P-C4' energy: -14.731 flat angles P-C4'-P energy: -8.256 tors. eta vs tors. theta energy: -25.049 Dist. restrs. and SS energy: 2.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -266.648530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.648530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.165367 (E_RNA) where: Base-Base interactions energy: -182.936 where: short stacking energy: -79.883 Base-Backbone interact. energy: -0.099 local terms energy: -84.130279 where: bonds (distance) C4'-P energy: -12.633 bonds (distance) P-C4' energy: -14.080 flat angles C4'-P-C4' energy: -18.602 flat angles P-C4'-P energy: -11.836 tors. eta vs tors. theta energy: -26.979 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: 1, replica: 4 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -304.254569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.254569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.424153 (E_RNA) where: Base-Base interactions energy: -208.063 where: short stacking energy: -89.449 Base-Backbone interact. energy: -0.001 local terms energy: -96.360476 where: bonds (distance) C4'-P energy: -17.427 bonds (distance) P-C4' energy: -17.107 flat angles C4'-P-C4' energy: -20.624 flat angles P-C4'-P energy: -13.917 tors. eta vs tors. theta energy: -27.287 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -301.937600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.937600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.396803 (E_RNA) where: Base-Base interactions energy: -211.530 where: short stacking energy: -90.924 Base-Backbone interact. energy: -0.061 local terms energy: -90.805099 where: bonds (distance) C4'-P energy: -19.911 bonds (distance) P-C4' energy: -19.020 flat angles C4'-P-C4' energy: -16.659 flat angles P-C4'-P energy: -7.576 tors. eta vs tors. theta energy: -27.639 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -292.238144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.238144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.295381 (E_RNA) where: Base-Base interactions energy: -209.882 where: short stacking energy: -91.476 Base-Backbone interact. energy: -0.239 local terms energy: -82.173637 where: bonds (distance) C4'-P energy: -12.161 bonds (distance) P-C4' energy: -15.481 flat angles C4'-P-C4' energy: -20.802 flat angles P-C4'-P energy: -7.247 tors. eta vs tors. theta energy: -26.484 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: 9 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -292.636141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.636141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.765094 (E_RNA) where: Base-Base interactions energy: -201.463 where: short stacking energy: -85.245 Base-Backbone interact. energy: -0.002 local terms energy: -91.300330 where: bonds (distance) C4'-P energy: -15.670 bonds (distance) P-C4' energy: -19.213 flat angles C4'-P-C4' energy: -18.712 flat angles P-C4'-P energy: -9.093 tors. eta vs tors. theta energy: -28.611 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: 7 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -292.669380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.669380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.714496 (E_RNA) where: Base-Base interactions energy: -201.572 where: short stacking energy: -89.532 Base-Backbone interact. energy: -0.007 local terms energy: -91.135099 where: bonds (distance) C4'-P energy: -15.191 bonds (distance) P-C4' energy: -16.458 flat angles C4'-P-C4' energy: -19.826 flat angles P-C4'-P energy: -13.287 tors. eta vs tors. theta energy: -26.374 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -281.327640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.327640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.671529 (E_RNA) where: Base-Base interactions energy: -196.176 where: short stacking energy: -85.523 Base-Backbone interact. energy: -0.006 local terms energy: -85.489462 where: bonds (distance) C4'-P energy: -15.008 bonds (distance) P-C4' energy: -17.636 flat angles C4'-P-C4' energy: -17.716 flat angles P-C4'-P energy: -10.161 tors. eta vs tors. theta energy: -24.968 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: 6 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -263.170451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.170451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.406699 (E_RNA) where: Base-Base interactions energy: -191.558 where: short stacking energy: -83.425 Base-Backbone interact. energy: -0.264 local terms energy: -71.584627 where: bonds (distance) C4'-P energy: -13.644 bonds (distance) P-C4' energy: -4.914 flat angles C4'-P-C4' energy: -15.560 flat angles P-C4'-P energy: -15.793 tors. eta vs tors. theta energy: -21.673 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -277.573455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.573455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.275364 (E_RNA) where: Base-Base interactions energy: -191.785 where: short stacking energy: -81.030 Base-Backbone interact. energy: -0.732 local terms energy: -85.758053 where: bonds (distance) C4'-P energy: -16.267 bonds (distance) P-C4' energy: -15.888 flat angles C4'-P-C4' energy: -18.375 flat angles P-C4'-P energy: -7.991 tors. eta vs tors. theta energy: -27.237 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: 1 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -259.828123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.828123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.390866 (E_RNA) where: Base-Base interactions energy: -174.405 where: short stacking energy: -75.329 Base-Backbone interact. energy: -0.003 local terms energy: -85.982897 where: bonds (distance) C4'-P energy: -18.867 bonds (distance) P-C4' energy: -17.347 flat angles C4'-P-C4' energy: -19.250 flat angles P-C4'-P energy: -7.235 tors. eta vs tors. theta energy: -23.284 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -267.367437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.367437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.677929 (E_RNA) where: Base-Base interactions energy: -185.430 where: short stacking energy: -78.559 Base-Backbone interact. energy: -0.000 local terms energy: -82.247771 where: bonds (distance) C4'-P energy: -15.841 bonds (distance) P-C4' energy: -14.697 flat angles C4'-P-C4' energy: -18.282 flat angles P-C4'-P energy: -10.794 tors. eta vs tors. theta energy: -22.633 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -305.965469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.965469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.179336 (E_RNA) where: Base-Base interactions energy: -213.034 where: short stacking energy: -90.344 Base-Backbone interact. energy: -0.016 local terms energy: -93.129397 where: bonds (distance) C4'-P energy: -20.278 bonds (distance) P-C4' energy: -18.815 flat angles C4'-P-C4' energy: -14.912 flat angles P-C4'-P energy: -13.907 tors. eta vs tors. theta energy: -25.217 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -296.498257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.498257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.802955 (E_RNA) where: Base-Base interactions energy: -206.462 where: short stacking energy: -90.141 Base-Backbone interact. energy: 0.160 local terms energy: -90.500821 where: bonds (distance) C4'-P energy: -13.895 bonds (distance) P-C4' energy: -18.363 flat angles C4'-P-C4' energy: -20.328 flat angles P-C4'-P energy: -13.955 tors. eta vs tors. theta energy: -23.960 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -299.276739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.276739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.324326 (E_RNA) where: Base-Base interactions energy: -206.126 where: short stacking energy: -89.330 Base-Backbone interact. energy: -0.010 local terms energy: -93.188818 where: bonds (distance) C4'-P energy: -17.964 bonds (distance) P-C4' energy: -19.250 flat angles C4'-P-C4' energy: -20.417 flat angles P-C4'-P energy: -7.853 tors. eta vs tors. theta energy: -27.705 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: 64 Temperature: 1.050000 Total energy: -290.921550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.921550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.124415 (E_RNA) where: Base-Base interactions energy: -198.359 where: short stacking energy: -88.855 Base-Backbone interact. energy: -0.007 local terms energy: -92.758528 where: bonds (distance) C4'-P energy: -18.771 bonds (distance) P-C4' energy: -15.812 flat angles C4'-P-C4' energy: -21.942 flat angles P-C4'-P energy: -10.451 tors. eta vs tors. theta energy: -25.782 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -287.140239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.140239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.212634 (E_RNA) where: Base-Base interactions energy: -197.090 where: short stacking energy: -85.949 Base-Backbone interact. energy: -0.017 local terms energy: -90.105908 where: bonds (distance) C4'-P energy: -14.035 bonds (distance) P-C4' energy: -17.977 flat angles C4'-P-C4' energy: -18.342 flat angles P-C4'-P energy: -14.204 tors. eta vs tors. theta energy: -25.548 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -282.752650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.752650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.895209 (E_RNA) where: Base-Base interactions energy: -195.705 where: short stacking energy: -84.584 Base-Backbone interact. energy: -0.064 local terms energy: -87.126643 where: bonds (distance) C4'-P energy: -12.483 bonds (distance) P-C4' energy: -15.218 flat angles C4'-P-C4' energy: -19.967 flat angles P-C4'-P energy: -12.238 tors. eta vs tors. theta energy: -27.221 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -273.989495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.989495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.139193 (E_RNA) where: Base-Base interactions energy: -190.702 where: short stacking energy: -81.420 Base-Backbone interact. energy: 0.730 local terms energy: -84.166994 where: bonds (distance) C4'-P energy: -18.273 bonds (distance) P-C4' energy: -14.535 flat angles C4'-P-C4' energy: -19.255 flat angles P-C4'-P energy: -13.017 tors. eta vs tors. theta energy: -19.087 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -269.576281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.576281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.894380 (E_RNA) where: Base-Base interactions energy: -186.894 where: short stacking energy: -81.967 Base-Backbone interact. energy: -0.002 local terms energy: -82.998574 where: bonds (distance) C4'-P energy: -14.938 bonds (distance) P-C4' energy: -18.731 flat angles C4'-P-C4' energy: -17.812 flat angles P-C4'-P energy: -5.818 tors. eta vs tors. theta energy: -25.700 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -269.025083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.025083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.126401 (E_RNA) where: Base-Base interactions energy: -188.537 where: short stacking energy: -75.922 Base-Backbone interact. energy: -0.269 local terms energy: -80.321147 where: bonds (distance) C4'-P energy: -13.332 bonds (distance) P-C4' energy: -18.735 flat angles C4'-P-C4' energy: -15.888 flat angles P-C4'-P energy: -8.405 tors. eta vs tors. theta energy: -23.961 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -261.920248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.920248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.769563 (E_RNA) where: Base-Base interactions energy: -182.927 where: short stacking energy: -80.019 Base-Backbone interact. energy: 0.308 local terms energy: -80.150749 where: bonds (distance) C4'-P energy: -8.168 bonds (distance) P-C4' energy: -13.705 flat angles C4'-P-C4' energy: -19.156 flat angles P-C4'-P energy: -13.593 tors. eta vs tors. theta energy: -25.529 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -303.441392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.441392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.529802 (E_RNA) where: Base-Base interactions energy: -207.435 where: short stacking energy: -90.240 Base-Backbone interact. energy: -0.100 local terms energy: -95.994748 where: bonds (distance) C4'-P energy: -18.414 bonds (distance) P-C4' energy: -18.262 flat angles C4'-P-C4' energy: -19.422 flat angles P-C4'-P energy: -11.670 tors. eta vs tors. theta energy: -28.227 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -300.310079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.310079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.397990 (E_RNA) where: Base-Base interactions energy: -210.203 where: short stacking energy: -93.217 Base-Backbone interact. energy: -0.131 local terms energy: -90.064404 where: bonds (distance) C4'-P energy: -17.010 bonds (distance) P-C4' energy: -14.437 flat angles C4'-P-C4' energy: -18.561 flat angles P-C4'-P energy: -11.636 tors. eta vs tors. theta energy: -28.421 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: 8 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -291.374255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.374255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.801602 (E_RNA) where: Base-Base interactions energy: -199.152 where: short stacking energy: -86.859 Base-Backbone interact. energy: -0.074 local terms energy: -92.575825 where: bonds (distance) C4'-P energy: -16.159 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -20.899 flat angles P-C4'-P energy: -11.262 tors. eta vs tors. theta energy: -26.941 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: 4, replica: 10 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -291.204066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.204066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.382392 (E_RNA) where: Base-Base interactions energy: -196.975 where: short stacking energy: -87.191 Base-Backbone interact. energy: -0.089 local terms energy: -94.317802 where: bonds (distance) C4'-P energy: -15.993 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -20.392 flat angles P-C4'-P energy: -11.649 tors. eta vs tors. theta energy: -27.243 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: 5 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -286.429936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.429936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.502713 (E_RNA) where: Base-Base interactions energy: -202.420 where: short stacking energy: -88.187 Base-Backbone interact. energy: -0.000 local terms energy: -84.081947 where: bonds (distance) C4'-P energy: -10.940 bonds (distance) P-C4' energy: -16.266 flat angles C4'-P-C4' energy: -19.407 flat angles P-C4'-P energy: -9.880 tors. eta vs tors. theta energy: -27.589 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: 3 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -284.168507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.168507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.297790 (E_RNA) where: Base-Base interactions energy: -194.955 where: short stacking energy: -81.809 Base-Backbone interact. energy: -0.778 local terms energy: -88.565448 where: bonds (distance) C4'-P energy: -16.870 bonds (distance) P-C4' energy: -16.364 flat angles C4'-P-C4' energy: -19.116 flat angles P-C4'-P energy: -8.500 tors. eta vs tors. theta energy: -27.715 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -286.282750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.282750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.555427 (E_RNA) where: Base-Base interactions energy: -199.880 where: short stacking energy: -86.304 Base-Backbone interact. energy: -0.002 local terms energy: -86.673063 where: bonds (distance) C4'-P energy: -15.008 bonds (distance) P-C4' energy: -16.321 flat angles C4'-P-C4' energy: -19.329 flat angles P-C4'-P energy: -9.129 tors. eta vs tors. theta energy: -26.886 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: 6 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -275.427640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.427640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.756294 (E_RNA) where: Base-Base interactions energy: -191.630 where: short stacking energy: -81.162 Base-Backbone interact. energy: -0.420 local terms energy: -83.706536 where: bonds (distance) C4'-P energy: -18.643 bonds (distance) P-C4' energy: -13.163 flat angles C4'-P-C4' energy: -17.893 flat angles P-C4'-P energy: -11.212 tors. eta vs tors. theta energy: -22.795 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: 2 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -275.588582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.588582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.948527 (E_RNA) where: Base-Base interactions energy: -195.956 where: short stacking energy: -81.638 Base-Backbone interact. energy: -0.220 local terms energy: -79.772308 where: bonds (distance) C4'-P energy: -11.647 bonds (distance) P-C4' energy: -14.790 flat angles C4'-P-C4' energy: -12.222 flat angles P-C4'-P energy: -14.932 tors. eta vs tors. theta energy: -26.181 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -268.598409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.598409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.831830 (E_RNA) where: Base-Base interactions energy: -188.391 where: short stacking energy: -79.119 Base-Backbone interact. energy: -0.078 local terms energy: -80.362645 where: bonds (distance) C4'-P energy: -8.931 bonds (distance) P-C4' energy: -17.618 flat angles C4'-P-C4' energy: -15.307 flat angles P-C4'-P energy: -12.012 tors. eta vs tors. theta energy: -26.494 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: 1, replica: 9 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -302.254440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.254440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.285063 (E_RNA) where: Base-Base interactions energy: -210.229 where: short stacking energy: -85.072 Base-Backbone interact. energy: -0.577 local terms energy: -91.479164 where: bonds (distance) C4'-P energy: -18.205 bonds (distance) P-C4' energy: -17.206 flat angles C4'-P-C4' energy: -19.053 flat angles P-C4'-P energy: -11.158 tors. eta vs tors. theta energy: -25.857 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -298.517690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.517690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.617455 (E_RNA) where: Base-Base interactions energy: -205.289 where: short stacking energy: -90.173 Base-Backbone interact. energy: -0.010 local terms energy: -93.318789 where: bonds (distance) C4'-P energy: -17.749 bonds (distance) P-C4' energy: -14.746 flat angles C4'-P-C4' energy: -18.700 flat angles P-C4'-P energy: -16.018 tors. eta vs tors. theta energy: -26.105 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -297.210862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.210862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.263480 (E_RNA) where: Base-Base interactions energy: -203.501 where: short stacking energy: -89.297 Base-Backbone interact. energy: -0.014 local terms energy: -93.747849 where: bonds (distance) C4'-P energy: -19.281 bonds (distance) P-C4' energy: -18.407 flat angles C4'-P-C4' energy: -16.605 flat angles P-C4'-P energy: -13.800 tors. eta vs tors. theta energy: -25.653 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -288.633992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.633992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.909816 (E_RNA) where: Base-Base interactions energy: -203.649 where: short stacking energy: -89.605 Base-Backbone interact. energy: -0.001 local terms energy: -85.260389 where: bonds (distance) C4'-P energy: -17.896 bonds (distance) P-C4' energy: -14.986 flat angles C4'-P-C4' energy: -15.499 flat angles P-C4'-P energy: -10.548 tors. eta vs tors. theta energy: -26.331 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -290.047549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.047549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.225761 (E_RNA) where: Base-Base interactions energy: -198.276 where: short stacking energy: -86.577 Base-Backbone interact. energy: -0.004 local terms energy: -91.946028 where: bonds (distance) C4'-P energy: -15.910 bonds (distance) P-C4' energy: -18.023 flat angles C4'-P-C4' energy: -18.767 flat angles P-C4'-P energy: -12.919 tors. eta vs tors. theta energy: -26.326 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -281.159357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.159357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.627224 (E_RNA) where: Base-Base interactions energy: -192.091 where: short stacking energy: -80.933 Base-Backbone interact. energy: 0.648 local terms energy: -90.184428 where: bonds (distance) C4'-P energy: -19.329 bonds (distance) P-C4' energy: -18.471 flat angles C4'-P-C4' energy: -16.245 flat angles P-C4'-P energy: -13.942 tors. eta vs tors. theta energy: -22.197 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -278.679380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.679380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.804407 (E_RNA) where: Base-Base interactions energy: -194.121 where: short stacking energy: -86.325 Base-Backbone interact. energy: 0.198 local terms energy: -84.881733 where: bonds (distance) C4'-P energy: -16.378 bonds (distance) P-C4' energy: -16.517 flat angles C4'-P-C4' energy: -17.615 flat angles P-C4'-P energy: -8.588 tors. eta vs tors. theta energy: -25.785 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -272.768629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.768629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.950883 (E_RNA) where: Base-Base interactions energy: -180.828 where: short stacking energy: -74.894 Base-Backbone interact. energy: -0.011 local terms energy: -92.111055 where: bonds (distance) C4'-P energy: -19.187 bonds (distance) P-C4' energy: -16.379 flat angles C4'-P-C4' energy: -18.802 flat angles P-C4'-P energy: -15.797 tors. eta vs tors. theta energy: -21.947 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -269.463747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.463747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.563102 (E_RNA) where: Base-Base interactions energy: -189.459 where: short stacking energy: -78.300 Base-Backbone interact. energy: -0.047 local terms energy: -80.056989 where: bonds (distance) C4'-P energy: -13.721 bonds (distance) P-C4' energy: -13.942 flat angles C4'-P-C4' energy: -21.268 flat angles P-C4'-P energy: -8.598 tors. eta vs tors. theta energy: -22.528 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -262.386892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.386892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.639495 (E_RNA) where: Base-Base interactions energy: -184.803 where: short stacking energy: -77.728 Base-Backbone interact. energy: -0.051 local terms energy: -77.785114 where: bonds (distance) C4'-P energy: -12.808 bonds (distance) P-C4' energy: -15.143 flat angles C4'-P-C4' energy: -13.472 flat angles P-C4'-P energy: -12.146 tors. eta vs tors. theta energy: -24.215 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: 67 Temperature: 0.900000 Total energy: -302.459857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.459857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.498519 (E_RNA) where: Base-Base interactions energy: -206.941 where: short stacking energy: -91.024 Base-Backbone interact. energy: -0.688 local terms energy: -94.869574 where: bonds (distance) C4'-P energy: -16.916 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -19.037 flat angles P-C4'-P energy: -10.647 tors. eta vs tors. theta energy: -28.580 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -302.540885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.540885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.685527 (E_RNA) where: Base-Base interactions energy: -205.416 where: short stacking energy: -90.396 Base-Backbone interact. energy: -0.001 local terms energy: -97.268303 where: bonds (distance) C4'-P energy: -17.038 bonds (distance) P-C4' energy: -17.624 flat angles C4'-P-C4' energy: -21.134 flat angles P-C4'-P energy: -14.345 tors. eta vs tors. theta energy: -27.127 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -289.261836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.261836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.302626 (E_RNA) where: Base-Base interactions energy: -194.972 where: short stacking energy: -86.589 Base-Backbone interact. energy: -0.001 local terms energy: -94.330203 where: bonds (distance) C4'-P energy: -16.777 bonds (distance) P-C4' energy: -18.815 flat angles C4'-P-C4' energy: -22.095 flat angles P-C4'-P energy: -11.031 tors. eta vs tors. theta energy: -25.612 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -293.519823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.519823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.880573 (E_RNA) where: Base-Base interactions energy: -197.496 where: short stacking energy: -86.678 Base-Backbone interact. energy: -0.009 local terms energy: -96.376277 where: bonds (distance) C4'-P energy: -17.600 bonds (distance) P-C4' energy: -18.199 flat angles C4'-P-C4' energy: -19.215 flat angles P-C4'-P energy: -12.637 tors. eta vs tors. theta energy: -28.725 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: 67 Temperature: 1.100000 Total energy: -285.238239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.238239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.361371 (E_RNA) where: Base-Base interactions energy: -197.117 where: short stacking energy: -85.866 Base-Backbone interact. energy: -0.652 local terms energy: -87.593043 where: bonds (distance) C4'-P energy: -18.829 bonds (distance) P-C4' energy: -15.457 flat angles C4'-P-C4' energy: -14.850 flat angles P-C4'-P energy: -12.676 tors. eta vs tors. theta energy: -25.780 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -284.046965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.046965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.151596 (E_RNA) where: Base-Base interactions energy: -196.125 where: short stacking energy: -86.329 Base-Backbone interact. energy: -0.009 local terms energy: -88.017376 where: bonds (distance) C4'-P energy: -15.758 bonds (distance) P-C4' energy: -15.981 flat angles C4'-P-C4' energy: -17.693 flat angles P-C4'-P energy: -11.298 tors. eta vs tors. theta energy: -27.288 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: 5 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -278.063165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.063165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.397390 (E_RNA) where: Base-Base interactions energy: -189.575 where: short stacking energy: -83.550 Base-Backbone interact. energy: -0.001 local terms energy: -88.821572 where: bonds (distance) C4'-P energy: -14.806 bonds (distance) P-C4' energy: -17.589 flat angles C4'-P-C4' energy: -19.479 flat angles P-C4'-P energy: -12.586 tors. eta vs tors. theta energy: -24.361 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -289.815819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.815819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.236322 (E_RNA) where: Base-Base interactions energy: -199.204 where: short stacking energy: -87.584 Base-Backbone interact. energy: -0.631 local terms energy: -90.400544 where: bonds (distance) C4'-P energy: -15.868 bonds (distance) P-C4' energy: -17.752 flat angles C4'-P-C4' energy: -19.782 flat angles P-C4'-P energy: -12.557 tors. eta vs tors. theta energy: -24.442 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -267.501378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.501378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.175784 (E_RNA) where: Base-Base interactions energy: -179.347 where: short stacking energy: -79.840 Base-Backbone interact. energy: -0.019 local terms energy: -88.810170 where: bonds (distance) C4'-P energy: -17.357 bonds (distance) P-C4' energy: -17.950 flat angles C4'-P-C4' energy: -17.581 flat angles P-C4'-P energy: -14.251 tors. eta vs tors. theta energy: -21.671 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: 10, replica: 1 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -273.001411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.001411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.397976 (E_RNA) where: Base-Base interactions energy: -198.219 where: short stacking energy: -90.328 Base-Backbone interact. energy: -0.003 local terms energy: -75.175984 where: bonds (distance) C4'-P energy: -7.544 bonds (distance) P-C4' energy: -11.138 flat angles C4'-P-C4' energy: -20.299 flat angles P-C4'-P energy: -7.939 tors. eta vs tors. theta energy: -28.256 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: 1, replica: 4 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -301.815044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.815044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.923584 (E_RNA) where: Base-Base interactions energy: -205.582 where: short stacking energy: -86.944 Base-Backbone interact. energy: -0.006 local terms energy: -96.335084 where: bonds (distance) C4'-P energy: -18.948 bonds (distance) P-C4' energy: -19.616 flat angles C4'-P-C4' energy: -19.718 flat angles P-C4'-P energy: -14.855 tors. eta vs tors. theta energy: -23.198 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -302.436578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.436578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.932707 (E_RNA) where: Base-Base interactions energy: -205.261 where: short stacking energy: -91.267 Base-Backbone interact. energy: -0.099 local terms energy: -97.572647 where: bonds (distance) C4'-P energy: -16.020 bonds (distance) P-C4' energy: -20.091 flat angles C4'-P-C4' energy: -21.665 flat angles P-C4'-P energy: -9.893 tors. eta vs tors. theta energy: -29.905 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: 3, replica: 3 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -293.735110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.735110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.055455 (E_RNA) where: Base-Base interactions energy: -203.955 where: short stacking energy: -90.227 Base-Backbone interact. energy: -0.000 local terms energy: -90.100178 where: bonds (distance) C4'-P energy: -16.034 bonds (distance) P-C4' energy: -14.959 flat angles C4'-P-C4' energy: -20.931 flat angles P-C4'-P energy: -13.337 tors. eta vs tors. theta energy: -24.839 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: 68 Temperature: 1.050000 Total energy: -290.495345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.495345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.553336 (E_RNA) where: Base-Base interactions energy: -198.745 where: short stacking energy: -82.922 Base-Backbone interact. energy: -0.473 local terms energy: -91.335207 where: bonds (distance) C4'-P energy: -17.327 bonds (distance) P-C4' energy: -20.378 flat angles C4'-P-C4' energy: -17.775 flat angles P-C4'-P energy: -8.623 tors. eta vs tors. theta energy: -27.233 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -294.676262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.676262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.938435 (E_RNA) where: Base-Base interactions energy: -206.721 where: short stacking energy: -87.767 Base-Backbone interact. energy: -0.281 local terms energy: -87.936135 where: bonds (distance) C4'-P energy: -13.927 bonds (distance) P-C4' energy: -15.615 flat angles C4'-P-C4' energy: -16.996 flat angles P-C4'-P energy: -14.556 tors. eta vs tors. theta energy: -26.842 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: 8 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -276.157518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.157518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.634937 (E_RNA) where: Base-Base interactions energy: -194.528 where: short stacking energy: -80.737 Base-Backbone interact. energy: -0.110 local terms energy: -81.996929 where: bonds (distance) C4'-P energy: -19.269 bonds (distance) P-C4' energy: -12.691 flat angles C4'-P-C4' energy: -14.463 flat angles P-C4'-P energy: -9.807 tors. eta vs tors. theta energy: -25.767 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: 7, replica: 7 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -276.827076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.827076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.221451 (E_RNA) where: Base-Base interactions energy: -197.354 where: short stacking energy: -86.106 Base-Backbone interact. energy: -0.002 local terms energy: -79.866233 where: bonds (distance) C4'-P energy: -11.030 bonds (distance) P-C4' energy: -14.591 flat angles C4'-P-C4' energy: -20.032 flat angles P-C4'-P energy: -9.454 tors. eta vs tors. theta energy: -24.758 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: 5 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -281.186139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.186139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.477074 (E_RNA) where: Base-Base interactions energy: -191.972 where: short stacking energy: -82.166 Base-Backbone interact. energy: 0.084 local terms energy: -89.588811 where: bonds (distance) C4'-P energy: -17.244 bonds (distance) P-C4' energy: -14.968 flat angles C4'-P-C4' energy: -18.365 flat angles P-C4'-P energy: -14.970 tors. eta vs tors. theta energy: -24.043 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -283.245074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.245074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.278868 (E_RNA) where: Base-Base interactions energy: -199.394 where: short stacking energy: -86.179 Base-Backbone interact. energy: -0.031 local terms energy: -83.853671 where: bonds (distance) C4'-P energy: -19.165 bonds (distance) P-C4' energy: -9.579 flat angles C4'-P-C4' energy: -19.298 flat angles P-C4'-P energy: -12.350 tors. eta vs tors. theta energy: -23.461 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -266.449029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.449029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.725697 (E_RNA) where: Base-Base interactions energy: -179.805 where: short stacking energy: -75.273 Base-Backbone interact. energy: -0.033 local terms energy: -86.888260 where: bonds (distance) C4'-P energy: -17.877 bonds (distance) P-C4' energy: -17.601 flat angles C4'-P-C4' energy: -16.106 flat angles P-C4'-P energy: -11.165 tors. eta vs tors. theta energy: -24.140 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: 4 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -298.685578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.685578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.254252 (E_RNA) where: Base-Base interactions energy: -205.226 where: short stacking energy: -92.714 Base-Backbone interact. energy: -0.001 local terms energy: -94.027357 where: bonds (distance) C4'-P energy: -13.170 bonds (distance) P-C4' energy: -18.850 flat angles C4'-P-C4' energy: -20.267 flat angles P-C4'-P energy: -14.295 tors. eta vs tors. theta energy: -27.445 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: 2, replica: 9 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -302.382616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.382616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.406384 (E_RNA) where: Base-Base interactions energy: -206.052 where: short stacking energy: -90.140 Base-Backbone interact. energy: -0.212 local terms energy: -96.142712 where: bonds (distance) C4'-P energy: -18.370 bonds (distance) P-C4' energy: -17.646 flat angles C4'-P-C4' energy: -20.322 flat angles P-C4'-P energy: -12.603 tors. eta vs tors. theta energy: -27.201 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -287.351225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.351225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.351225 (E_RNA) where: Base-Base interactions energy: -202.431 where: short stacking energy: -80.367 Base-Backbone interact. energy: -0.009 local terms energy: -84.911365 where: bonds (distance) C4'-P energy: -18.183 bonds (distance) P-C4' energy: -15.063 flat angles C4'-P-C4' energy: -17.565 flat angles P-C4'-P energy: -9.791 tors. eta vs tors. theta energy: -24.309 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -290.791115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.791115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.905721 (E_RNA) where: Base-Base interactions energy: -199.450 where: short stacking energy: -83.245 Base-Backbone interact. energy: -0.023 local terms energy: -91.433205 where: bonds (distance) C4'-P energy: -17.641 bonds (distance) P-C4' energy: -19.168 flat angles C4'-P-C4' energy: -16.520 flat angles P-C4'-P energy: -14.635 tors. eta vs tors. theta energy: -23.469 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -293.423629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.423629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.568581 (E_RNA) where: Base-Base interactions energy: -203.078 where: short stacking energy: -85.117 Base-Backbone interact. energy: -0.455 local terms energy: -90.035768 where: bonds (distance) C4'-P energy: -17.437 bonds (distance) P-C4' energy: -17.591 flat angles C4'-P-C4' energy: -18.574 flat angles P-C4'-P energy: -9.673 tors. eta vs tors. theta energy: -26.761 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: 7 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -288.565210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.565210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.750307 (E_RNA) where: Base-Base interactions energy: -197.604 where: short stacking energy: -86.355 Base-Backbone interact. energy: -0.013 local terms energy: -91.132551 where: bonds (distance) C4'-P energy: -16.540 bonds (distance) P-C4' energy: -17.785 flat angles C4'-P-C4' energy: -18.535 flat angles P-C4'-P energy: -12.258 tors. eta vs tors. theta energy: -26.014 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: 8 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -280.582987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.582987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.989539 (E_RNA) where: Base-Base interactions energy: -188.143 where: short stacking energy: -80.709 Base-Backbone interact. energy: -0.004 local terms energy: -92.842652 where: bonds (distance) C4'-P energy: -16.015 bonds (distance) P-C4' energy: -16.856 flat angles C4'-P-C4' energy: -22.181 flat angles P-C4'-P energy: -13.583 tors. eta vs tors. theta energy: -24.206 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -267.757664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.757664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.211038 (E_RNA) where: Base-Base interactions energy: -192.204 where: short stacking energy: -84.620 Base-Backbone interact. energy: -0.048 local terms energy: -75.959670 where: bonds (distance) C4'-P energy: -5.360 bonds (distance) P-C4' energy: -15.547 flat angles C4'-P-C4' energy: -20.245 flat angles P-C4'-P energy: -12.448 tors. eta vs tors. theta energy: -22.360 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: 5 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -281.673950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.673950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.035362 (E_RNA) where: Base-Base interactions energy: -193.930 where: short stacking energy: -87.024 Base-Backbone interact. energy: -0.378 local terms energy: -87.727463 where: bonds (distance) C4'-P energy: -14.205 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -14.831 flat angles P-C4'-P energy: -11.911 tors. eta vs tors. theta energy: -25.978 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -261.079541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.079541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.719913 (E_RNA) where: Base-Base interactions energy: -178.969 where: short stacking energy: -77.709 Base-Backbone interact. energy: -0.435 local terms energy: -82.316408 where: bonds (distance) C4'-P energy: -15.410 bonds (distance) P-C4' energy: -13.473 flat angles C4'-P-C4' energy: -16.072 flat angles P-C4'-P energy: -13.781 tors. eta vs tors. theta energy: -23.581 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: 4 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -303.214345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.214345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.570200 (E_RNA) where: Base-Base interactions energy: -205.134 where: short stacking energy: -88.679 Base-Backbone interact. energy: -0.007 local terms energy: -98.429334 where: bonds (distance) C4'-P energy: -20.340 bonds (distance) P-C4' energy: -18.667 flat angles C4'-P-C4' energy: -20.404 flat angles P-C4'-P energy: -10.637 tors. eta vs tors. theta energy: -28.382 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: 70 Temperature: 0.950000 Total energy: -296.127507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.127507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.161210 (E_RNA) where: Base-Base interactions energy: -199.323 where: short stacking energy: -84.077 Base-Backbone interact. energy: -0.039 local terms energy: -96.799196 where: bonds (distance) C4'-P energy: -17.956 bonds (distance) P-C4' energy: -16.640 flat angles C4'-P-C4' energy: -19.937 flat angles P-C4'-P energy: -14.333 tors. eta vs tors. theta energy: -27.933 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -297.031831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.031831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.116784 (E_RNA) where: Base-Base interactions energy: -204.995 where: short stacking energy: -90.098 Base-Backbone interact. energy: -0.214 local terms energy: -91.908484 where: bonds (distance) C4'-P energy: -16.676 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -14.315 flat angles P-C4'-P energy: -14.495 tors. eta vs tors. theta energy: -25.127 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -289.467098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.467098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.568185 (E_RNA) where: Base-Base interactions energy: -202.567 where: short stacking energy: -84.663 Base-Backbone interact. energy: -0.023 local terms energy: -86.977276 where: bonds (distance) C4'-P energy: -16.955 bonds (distance) P-C4' energy: -15.981 flat angles C4'-P-C4' energy: -20.007 flat angles P-C4'-P energy: -7.351 tors. eta vs tors. theta energy: -26.685 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -287.163414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.163414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.290643 (E_RNA) where: Base-Base interactions energy: -199.835 where: short stacking energy: -83.412 Base-Backbone interact. energy: -0.108 local terms energy: -87.347569 where: bonds (distance) C4'-P energy: -15.811 bonds (distance) P-C4' energy: -17.757 flat angles C4'-P-C4' energy: -15.499 flat angles P-C4'-P energy: -13.723 tors. eta vs tors. theta energy: -24.557 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -289.857658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.857658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.958003 (E_RNA) where: Base-Base interactions energy: -208.836 where: short stacking energy: -84.671 Base-Backbone interact. energy: 1.079 local terms energy: -82.201492 where: bonds (distance) C4'-P energy: -15.759 bonds (distance) P-C4' energy: -16.621 flat angles C4'-P-C4' energy: -18.556 flat angles P-C4'-P energy: -9.787 tors. eta vs tors. theta energy: -21.478 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: 2 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -287.226930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.226930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.488440 (E_RNA) where: Base-Base interactions energy: -196.832 where: short stacking energy: -87.185 Base-Backbone interact. energy: -0.554 local terms energy: -90.102249 where: bonds (distance) C4'-P energy: -12.475 bonds (distance) P-C4' energy: -15.057 flat angles C4'-P-C4' energy: -19.044 flat angles P-C4'-P energy: -14.327 tors. eta vs tors. theta energy: -29.199 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -273.782812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.782812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.864693 (E_RNA) where: Base-Base interactions energy: -190.567 where: short stacking energy: -80.544 Base-Backbone interact. energy: -0.910 local terms energy: -82.386963 where: bonds (distance) C4'-P energy: -15.712 bonds (distance) P-C4' energy: -13.128 flat angles C4'-P-C4' energy: -19.661 flat angles P-C4'-P energy: -10.382 tors. eta vs tors. theta energy: -23.504 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: 9, replica: 5 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -254.326769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.326769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.679402 (E_RNA) where: Base-Base interactions energy: -177.275 where: short stacking energy: -75.450 Base-Backbone interact. energy: -0.329 local terms energy: -77.074929 where: bonds (distance) C4'-P energy: -9.337 bonds (distance) P-C4' energy: -15.620 flat angles C4'-P-C4' energy: -18.041 flat angles P-C4'-P energy: -11.312 tors. eta vs tors. theta energy: -22.765 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -266.565010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.565010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.952957 (E_RNA) where: Base-Base interactions energy: -183.853 where: short stacking energy: -70.002 Base-Backbone interact. energy: 0.348 local terms energy: -83.448039 where: bonds (distance) C4'-P energy: -12.753 bonds (distance) P-C4' energy: -14.781 flat angles C4'-P-C4' energy: -15.683 flat angles P-C4'-P energy: -15.385 tors. eta vs tors. theta energy: -24.847 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -305.563400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.563400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.721305 (E_RNA) where: Base-Base interactions energy: -208.612 where: short stacking energy: -92.773 Base-Backbone interact. energy: -0.216 local terms energy: -96.893709 where: bonds (distance) C4'-P energy: -16.751 bonds (distance) P-C4' energy: -18.315 flat angles C4'-P-C4' energy: -22.769 flat angles P-C4'-P energy: -12.048 tors. eta vs tors. theta energy: -27.010 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: 9 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -297.509426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.509426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.675669 (E_RNA) where: Base-Base interactions energy: -203.936 where: short stacking energy: -88.172 Base-Backbone interact. energy: -0.001 local terms energy: -93.738795 where: bonds (distance) C4'-P energy: -17.492 bonds (distance) P-C4' energy: -19.169 flat angles C4'-P-C4' energy: -19.646 flat angles P-C4'-P energy: -9.383 tors. eta vs tors. theta energy: -28.048 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -293.592807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.592807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.815964 (E_RNA) where: Base-Base interactions energy: -203.081 where: short stacking energy: -86.492 Base-Backbone interact. energy: -0.483 local terms energy: -90.252380 where: bonds (distance) C4'-P energy: -13.700 bonds (distance) P-C4' energy: -19.223 flat angles C4'-P-C4' energy: -17.958 flat angles P-C4'-P energy: -14.024 tors. eta vs tors. theta energy: -25.346 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -292.988979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.988979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.343008 (E_RNA) where: Base-Base interactions energy: -200.260 where: short stacking energy: -85.305 Base-Backbone interact. energy: -0.023 local terms energy: -93.059867 where: bonds (distance) C4'-P energy: -16.594 bonds (distance) P-C4' energy: -19.912 flat angles C4'-P-C4' energy: -19.797 flat angles P-C4'-P energy: -10.619 tors. eta vs tors. theta energy: -26.139 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: 3 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -296.822603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.822603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.000282 (E_RNA) where: Base-Base interactions energy: -200.495 where: short stacking energy: -85.325 Base-Backbone interact. energy: -0.085 local terms energy: -96.420409 where: bonds (distance) C4'-P energy: -16.541 bonds (distance) P-C4' energy: -19.135 flat angles C4'-P-C4' energy: -20.178 flat angles P-C4'-P energy: -12.759 tors. eta vs tors. theta energy: -27.808 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -284.825834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.825834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.901268 (E_RNA) where: Base-Base interactions energy: -191.683 where: short stacking energy: -79.102 Base-Backbone interact. energy: -0.082 local terms energy: -93.136218 where: bonds (distance) C4'-P energy: -14.623 bonds (distance) P-C4' energy: -14.142 flat angles C4'-P-C4' energy: -21.434 flat angles P-C4'-P energy: -15.340 tors. eta vs tors. theta energy: -27.597 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -275.460974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.460974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.584556 (E_RNA) where: Base-Base interactions energy: -186.289 where: short stacking energy: -81.929 Base-Backbone interact. energy: -0.292 local terms energy: -89.002716 where: bonds (distance) C4'-P energy: -19.703 bonds (distance) P-C4' energy: -17.215 flat angles C4'-P-C4' energy: -16.728 flat angles P-C4'-P energy: -9.246 tors. eta vs tors. theta energy: -26.111 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -272.690214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.690214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.839052 (E_RNA) where: Base-Base interactions energy: -186.086 where: short stacking energy: -80.984 Base-Backbone interact. energy: -0.044 local terms energy: -86.709746 where: bonds (distance) C4'-P energy: -14.195 bonds (distance) P-C4' energy: -18.055 flat angles C4'-P-C4' energy: -18.799 flat angles P-C4'-P energy: -8.650 tors. eta vs tors. theta energy: -27.011 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -223.587212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.587212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.921695 (E_RNA) where: Base-Base interactions energy: -153.258 where: short stacking energy: -69.402 Base-Backbone interact. energy: -0.046 local terms energy: -77.617393 where: bonds (distance) C4'-P energy: -15.537 bonds (distance) P-C4' energy: -14.173 flat angles C4'-P-C4' energy: -16.972 flat angles P-C4'-P energy: -9.219 tors. eta vs tors. theta energy: -21.716 Dist. restrs. and SS energy: 7.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -273.310262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.310262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.607264 (E_RNA) where: Base-Base interactions energy: -186.694 where: short stacking energy: -84.263 Base-Backbone interact. energy: -0.014 local terms energy: -86.898962 where: bonds (distance) C4'-P energy: -15.281 bonds (distance) P-C4' energy: -15.676 flat angles C4'-P-C4' energy: -15.992 flat angles P-C4'-P energy: -13.949 tors. eta vs tors. theta energy: -26.001 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -300.585757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.585757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.669894 (E_RNA) where: Base-Base interactions energy: -208.506 where: short stacking energy: -91.016 Base-Backbone interact. energy: -0.009 local terms energy: -92.155426 where: bonds (distance) C4'-P energy: -18.180 bonds (distance) P-C4' energy: -18.890 flat angles C4'-P-C4' energy: -20.040 flat angles P-C4'-P energy: -8.959 tors. eta vs tors. theta energy: -26.086 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: 72 Temperature: 0.950000 Total energy: -291.208154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.208154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.208154 (E_RNA) where: Base-Base interactions energy: -207.866 where: short stacking energy: -86.314 Base-Backbone interact. energy: -0.154 local terms energy: -83.187718 where: bonds (distance) C4'-P energy: -15.688 bonds (distance) P-C4' energy: -16.020 flat angles C4'-P-C4' energy: -15.191 flat angles P-C4'-P energy: -11.507 tors. eta vs tors. theta energy: -24.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -290.183470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.183470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.184795 (E_RNA) where: Base-Base interactions energy: -198.127 where: short stacking energy: -77.422 Base-Backbone interact. energy: -0.673 local terms energy: -91.385317 where: bonds (distance) C4'-P energy: -13.186 bonds (distance) P-C4' energy: -19.853 flat angles C4'-P-C4' energy: -20.246 flat angles P-C4'-P energy: -12.692 tors. eta vs tors. theta energy: -25.409 Dist. restrs. and SS energy: 0.001 (S_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: 72 Temperature: 1.050000 Total energy: -288.577266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.577266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.831804 (E_RNA) where: Base-Base interactions energy: -190.675 where: short stacking energy: -82.641 Base-Backbone interact. energy: -0.040 local terms energy: -98.116953 where: bonds (distance) C4'-P energy: -15.307 bonds (distance) P-C4' energy: -21.048 flat angles C4'-P-C4' energy: -20.188 flat angles P-C4'-P energy: -15.593 tors. eta vs tors. theta energy: -25.980 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: 72 Temperature: 1.100000 Total energy: -285.901779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.901779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.033747 (E_RNA) where: Base-Base interactions energy: -193.904 where: short stacking energy: -89.598 Base-Backbone interact. energy: -0.001 local terms energy: -92.128767 where: bonds (distance) C4'-P energy: -15.712 bonds (distance) P-C4' energy: -18.228 flat angles C4'-P-C4' energy: -19.981 flat angles P-C4'-P energy: -11.102 tors. eta vs tors. theta energy: -27.106 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: 3 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -285.243273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.243273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.515891 (E_RNA) where: Base-Base interactions energy: -198.232 where: short stacking energy: -81.785 Base-Backbone interact. energy: -0.008 local terms energy: -87.275566 where: bonds (distance) C4'-P energy: -18.867 bonds (distance) P-C4' energy: -19.137 flat angles C4'-P-C4' energy: -16.222 flat angles P-C4'-P energy: -9.712 tors. eta vs tors. theta energy: -23.338 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: 8 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -275.588103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.588103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.705213 (E_RNA) where: Base-Base interactions energy: -187.291 where: short stacking energy: -80.724 Base-Backbone interact. energy: -0.001 local terms energy: -88.413154 where: bonds (distance) C4'-P energy: -15.890 bonds (distance) P-C4' energy: -20.025 flat angles C4'-P-C4' energy: -14.532 flat angles P-C4'-P energy: -11.342 tors. eta vs tors. theta energy: -26.624 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -276.970632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.970632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.359303 (E_RNA) where: Base-Base interactions energy: -193.915 where: short stacking energy: -82.369 Base-Backbone interact. energy: -0.209 local terms energy: -83.234970 where: bonds (distance) C4'-P energy: -15.989 bonds (distance) P-C4' energy: -17.974 flat angles C4'-P-C4' energy: -12.386 flat angles P-C4'-P energy: -12.250 tors. eta vs tors. theta energy: -24.637 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: 1 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -262.126215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.126215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.396282 (E_RNA) where: Base-Base interactions energy: -173.254 where: short stacking energy: -73.111 Base-Backbone interact. energy: -0.076 local terms energy: -89.066277 where: bonds (distance) C4'-P energy: -16.672 bonds (distance) P-C4' energy: -16.721 flat angles C4'-P-C4' energy: -18.922 flat angles P-C4'-P energy: -13.339 tors. eta vs tors. theta energy: -23.412 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: 5 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -239.453034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.453034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.093867 (E_RNA) where: Base-Base interactions energy: -169.173 where: short stacking energy: -69.750 Base-Backbone interact. energy: -0.064 local terms energy: -70.856499 where: bonds (distance) C4'-P energy: -13.465 bonds (distance) P-C4' energy: -13.759 flat angles C4'-P-C4' energy: -17.084 flat angles P-C4'-P energy: -6.778 tors. eta vs tors. theta energy: -19.770 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -309.507376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.507376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.515884 (E_RNA) where: Base-Base interactions energy: -209.168 where: short stacking energy: -93.699 Base-Backbone interact. energy: -0.117 local terms energy: -100.230674 where: bonds (distance) C4'-P energy: -20.692 bonds (distance) P-C4' energy: -18.826 flat angles C4'-P-C4' energy: -19.354 flat angles P-C4'-P energy: -13.612 tors. eta vs tors. theta energy: -27.746 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -298.801396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.801396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.858188 (E_RNA) where: Base-Base interactions energy: -208.290 where: short stacking energy: -92.503 Base-Backbone interact. energy: -0.063 local terms energy: -90.504879 where: bonds (distance) C4'-P energy: -15.062 bonds (distance) P-C4' energy: -16.768 flat angles C4'-P-C4' energy: -19.510 flat angles P-C4'-P energy: -12.503 tors. eta vs tors. theta energy: -26.662 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: 4 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -289.032570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.032570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.144966 (E_RNA) where: Base-Base interactions energy: -191.572 where: short stacking energy: -89.675 Base-Backbone interact. energy: -0.116 local terms energy: -97.456866 where: bonds (distance) C4'-P energy: -17.236 bonds (distance) P-C4' energy: -19.964 flat angles C4'-P-C4' energy: -20.410 flat angles P-C4'-P energy: -11.551 tors. eta vs tors. theta energy: -28.296 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -291.778127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.778127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.788198 (E_RNA) where: Base-Base interactions energy: -200.835 where: short stacking energy: -87.348 Base-Backbone interact. energy: -0.123 local terms energy: -90.830133 where: bonds (distance) C4'-P energy: -15.043 bonds (distance) P-C4' energy: -17.352 flat angles C4'-P-C4' energy: -20.337 flat angles P-C4'-P energy: -12.854 tors. eta vs tors. theta energy: -25.244 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -286.088660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.088660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.309553 (E_RNA) where: Base-Base interactions energy: -198.848 where: short stacking energy: -82.466 Base-Backbone interact. energy: 0.044 local terms energy: -87.505758 where: bonds (distance) C4'-P energy: -17.438 bonds (distance) P-C4' energy: -13.077 flat angles C4'-P-C4' energy: -16.254 flat angles P-C4'-P energy: -12.160 tors. eta vs tors. theta energy: -28.577 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: 73 Temperature: 1.150000 Total energy: -292.505558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.505558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.647011 (E_RNA) where: Base-Base interactions energy: -199.244 where: short stacking energy: -85.193 Base-Backbone interact. energy: -0.077 local terms energy: -93.326003 where: bonds (distance) C4'-P energy: -19.593 bonds (distance) P-C4' energy: -16.708 flat angles C4'-P-C4' energy: -20.118 flat angles P-C4'-P energy: -9.736 tors. eta vs tors. theta energy: -27.171 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -274.695184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.695184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.037372 (E_RNA) where: Base-Base interactions energy: -181.134 where: short stacking energy: -78.045 Base-Backbone interact. energy: -0.002 local terms energy: -93.901725 where: bonds (distance) C4'-P energy: -17.326 bonds (distance) P-C4' energy: -19.531 flat angles C4'-P-C4' energy: -18.431 flat angles P-C4'-P energy: -13.324 tors. eta vs tors. theta energy: -25.289 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -277.001894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.001894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.298942 (E_RNA) where: Base-Base interactions energy: -192.165 where: short stacking energy: -82.730 Base-Backbone interact. energy: -0.089 local terms energy: -85.044812 where: bonds (distance) C4'-P energy: -16.473 bonds (distance) P-C4' energy: -19.442 flat angles C4'-P-C4' energy: -16.370 flat angles P-C4'-P energy: -10.243 tors. eta vs tors. theta energy: -22.516 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -257.075844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.075844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.271341 (E_RNA) where: Base-Base interactions energy: -177.832 where: short stacking energy: -74.755 Base-Backbone interact. energy: -0.243 local terms energy: -79.196498 where: bonds (distance) C4'-P energy: -14.934 bonds (distance) P-C4' energy: -19.038 flat angles C4'-P-C4' energy: -17.891 flat angles P-C4'-P energy: -3.043 tors. eta vs tors. theta energy: -24.290 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: 10, replica: 5 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -229.534870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.534870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.201121 (E_RNA) where: Base-Base interactions energy: -157.194 where: short stacking energy: -61.295 Base-Backbone interact. energy: -0.014 local terms energy: -72.993416 where: bonds (distance) C4'-P energy: -10.131 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -11.250 flat angles P-C4'-P energy: -12.703 tors. eta vs tors. theta energy: -19.632 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -298.654238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.654238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.762254 (E_RNA) where: Base-Base interactions energy: -205.647 where: short stacking energy: -89.789 Base-Backbone interact. energy: -0.013 local terms energy: -93.102124 where: bonds (distance) C4'-P energy: -15.637 bonds (distance) P-C4' energy: -19.552 flat angles C4'-P-C4' energy: -20.238 flat angles P-C4'-P energy: -12.193 tors. eta vs tors. theta energy: -25.483 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: 9 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -301.845113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.845113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.071775 (E_RNA) where: Base-Base interactions energy: -208.656 where: short stacking energy: -88.400 Base-Backbone interact. energy: -0.254 local terms energy: -93.162470 where: bonds (distance) C4'-P energy: -19.456 bonds (distance) P-C4' energy: -14.851 flat angles C4'-P-C4' energy: -19.523 flat angles P-C4'-P energy: -12.526 tors. eta vs tors. theta energy: -26.807 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -292.091747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.091747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.131004 (E_RNA) where: Base-Base interactions energy: -205.821 where: short stacking energy: -88.643 Base-Backbone interact. energy: -0.170 local terms energy: -86.140099 where: bonds (distance) C4'-P energy: -14.602 bonds (distance) P-C4' energy: -17.397 flat angles C4'-P-C4' energy: -15.478 flat angles P-C4'-P energy: -12.689 tors. eta vs tors. theta energy: -25.975 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: 4 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -291.969092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.969092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.984882 (E_RNA) where: Base-Base interactions energy: -201.932 where: short stacking energy: -88.378 Base-Backbone interact. energy: -0.067 local terms energy: -89.986565 where: bonds (distance) C4'-P energy: -16.652 bonds (distance) P-C4' energy: -17.761 flat angles C4'-P-C4' energy: -17.416 flat angles P-C4'-P energy: -11.998 tors. eta vs tors. theta energy: -26.160 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: 8 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -285.289447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.289447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.029148 (E_RNA) where: Base-Base interactions energy: -200.940 where: short stacking energy: -88.803 Base-Backbone interact. energy: -0.000 local terms energy: -85.088699 where: bonds (distance) C4'-P energy: -15.119 bonds (distance) P-C4' energy: -17.431 flat angles C4'-P-C4' energy: -19.017 flat angles P-C4'-P energy: -8.532 tors. eta vs tors. theta energy: -24.989 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: 6, replica: 6 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -286.356316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.356316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.554810 (E_RNA) where: Base-Base interactions energy: -193.257 where: short stacking energy: -83.250 Base-Backbone interact. energy: -0.384 local terms energy: -92.914144 where: bonds (distance) C4'-P energy: -15.642 bonds (distance) P-C4' energy: -19.733 flat angles C4'-P-C4' energy: -18.649 flat angles P-C4'-P energy: -11.776 tors. eta vs tors. theta energy: -27.115 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -283.452133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.452133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.491595 (E_RNA) where: Base-Base interactions energy: -194.836 where: short stacking energy: -82.285 Base-Backbone interact. energy: -0.274 local terms energy: -88.381654 where: bonds (distance) C4'-P energy: -19.185 bonds (distance) P-C4' energy: -18.041 flat angles C4'-P-C4' energy: -18.885 flat angles P-C4'-P energy: -8.549 tors. eta vs tors. theta energy: -23.722 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: 8, replica: 3 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -272.874502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.874502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.276339 (E_RNA) where: Base-Base interactions energy: -190.983 where: short stacking energy: -84.063 Base-Backbone interact. energy: -0.250 local terms energy: -82.043338 where: bonds (distance) C4'-P energy: -13.410 bonds (distance) P-C4' energy: -11.666 flat angles C4'-P-C4' energy: -18.852 flat angles P-C4'-P energy: -14.156 tors. eta vs tors. theta energy: -23.959 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: 1 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -267.487258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.487258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.447996 (E_RNA) where: Base-Base interactions energy: -186.413 where: short stacking energy: -81.127 Base-Backbone interact. energy: -0.002 local terms energy: -82.032562 where: bonds (distance) C4'-P energy: -18.283 bonds (distance) P-C4' energy: -17.300 flat angles C4'-P-C4' energy: -14.461 flat angles P-C4'-P energy: -7.140 tors. eta vs tors. theta energy: -24.849 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -253.631958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.631958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.175983 (E_RNA) where: Base-Base interactions energy: -172.058 where: short stacking energy: -79.996 Base-Backbone interact. energy: -0.266 local terms energy: -81.851634 where: bonds (distance) C4'-P energy: -14.574 bonds (distance) P-C4' energy: -17.878 flat angles C4'-P-C4' energy: -17.990 flat angles P-C4'-P energy: -7.902 tors. eta vs tors. theta energy: -23.508 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: 1, replica: 7 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -306.795029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.795029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.806259 (E_RNA) where: Base-Base interactions energy: -216.596 where: short stacking energy: -95.387 Base-Backbone interact. energy: -0.049 local terms energy: -90.161156 where: bonds (distance) C4'-P energy: -10.773 bonds (distance) P-C4' energy: -18.104 flat angles C4'-P-C4' energy: -18.669 flat angles P-C4'-P energy: -13.359 tors. eta vs tors. theta energy: -29.256 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -300.639700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.639700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.678644 (E_RNA) where: Base-Base interactions energy: -209.162 where: short stacking energy: -94.697 Base-Backbone interact. energy: -0.103 local terms energy: -91.413874 where: bonds (distance) C4'-P energy: -16.146 bonds (distance) P-C4' energy: -17.684 flat angles C4'-P-C4' energy: -19.345 flat angles P-C4'-P energy: -11.675 tors. eta vs tors. theta energy: -26.564 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: 3, replica: 9 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -290.076020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.076020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.335611 (E_RNA) where: Base-Base interactions energy: -197.779 where: short stacking energy: -83.170 Base-Backbone interact. energy: -0.146 local terms energy: -92.410693 where: bonds (distance) C4'-P energy: -18.494 bonds (distance) P-C4' energy: -17.865 flat angles C4'-P-C4' energy: -19.820 flat angles P-C4'-P energy: -11.775 tors. eta vs tors. theta energy: -24.458 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -289.526606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.526606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.872817 (E_RNA) where: Base-Base interactions energy: -202.748 where: short stacking energy: -86.416 Base-Backbone interact. energy: -0.375 local terms energy: -86.750240 where: bonds (distance) C4'-P energy: -13.888 bonds (distance) P-C4' energy: -19.499 flat angles C4'-P-C4' energy: -20.578 flat angles P-C4'-P energy: -6.956 tors. eta vs tors. theta energy: -25.830 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: 75 Temperature: 1.100000 Total energy: -285.696600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.696600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.768081 (E_RNA) where: Base-Base interactions energy: -195.163 where: short stacking energy: -81.247 Base-Backbone interact. energy: -0.597 local terms energy: -90.007698 where: bonds (distance) C4'-P energy: -17.769 bonds (distance) P-C4' energy: -15.859 flat angles C4'-P-C4' energy: -16.287 flat angles P-C4'-P energy: -13.331 tors. eta vs tors. theta energy: -26.762 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: 10 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -286.851349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.851349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.981052 (E_RNA) where: Base-Base interactions energy: -202.363 where: short stacking energy: -82.192 Base-Backbone interact. energy: -0.002 local terms energy: -84.616026 where: bonds (distance) C4'-P energy: -11.142 bonds (distance) P-C4' energy: -17.933 flat angles C4'-P-C4' energy: -18.982 flat angles P-C4'-P energy: -13.905 tors. eta vs tors. theta energy: -22.654 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -282.162003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.162003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.332111 (E_RNA) where: Base-Base interactions energy: -193.905 where: short stacking energy: -81.552 Base-Backbone interact. energy: -0.009 local terms energy: -88.418845 where: bonds (distance) C4'-P energy: -13.406 bonds (distance) P-C4' energy: -19.612 flat angles C4'-P-C4' energy: -13.735 flat angles P-C4'-P energy: -14.768 tors. eta vs tors. theta energy: -26.897 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -275.654123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.654123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.985758 (E_RNA) where: Base-Base interactions energy: -190.774 where: short stacking energy: -81.843 Base-Backbone interact. energy: -0.057 local terms energy: -85.154395 where: bonds (distance) C4'-P energy: -16.075 bonds (distance) P-C4' energy: -12.028 flat angles C4'-P-C4' energy: -17.161 flat angles P-C4'-P energy: -13.928 tors. eta vs tors. theta energy: -25.962 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: 3 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -267.019012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.019012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.128650 (E_RNA) where: Base-Base interactions energy: -189.133 where: short stacking energy: -75.954 Base-Backbone interact. energy: -0.004 local terms energy: -77.991434 where: bonds (distance) C4'-P energy: -11.996 bonds (distance) P-C4' energy: -15.512 flat angles C4'-P-C4' energy: -16.610 flat angles P-C4'-P energy: -8.782 tors. eta vs tors. theta energy: -25.092 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: 75 Temperature: 1.350000 Total energy: -260.085031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.085031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.313516 (E_RNA) where: Base-Base interactions energy: -193.985 where: short stacking energy: -83.690 Base-Backbone interact. energy: -0.110 local terms energy: -66.218088 where: bonds (distance) C4'-P energy: -6.562 bonds (distance) P-C4' energy: -11.636 flat angles C4'-P-C4' energy: -17.131 flat angles P-C4'-P energy: -5.707 tors. eta vs tors. theta energy: -25.183 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: 7 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -303.489725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.489725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.591142 (E_RNA) where: Base-Base interactions energy: -212.043 where: short stacking energy: -92.789 Base-Backbone interact. energy: -0.009 local terms energy: -91.539308 where: bonds (distance) C4'-P energy: -15.689 bonds (distance) P-C4' energy: -18.487 flat angles C4'-P-C4' energy: -18.575 flat angles P-C4'-P energy: -10.188 tors. eta vs tors. theta energy: -28.599 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: 2 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -296.461158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.461158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.496909 (E_RNA) where: Base-Base interactions energy: -214.210 where: short stacking energy: -90.651 Base-Backbone interact. energy: -0.158 local terms energy: -82.128140 where: bonds (distance) C4'-P energy: -16.330 bonds (distance) P-C4' energy: -8.906 flat angles C4'-P-C4' energy: -19.050 flat angles P-C4'-P energy: -11.739 tors. eta vs tors. theta energy: -26.103 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: 8 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -291.606625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.606625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.676019 (E_RNA) where: Base-Base interactions energy: -201.449 where: short stacking energy: -86.372 Base-Backbone interact. energy: -0.461 local terms energy: -89.765560 where: bonds (distance) C4'-P energy: -14.438 bonds (distance) P-C4' energy: -16.638 flat angles C4'-P-C4' energy: -19.114 flat angles P-C4'-P energy: -14.555 tors. eta vs tors. theta energy: -25.020 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -288.840739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.840739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.192919 (E_RNA) where: Base-Base interactions energy: -196.199 where: short stacking energy: -82.598 Base-Backbone interact. energy: -0.759 local terms energy: -92.235104 where: bonds (distance) C4'-P energy: -18.270 bonds (distance) P-C4' energy: -16.704 flat angles C4'-P-C4' energy: -18.025 flat angles P-C4'-P energy: -15.044 tors. eta vs tors. theta energy: -24.192 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: 5, replica: 10 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -286.933462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.933462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.042414 (E_RNA) where: Base-Base interactions energy: -200.869 where: short stacking energy: -87.269 Base-Backbone interact. energy: -0.104 local terms energy: -86.068949 where: bonds (distance) C4'-P energy: -15.199 bonds (distance) P-C4' energy: -15.475 flat angles C4'-P-C4' energy: -17.558 flat angles P-C4'-P energy: -11.406 tors. eta vs tors. theta energy: -26.431 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -281.631028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.631028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.737913 (E_RNA) where: Base-Base interactions energy: -200.925 where: short stacking energy: -85.856 Base-Backbone interact. energy: -0.172 local terms energy: -80.641514 where: bonds (distance) C4'-P energy: -16.928 bonds (distance) P-C4' energy: -13.778 flat angles C4'-P-C4' energy: -15.301 flat angles P-C4'-P energy: -6.569 tors. eta vs tors. theta energy: -28.065 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -278.858213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.858213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.984256 (E_RNA) where: Base-Base interactions energy: -184.934 where: short stacking energy: -81.303 Base-Backbone interact. energy: -0.001 local terms energy: -94.048551 where: bonds (distance) C4'-P energy: -16.486 bonds (distance) P-C4' energy: -18.286 flat angles C4'-P-C4' energy: -21.129 flat angles P-C4'-P energy: -10.742 tors. eta vs tors. theta energy: -27.404 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -253.874246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.874246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.492071 (E_RNA) where: Base-Base interactions energy: -182.794 where: short stacking energy: -77.206 Base-Backbone interact. energy: -0.685 local terms energy: -71.013285 where: bonds (distance) C4'-P energy: -18.118 bonds (distance) P-C4' energy: -14.207 flat angles C4'-P-C4' energy: -14.616 flat angles P-C4'-P energy: -2.647 tors. eta vs tors. theta energy: -21.426 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -270.320181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.320181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.873795 (E_RNA) where: Base-Base interactions energy: -187.370 where: short stacking energy: -78.948 Base-Backbone interact. energy: -0.001 local terms energy: -83.502073 where: bonds (distance) C4'-P energy: -19.772 bonds (distance) P-C4' energy: -14.207 flat angles C4'-P-C4' energy: -11.662 flat angles P-C4'-P energy: -11.472 tors. eta vs tors. theta energy: -26.389 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -260.252839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.252839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.536633 (E_RNA) where: Base-Base interactions energy: -180.648 where: short stacking energy: -73.798 Base-Backbone interact. energy: -0.003 local terms energy: -79.885743 where: bonds (distance) C4'-P energy: -8.285 bonds (distance) P-C4' energy: -17.816 flat angles C4'-P-C4' energy: -19.326 flat angles P-C4'-P energy: -7.626 tors. eta vs tors. theta energy: -26.834 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -305.527952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.527952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.664631 (E_RNA) where: Base-Base interactions energy: -208.140 where: short stacking energy: -90.428 Base-Backbone interact. energy: -0.072 local terms energy: -97.452204 where: bonds (distance) C4'-P energy: -18.325 bonds (distance) P-C4' energy: -20.778 flat angles C4'-P-C4' energy: -19.428 flat angles P-C4'-P energy: -12.270 tors. eta vs tors. theta energy: -26.651 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -293.538880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.538880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.575701 (E_RNA) where: Base-Base interactions energy: -203.787 where: short stacking energy: -87.152 Base-Backbone interact. energy: -0.000 local terms energy: -89.788207 where: bonds (distance) C4'-P energy: -14.764 bonds (distance) P-C4' energy: -17.413 flat angles C4'-P-C4' energy: -17.963 flat angles P-C4'-P energy: -10.301 tors. eta vs tors. theta energy: -29.347 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: 2 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -290.799054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.799054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.890648 (E_RNA) where: Base-Base interactions energy: -201.097 where: short stacking energy: -83.882 Base-Backbone interact. energy: -0.231 local terms energy: -89.562094 where: bonds (distance) C4'-P energy: -17.069 bonds (distance) P-C4' energy: -15.638 flat angles C4'-P-C4' energy: -19.160 flat angles P-C4'-P energy: -12.409 tors. eta vs tors. theta energy: -25.286 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: 77 Temperature: 1.050000 Total energy: -290.674623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.674623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.925691 (E_RNA) where: Base-Base interactions energy: -206.334 where: short stacking energy: -89.736 Base-Backbone interact. energy: -0.330 local terms energy: -84.261541 where: bonds (distance) C4'-P energy: -16.710 bonds (distance) P-C4' energy: -20.079 flat angles C4'-P-C4' energy: -18.395 flat angles P-C4'-P energy: -1.476 tors. eta vs tors. theta energy: -27.601 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -293.295738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.295738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.354115 (E_RNA) where: Base-Base interactions energy: -191.790 where: short stacking energy: -81.206 Base-Backbone interact. energy: -0.110 local terms energy: -101.453943 where: bonds (distance) C4'-P energy: -19.128 bonds (distance) P-C4' energy: -20.165 flat angles C4'-P-C4' energy: -18.220 flat angles P-C4'-P energy: -14.890 tors. eta vs tors. theta energy: -29.051 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: 6 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -274.387711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.387711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.645656 (E_RNA) where: Base-Base interactions energy: -192.021 where: short stacking energy: -74.826 Base-Backbone interact. energy: -0.086 local terms energy: -82.539447 where: bonds (distance) C4'-P energy: -14.670 bonds (distance) P-C4' energy: -15.099 flat angles C4'-P-C4' energy: -18.766 flat angles P-C4'-P energy: -11.164 tors. eta vs tors. theta energy: -22.841 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: 4 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -270.450595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.450595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.575230 (E_RNA) where: Base-Base interactions energy: -186.065 where: short stacking energy: -78.230 Base-Backbone interact. energy: -0.002 local terms energy: -84.507812 where: bonds (distance) C4'-P energy: -13.874 bonds (distance) P-C4' energy: -17.100 flat angles C4'-P-C4' energy: -15.860 flat angles P-C4'-P energy: -9.551 tors. eta vs tors. theta energy: -28.123 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -276.838797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.838797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.052218 (E_RNA) where: Base-Base interactions energy: -191.877 where: short stacking energy: -83.536 Base-Backbone interact. energy: -0.123 local terms energy: -85.052100 where: bonds (distance) C4'-P energy: -16.516 bonds (distance) P-C4' energy: -15.905 flat angles C4'-P-C4' energy: -13.487 flat angles P-C4'-P energy: -14.851 tors. eta vs tors. theta energy: -24.293 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -273.388142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.388142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.431461 (E_RNA) where: Base-Base interactions energy: -192.914 where: short stacking energy: -80.529 Base-Backbone interact. energy: 2.072 local terms energy: -82.588989 where: bonds (distance) C4'-P energy: -13.602 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -14.734 flat angles P-C4'-P energy: -7.915 tors. eta vs tors. theta energy: -25.930 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -262.711270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.711270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.377637 (E_RNA) where: Base-Base interactions energy: -180.188 where: short stacking energy: -82.269 Base-Backbone interact. energy: -0.009 local terms energy: -83.180687 where: bonds (distance) C4'-P energy: -13.986 bonds (distance) P-C4' energy: -18.845 flat angles C4'-P-C4' energy: -14.458 flat angles P-C4'-P energy: -9.357 tors. eta vs tors. theta energy: -26.535 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -300.715352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.715352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.786704 (E_RNA) where: Base-Base interactions energy: -209.367 where: short stacking energy: -91.620 Base-Backbone interact. energy: -0.001 local terms energy: -91.419336 where: bonds (distance) C4'-P energy: -19.178 bonds (distance) P-C4' energy: -18.182 flat angles C4'-P-C4' energy: -18.352 flat angles P-C4'-P energy: -13.608 tors. eta vs tors. theta energy: -22.099 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -294.975804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.975804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.184343 (E_RNA) where: Base-Base interactions energy: -203.336 where: short stacking energy: -86.130 Base-Backbone interact. energy: -0.014 local terms energy: -91.835108 where: bonds (distance) C4'-P energy: -18.611 bonds (distance) P-C4' energy: -18.967 flat angles C4'-P-C4' energy: -18.750 flat angles P-C4'-P energy: -11.148 tors. eta vs tors. theta energy: -24.359 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: 2 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -297.573234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.573234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.648795 (E_RNA) where: Base-Base interactions energy: -205.528 where: short stacking energy: -94.719 Base-Backbone interact. energy: -0.001 local terms energy: -92.120278 where: bonds (distance) C4'-P energy: -18.042 bonds (distance) P-C4' energy: -15.309 flat angles C4'-P-C4' energy: -19.536 flat angles P-C4'-P energy: -10.800 tors. eta vs tors. theta energy: -28.433 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: 10 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -284.776421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.776421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.818586 (E_RNA) where: Base-Base interactions energy: -202.948 where: short stacking energy: -84.015 Base-Backbone interact. energy: -0.047 local terms energy: -81.824155 where: bonds (distance) C4'-P energy: -8.161 bonds (distance) P-C4' energy: -19.327 flat angles C4'-P-C4' energy: -18.414 flat angles P-C4'-P energy: -12.127 tors. eta vs tors. theta energy: -23.795 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -288.422537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.422537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.432577 (E_RNA) where: Base-Base interactions energy: -197.264 where: short stacking energy: -85.353 Base-Backbone interact. energy: -0.167 local terms energy: -91.001519 where: bonds (distance) C4'-P energy: -16.846 bonds (distance) P-C4' energy: -13.762 flat angles C4'-P-C4' energy: -19.312 flat angles P-C4'-P energy: -12.119 tors. eta vs tors. theta energy: -28.962 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -284.000247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.000247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.135961 (E_RNA) where: Base-Base interactions energy: -197.582 where: short stacking energy: -78.817 Base-Backbone interact. energy: -0.681 local terms energy: -85.872786 where: bonds (distance) C4'-P energy: -12.892 bonds (distance) P-C4' energy: -15.352 flat angles C4'-P-C4' energy: -19.387 flat angles P-C4'-P energy: -12.447 tors. eta vs tors. theta energy: -25.794 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: 5 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -273.271144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.271144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.493994 (E_RNA) where: Base-Base interactions energy: -195.638 where: short stacking energy: -82.341 Base-Backbone interact. energy: -0.007 local terms energy: -77.849070 where: bonds (distance) C4'-P energy: -12.273 bonds (distance) P-C4' energy: -10.741 flat angles C4'-P-C4' energy: -20.168 flat angles P-C4'-P energy: -10.576 tors. eta vs tors. theta energy: -24.091 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: 4 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -273.641274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.641274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.030799 (E_RNA) where: Base-Base interactions energy: -182.290 where: short stacking energy: -76.759 Base-Backbone interact. energy: 0.862 local terms energy: -92.603684 where: bonds (distance) C4'-P energy: -18.039 bonds (distance) P-C4' energy: -17.544 flat angles C4'-P-C4' energy: -18.597 flat angles P-C4'-P energy: -13.458 tors. eta vs tors. theta energy: -24.965 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -269.746762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.746762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.206484 (E_RNA) where: Base-Base interactions energy: -184.627 where: short stacking energy: -77.005 Base-Backbone interact. energy: -0.086 local terms energy: -85.493452 where: bonds (distance) C4'-P energy: -17.070 bonds (distance) P-C4' energy: -12.243 flat angles C4'-P-C4' energy: -16.136 flat angles P-C4'-P energy: -15.682 tors. eta vs tors. theta energy: -24.363 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -264.564936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.564936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.571880 (E_RNA) where: Base-Base interactions energy: -186.608 where: short stacking energy: -78.747 Base-Backbone interact. energy: -0.009 local terms energy: -77.955155 where: bonds (distance) C4'-P energy: -16.560 bonds (distance) P-C4' energy: -16.628 flat angles C4'-P-C4' energy: -13.586 flat angles P-C4'-P energy: -7.771 tors. eta vs tors. theta energy: -23.410 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -300.862037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.862037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.979887 (E_RNA) where: Base-Base interactions energy: -209.244 where: short stacking energy: -90.833 Base-Backbone interact. energy: -0.001 local terms energy: -91.734917 where: bonds (distance) C4'-P energy: -10.475 bonds (distance) P-C4' energy: -19.700 flat angles C4'-P-C4' energy: -20.918 flat angles P-C4'-P energy: -13.672 tors. eta vs tors. theta energy: -26.970 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -293.133265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.133265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.175611 (E_RNA) where: Base-Base interactions energy: -202.770 where: short stacking energy: -87.211 Base-Backbone interact. energy: -0.305 local terms energy: -90.100972 where: bonds (distance) C4'-P energy: -16.749 bonds (distance) P-C4' energy: -16.075 flat angles C4'-P-C4' energy: -19.635 flat angles P-C4'-P energy: -13.008 tors. eta vs tors. theta energy: -24.633 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -291.115033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.115033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.157791 (E_RNA) where: Base-Base interactions energy: -198.655 where: short stacking energy: -83.040 Base-Backbone interact. energy: -1.299 local terms energy: -91.203725 where: bonds (distance) C4'-P energy: -17.843 bonds (distance) P-C4' energy: -15.033 flat angles C4'-P-C4' energy: -19.865 flat angles P-C4'-P energy: -13.593 tors. eta vs tors. theta energy: -24.868 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -292.556752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.556752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.598171 (E_RNA) where: Base-Base interactions energy: -206.490 where: short stacking energy: -89.093 Base-Backbone interact. energy: -0.005 local terms energy: -86.103675 where: bonds (distance) C4'-P energy: -17.008 bonds (distance) P-C4' energy: -15.937 flat angles C4'-P-C4' energy: -14.154 flat angles P-C4'-P energy: -11.065 tors. eta vs tors. theta energy: -27.940 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -289.416406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.416406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.586705 (E_RNA) where: Base-Base interactions energy: -198.771 where: short stacking energy: -86.781 Base-Backbone interact. energy: -0.010 local terms energy: -90.805625 where: bonds (distance) C4'-P energy: -18.167 bonds (distance) P-C4' energy: -18.060 flat angles C4'-P-C4' energy: -18.577 flat angles P-C4'-P energy: -9.772 tors. eta vs tors. theta energy: -26.230 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -278.404358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.404358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.762708 (E_RNA) where: Base-Base interactions energy: -187.357 where: short stacking energy: -77.239 Base-Backbone interact. energy: -0.694 local terms energy: -90.710994 where: bonds (distance) C4'-P energy: -14.683 bonds (distance) P-C4' energy: -17.840 flat angles C4'-P-C4' energy: -19.943 flat angles P-C4'-P energy: -11.735 tors. eta vs tors. theta energy: -26.511 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -279.445133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.445133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.922333 (E_RNA) where: Base-Base interactions energy: -193.738 where: short stacking energy: -86.578 Base-Backbone interact. energy: -0.171 local terms energy: -86.013571 where: bonds (distance) C4'-P energy: -18.154 bonds (distance) P-C4' energy: -18.538 flat angles C4'-P-C4' energy: -13.003 flat angles P-C4'-P energy: -8.154 tors. eta vs tors. theta energy: -28.164 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -274.814135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.814135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.918699 (E_RNA) where: Base-Base interactions energy: -192.073 where: short stacking energy: -81.819 Base-Backbone interact. energy: -0.639 local terms energy: -82.206966 where: bonds (distance) C4'-P energy: -15.328 bonds (distance) P-C4' energy: -9.912 flat angles C4'-P-C4' energy: -18.606 flat angles P-C4'-P energy: -11.756 tors. eta vs tors. theta energy: -26.605 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -269.121916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.121916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.135752 (E_RNA) where: Base-Base interactions energy: -186.507 where: short stacking energy: -76.269 Base-Backbone interact. energy: -0.000 local terms energy: -82.628853 where: bonds (distance) C4'-P energy: -16.549 bonds (distance) P-C4' energy: -15.982 flat angles C4'-P-C4' energy: -20.008 flat angles P-C4'-P energy: -4.911 tors. eta vs tors. theta energy: -25.179 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -274.472775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.472775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.472775 (E_RNA) where: Base-Base interactions energy: -199.133 where: short stacking energy: -78.705 Base-Backbone interact. energy: -0.619 local terms energy: -74.721290 where: bonds (distance) C4'-P energy: -10.893 bonds (distance) P-C4' energy: -13.957 flat angles C4'-P-C4' energy: -14.605 flat angles P-C4'-P energy: -10.877 tors. eta vs tors. theta energy: -24.390 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: 1, replica: 2 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -298.031142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.031142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.039842 (E_RNA) where: Base-Base interactions energy: -206.502 where: short stacking energy: -89.531 Base-Backbone interact. energy: -0.705 local terms energy: -90.833235 where: bonds (distance) C4'-P energy: -12.760 bonds (distance) P-C4' energy: -18.582 flat angles C4'-P-C4' energy: -19.204 flat angles P-C4'-P energy: -12.210 tors. eta vs tors. theta energy: -28.077 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -297.991215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.991215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.056408 (E_RNA) where: Base-Base interactions energy: -205.060 where: short stacking energy: -86.702 Base-Backbone interact. energy: 0.310 local terms energy: -93.306448 where: bonds (distance) C4'-P energy: -19.612 bonds (distance) P-C4' energy: -19.234 flat angles C4'-P-C4' energy: -15.040 flat angles P-C4'-P energy: -14.667 tors. eta vs tors. theta energy: -24.752 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: 7 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -302.219541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.219541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.364966 (E_RNA) where: Base-Base interactions energy: -209.235 where: short stacking energy: -86.798 Base-Backbone interact. energy: -0.001 local terms energy: -93.128937 where: bonds (distance) C4'-P energy: -15.134 bonds (distance) P-C4' energy: -21.497 flat angles C4'-P-C4' energy: -19.237 flat angles P-C4'-P energy: -11.660 tors. eta vs tors. theta energy: -25.601 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -290.293001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.293001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.485238 (E_RNA) where: Base-Base interactions energy: -199.914 where: short stacking energy: -84.861 Base-Backbone interact. energy: -0.714 local terms energy: -89.857363 where: bonds (distance) C4'-P energy: -15.501 bonds (distance) P-C4' energy: -17.214 flat angles C4'-P-C4' energy: -21.839 flat angles P-C4'-P energy: -15.054 tors. eta vs tors. theta energy: -20.251 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -285.185013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.185013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.252188 (E_RNA) where: Base-Base interactions energy: -195.329 where: short stacking energy: -81.290 Base-Backbone interact. energy: -0.183 local terms energy: -89.740032 where: bonds (distance) C4'-P energy: -17.724 bonds (distance) P-C4' energy: -14.088 flat angles C4'-P-C4' energy: -18.035 flat angles P-C4'-P energy: -13.133 tors. eta vs tors. theta energy: -26.760 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -281.564180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.564180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.069334 (E_RNA) where: Base-Base interactions energy: -193.605 where: short stacking energy: -85.915 Base-Backbone interact. energy: -0.002 local terms energy: -88.461894 where: bonds (distance) C4'-P energy: -12.102 bonds (distance) P-C4' energy: -17.924 flat angles C4'-P-C4' energy: -16.035 flat angles P-C4'-P energy: -15.854 tors. eta vs tors. theta energy: -26.547 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -277.606487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.606487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.763537 (E_RNA) where: Base-Base interactions energy: -188.351 where: short stacking energy: -76.804 Base-Backbone interact. energy: -0.004 local terms energy: -89.408628 where: bonds (distance) C4'-P energy: -18.901 bonds (distance) P-C4' energy: -15.874 flat angles C4'-P-C4' energy: -18.226 flat angles P-C4'-P energy: -11.991 tors. eta vs tors. theta energy: -24.417 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -271.114098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.114098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.464698 (E_RNA) where: Base-Base interactions energy: -187.865 where: short stacking energy: -87.648 Base-Backbone interact. energy: -0.006 local terms energy: -83.593663 where: bonds (distance) C4'-P energy: -13.414 bonds (distance) P-C4' energy: -17.280 flat angles C4'-P-C4' energy: -17.244 flat angles P-C4'-P energy: -9.895 tors. eta vs tors. theta energy: -25.762 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: 1 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -267.870459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.870459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.158996 (E_RNA) where: Base-Base interactions energy: -189.853 where: short stacking energy: -80.339 Base-Backbone interact. energy: -0.078 local terms energy: -78.227656 where: bonds (distance) C4'-P energy: -16.826 bonds (distance) P-C4' energy: -9.819 flat angles C4'-P-C4' energy: -16.909 flat angles P-C4'-P energy: -9.760 tors. eta vs tors. theta energy: -24.913 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -274.754618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.754618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.081842 (E_RNA) where: Base-Base interactions energy: -194.538 where: short stacking energy: -83.931 Base-Backbone interact. energy: -0.062 local terms energy: -80.482524 where: bonds (distance) C4'-P energy: -13.269 bonds (distance) P-C4' energy: -16.136 flat angles C4'-P-C4' energy: -16.262 flat angles P-C4'-P energy: -8.428 tors. eta vs tors. theta energy: -26.387 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -306.219409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.219409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.349731 (E_RNA) where: Base-Base interactions energy: -207.506 where: short stacking energy: -89.682 Base-Backbone interact. energy: -0.099 local terms energy: -98.744930 where: bonds (distance) C4'-P energy: -16.764 bonds (distance) P-C4' energy: -19.721 flat angles C4'-P-C4' energy: -21.140 flat angles P-C4'-P energy: -13.289 tors. eta vs tors. theta energy: -27.831 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: 7 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -294.247953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.247953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.465036 (E_RNA) where: Base-Base interactions energy: -204.951 where: short stacking energy: -87.700 Base-Backbone interact. energy: -0.045 local terms energy: -89.469624 where: bonds (distance) C4'-P energy: -17.183 bonds (distance) P-C4' energy: -18.089 flat angles C4'-P-C4' energy: -20.390 flat angles P-C4'-P energy: -7.335 tors. eta vs tors. theta energy: -26.473 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -292.988536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.988536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.391567 (E_RNA) where: Base-Base interactions energy: -196.031 where: short stacking energy: -84.821 Base-Backbone interact. energy: -0.189 local terms energy: -97.171406 where: bonds (distance) C4'-P energy: -18.195 bonds (distance) P-C4' energy: -16.614 flat angles C4'-P-C4' energy: -20.188 flat angles P-C4'-P energy: -13.807 tors. eta vs tors. theta energy: -28.368 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -292.177460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.177460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.309719 (E_RNA) where: Base-Base interactions energy: -202.075 where: short stacking energy: -89.701 Base-Backbone interact. energy: -0.105 local terms energy: -90.130481 where: bonds (distance) C4'-P energy: -15.650 bonds (distance) P-C4' energy: -19.737 flat angles C4'-P-C4' energy: -20.029 flat angles P-C4'-P energy: -7.472 tors. eta vs tors. theta energy: -27.242 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -284.798340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.798340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.884315 (E_RNA) where: Base-Base interactions energy: -203.224 where: short stacking energy: -87.757 Base-Backbone interact. energy: 0.937 local terms energy: -82.597388 where: bonds (distance) C4'-P energy: -12.794 bonds (distance) P-C4' energy: -15.133 flat angles C4'-P-C4' energy: -18.437 flat angles P-C4'-P energy: -8.504 tors. eta vs tors. theta energy: -27.730 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -284.001727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.001727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.192796 (E_RNA) where: Base-Base interactions energy: -196.212 where: short stacking energy: -85.232 Base-Backbone interact. energy: -0.874 local terms energy: -87.107054 where: bonds (distance) C4'-P energy: -15.990 bonds (distance) P-C4' energy: -17.785 flat angles C4'-P-C4' energy: -15.399 flat angles P-C4'-P energy: -11.355 tors. eta vs tors. theta energy: -26.578 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: 5 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -276.959580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.959580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.301880 (E_RNA) where: Base-Base interactions energy: -190.166 where: short stacking energy: -82.971 Base-Backbone interact. energy: -0.002 local terms energy: -87.134048 where: bonds (distance) C4'-P energy: -18.337 bonds (distance) P-C4' energy: -14.025 flat angles C4'-P-C4' energy: -16.393 flat angles P-C4'-P energy: -11.641 tors. eta vs tors. theta energy: -26.739 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: 1 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -265.581846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.581846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.947272 (E_RNA) where: Base-Base interactions energy: -187.263 where: short stacking energy: -79.457 Base-Backbone interact. energy: -0.058 local terms energy: -78.626290 where: bonds (distance) C4'-P energy: -9.650 bonds (distance) P-C4' energy: -15.436 flat angles C4'-P-C4' energy: -15.748 flat angles P-C4'-P energy: -10.019 tors. eta vs tors. theta energy: -27.774 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -280.140704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.140704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.544693 (E_RNA) where: Base-Base interactions energy: -190.230 where: short stacking energy: -81.023 Base-Backbone interact. energy: -0.024 local terms energy: -90.291228 where: bonds (distance) C4'-P energy: -15.639 bonds (distance) P-C4' energy: -15.834 flat angles C4'-P-C4' energy: -18.778 flat angles P-C4'-P energy: -13.740 tors. eta vs tors. theta energy: -26.300 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: 10, replica: 3 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -264.897901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.897901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.004661 (E_RNA) where: Base-Base interactions energy: -185.956 where: short stacking energy: -75.246 Base-Backbone interact. energy: -0.056 local terms energy: -78.992512 where: bonds (distance) C4'-P energy: -13.962 bonds (distance) P-C4' energy: -12.875 flat angles C4'-P-C4' energy: -17.652 flat angles P-C4'-P energy: -9.818 tors. eta vs tors. theta energy: -24.686 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: 1, replica: 2 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -304.233404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.233404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.351021 (E_RNA) where: Base-Base interactions energy: -206.065 where: short stacking energy: -90.879 Base-Backbone interact. energy: -0.004 local terms energy: -98.282661 where: bonds (distance) C4'-P energy: -19.731 bonds (distance) P-C4' energy: -19.926 flat angles C4'-P-C4' energy: -19.406 flat angles P-C4'-P energy: -10.855 tors. eta vs tors. theta energy: -28.364 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: 7 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -301.654532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.654532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.654532 (E_RNA) where: Base-Base interactions energy: -204.704 where: short stacking energy: -81.601 Base-Backbone interact. energy: -0.001 local terms energy: -96.949116 where: bonds (distance) C4'-P energy: -18.699 bonds (distance) P-C4' energy: -20.448 flat angles C4'-P-C4' energy: -18.803 flat angles P-C4'-P energy: -13.672 tors. eta vs tors. theta energy: -25.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -291.152374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.152374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.672712 (E_RNA) where: Base-Base interactions energy: -195.412 where: short stacking energy: -86.192 Base-Backbone interact. energy: -0.071 local terms energy: -96.189581 where: bonds (distance) C4'-P energy: -15.911 bonds (distance) P-C4' energy: -19.540 flat angles C4'-P-C4' energy: -21.191 flat angles P-C4'-P energy: -11.429 tors. eta vs tors. theta energy: -28.119 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: 8 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -286.108413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.108413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.488104 (E_RNA) where: Base-Base interactions energy: -197.418 where: short stacking energy: -86.030 Base-Backbone interact. energy: -0.716 local terms energy: -88.354730 where: bonds (distance) C4'-P energy: -16.922 bonds (distance) P-C4' energy: -15.036 flat angles C4'-P-C4' energy: -18.986 flat angles P-C4'-P energy: -13.118 tors. eta vs tors. theta energy: -24.293 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: 82 Temperature: 1.100000 Total energy: -285.611270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.611270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.777350 (E_RNA) where: Base-Base interactions energy: -201.766 where: short stacking energy: -87.301 Base-Backbone interact. energy: -0.003 local terms energy: -84.007931 where: bonds (distance) C4'-P energy: -16.359 bonds (distance) P-C4' energy: -15.125 flat angles C4'-P-C4' energy: -16.128 flat angles P-C4'-P energy: -9.892 tors. eta vs tors. theta energy: -26.503 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -286.518796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.518796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.661746 (E_RNA) where: Base-Base interactions energy: -200.790 where: short stacking energy: -88.243 Base-Backbone interact. energy: -0.114 local terms energy: -85.757776 where: bonds (distance) C4'-P energy: -18.653 bonds (distance) P-C4' energy: -13.673 flat angles C4'-P-C4' energy: -17.667 flat angles P-C4'-P energy: -11.697 tors. eta vs tors. theta energy: -24.068 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -278.655886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.655886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.416571 (E_RNA) where: Base-Base interactions energy: -184.455 where: short stacking energy: -85.964 Base-Backbone interact. energy: -0.005 local terms energy: -94.956397 where: bonds (distance) C4'-P energy: -15.141 bonds (distance) P-C4' energy: -18.509 flat angles C4'-P-C4' energy: -19.604 flat angles P-C4'-P energy: -14.387 tors. eta vs tors. theta energy: -27.315 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -269.866414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.866414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.394725 (E_RNA) where: Base-Base interactions energy: -185.203 where: short stacking energy: -75.035 Base-Backbone interact. energy: 0.083 local terms energy: -85.274709 where: bonds (distance) C4'-P energy: -16.577 bonds (distance) P-C4' energy: -17.134 flat angles C4'-P-C4' energy: -17.336 flat angles P-C4'-P energy: -10.426 tors. eta vs tors. theta energy: -23.802 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -261.459941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.459941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.513508 (E_RNA) where: Base-Base interactions energy: -190.364 where: short stacking energy: -80.273 Base-Backbone interact. energy: -0.020 local terms energy: -71.130044 where: bonds (distance) C4'-P energy: -11.406 bonds (distance) P-C4' energy: -16.055 flat angles C4'-P-C4' energy: -13.435 flat angles P-C4'-P energy: -5.109 tors. eta vs tors. theta energy: -25.124 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: 10, replica: 4 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -271.311659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.311659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.678479 (E_RNA) where: Base-Base interactions energy: -191.928 where: short stacking energy: -80.366 Base-Backbone interact. energy: -0.033 local terms energy: -79.717526 where: bonds (distance) C4'-P energy: -13.314 bonds (distance) P-C4' energy: -10.688 flat angles C4'-P-C4' energy: -18.030 flat angles P-C4'-P energy: -11.031 tors. eta vs tors. theta energy: -26.654 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: 2 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -304.373482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.373482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.405959 (E_RNA) where: Base-Base interactions energy: -204.352 where: short stacking energy: -86.909 Base-Backbone interact. energy: -0.094 local terms energy: -99.960334 where: bonds (distance) C4'-P energy: -18.080 bonds (distance) P-C4' energy: -19.949 flat angles C4'-P-C4' energy: -19.081 flat angles P-C4'-P energy: -13.893 tors. eta vs tors. theta energy: -28.958 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -294.128436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.128436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.499704 (E_RNA) where: Base-Base interactions energy: -201.505 where: short stacking energy: -93.627 Base-Backbone interact. energy: -0.001 local terms energy: -92.993681 where: bonds (distance) C4'-P energy: -17.311 bonds (distance) P-C4' energy: -17.123 flat angles C4'-P-C4' energy: -20.493 flat angles P-C4'-P energy: -14.062 tors. eta vs tors. theta energy: -24.005 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: 9 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -293.081523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.081523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.289488 (E_RNA) where: Base-Base interactions energy: -196.295 where: short stacking energy: -84.832 Base-Backbone interact. energy: -0.006 local terms energy: -96.988904 where: bonds (distance) C4'-P energy: -17.017 bonds (distance) P-C4' energy: -19.146 flat angles C4'-P-C4' energy: -19.975 flat angles P-C4'-P energy: -14.943 tors. eta vs tors. theta energy: -25.907 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -291.751542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.751542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.804174 (E_RNA) where: Base-Base interactions energy: -201.357 where: short stacking energy: -88.845 Base-Backbone interact. energy: -0.001 local terms energy: -90.445316 where: bonds (distance) C4'-P energy: -15.545 bonds (distance) P-C4' energy: -17.939 flat angles C4'-P-C4' energy: -19.697 flat angles P-C4'-P energy: -11.135 tors. eta vs tors. theta energy: -26.130 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -282.884992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.884992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.275458 (E_RNA) where: Base-Base interactions energy: -186.630 where: short stacking energy: -79.124 Base-Backbone interact. energy: -0.002 local terms energy: -96.643394 where: bonds (distance) C4'-P energy: -17.294 bonds (distance) P-C4' energy: -17.012 flat angles C4'-P-C4' energy: -19.746 flat angles P-C4'-P energy: -16.386 tors. eta vs tors. theta energy: -26.206 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -292.096300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.096300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.097793 (E_RNA) where: Base-Base interactions energy: -200.588 where: short stacking energy: -90.269 Base-Backbone interact. energy: -0.000 local terms energy: -91.509632 where: bonds (distance) C4'-P energy: -18.498 bonds (distance) P-C4' energy: -19.037 flat angles C4'-P-C4' energy: -16.155 flat angles P-C4'-P energy: -11.507 tors. eta vs tors. theta energy: -26.312 Dist. restrs. and SS energy: 0.001 (S_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: 83 Temperature: 1.200000 Total energy: -281.475955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.475955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.443919 (E_RNA) where: Base-Base interactions energy: -193.384 where: short stacking energy: -89.705 Base-Backbone interact. energy: 0.262 local terms energy: -89.321677 where: bonds (distance) C4'-P energy: -18.175 bonds (distance) P-C4' energy: -16.980 flat angles C4'-P-C4' energy: -16.950 flat angles P-C4'-P energy: -9.732 tors. eta vs tors. theta energy: -27.485 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: 8, replica: 3 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -275.022919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.022919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.579926 (E_RNA) where: Base-Base interactions energy: -184.407 where: short stacking energy: -82.329 Base-Backbone interact. energy: -0.000 local terms energy: -91.172703 where: bonds (distance) C4'-P energy: -17.816 bonds (distance) P-C4' energy: -17.209 flat angles C4'-P-C4' energy: -19.701 flat angles P-C4'-P energy: -9.515 tors. eta vs tors. theta energy: -26.932 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: 9, replica: 1 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -269.374592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.374592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.399775 (E_RNA) where: Base-Base interactions energy: -185.763 where: short stacking energy: -71.399 Base-Backbone interact. energy: -0.063 local terms energy: -83.574032 where: bonds (distance) C4'-P energy: -14.731 bonds (distance) P-C4' energy: -16.603 flat angles C4'-P-C4' energy: -21.117 flat angles P-C4'-P energy: -5.065 tors. eta vs tors. theta energy: -26.058 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: 10, replica: 4 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -263.922889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.922889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.228774 (E_RNA) where: Base-Base interactions energy: -186.888 where: short stacking energy: -83.710 Base-Backbone interact. energy: 0.080 local terms energy: -77.421341 where: bonds (distance) C4'-P energy: -11.746 bonds (distance) P-C4' energy: -12.090 flat angles C4'-P-C4' energy: -16.546 flat angles P-C4'-P energy: -12.090 tors. eta vs tors. theta energy: -24.950 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -302.988793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.988793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.239515 (E_RNA) where: Base-Base interactions energy: -204.610 where: short stacking energy: -92.542 Base-Backbone interact. energy: -0.041 local terms energy: -98.588470 where: bonds (distance) C4'-P energy: -18.585 bonds (distance) P-C4' energy: -18.178 flat angles C4'-P-C4' energy: -20.892 flat angles P-C4'-P energy: -13.930 tors. eta vs tors. theta energy: -27.003 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: 2 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -301.455109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.455109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.501177 (E_RNA) where: Base-Base interactions energy: -210.445 where: short stacking energy: -95.932 Base-Backbone interact. energy: -0.085 local terms energy: -90.970774 where: bonds (distance) C4'-P energy: -16.158 bonds (distance) P-C4' energy: -12.419 flat angles C4'-P-C4' energy: -21.892 flat angles P-C4'-P energy: -12.326 tors. eta vs tors. theta energy: -28.176 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -296.024256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.024256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.208194 (E_RNA) where: Base-Base interactions energy: -207.005 where: short stacking energy: -86.843 Base-Backbone interact. energy: -0.040 local terms energy: -89.162897 where: bonds (distance) C4'-P energy: -16.958 bonds (distance) P-C4' energy: -17.198 flat angles C4'-P-C4' energy: -19.898 flat angles P-C4'-P energy: -8.019 tors. eta vs tors. theta energy: -27.089 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -291.879229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.879229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.352422 (E_RNA) where: Base-Base interactions energy: -194.646 where: short stacking energy: -81.847 Base-Backbone interact. energy: -0.790 local terms energy: -96.916839 where: bonds (distance) C4'-P energy: -18.296 bonds (distance) P-C4' energy: -16.368 flat angles C4'-P-C4' energy: -18.710 flat angles P-C4'-P energy: -17.850 tors. eta vs tors. theta energy: -25.692 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: 5 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -287.795938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.795938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.818860 (E_RNA) where: Base-Base interactions energy: -201.116 where: short stacking energy: -85.259 Base-Backbone interact. energy: -0.117 local terms energy: -86.586305 where: bonds (distance) C4'-P energy: -13.112 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -16.399 flat angles P-C4'-P energy: -10.511 tors. eta vs tors. theta energy: -25.955 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -280.448456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.448456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.640960 (E_RNA) where: Base-Base interactions energy: -190.731 where: short stacking energy: -81.285 Base-Backbone interact. energy: -0.007 local terms energy: -89.903547 where: bonds (distance) C4'-P energy: -15.422 bonds (distance) P-C4' energy: -18.213 flat angles C4'-P-C4' energy: -14.407 flat angles P-C4'-P energy: -16.500 tors. eta vs tors. theta energy: -25.362 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: 3 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -274.619434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.619434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.884825 (E_RNA) where: Base-Base interactions energy: -192.263 where: short stacking energy: -80.889 Base-Backbone interact. energy: -0.004 local terms energy: -82.617866 where: bonds (distance) C4'-P energy: -18.610 bonds (distance) P-C4' energy: -15.588 flat angles C4'-P-C4' energy: -17.976 flat angles P-C4'-P energy: -5.772 tors. eta vs tors. theta energy: -24.672 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: 6 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -284.053931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.053931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.208501 (E_RNA) where: Base-Base interactions energy: -197.461 where: short stacking energy: -84.879 Base-Backbone interact. energy: -0.001 local terms energy: -86.747309 where: bonds (distance) C4'-P energy: -10.271 bonds (distance) P-C4' energy: -18.079 flat angles C4'-P-C4' energy: -21.759 flat angles P-C4'-P energy: -9.120 tors. eta vs tors. theta energy: -27.519 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: 4 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -248.735828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.735828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.651864 (E_RNA) where: Base-Base interactions energy: -170.195 where: short stacking energy: -69.414 Base-Backbone interact. energy: -0.290 local terms energy: -80.166828 where: bonds (distance) C4'-P energy: -11.825 bonds (distance) P-C4' energy: -18.427 flat angles C4'-P-C4' energy: -15.011 flat angles P-C4'-P energy: -11.209 tors. eta vs tors. theta energy: -23.695 Dist. restrs. and SS energy: 1.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -264.616578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.616578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.080543 (E_RNA) where: Base-Base interactions energy: -186.228 where: short stacking energy: -82.838 Base-Backbone interact. energy: -0.046 local terms energy: -78.807002 where: bonds (distance) C4'-P energy: -10.318 bonds (distance) P-C4' energy: -15.675 flat angles C4'-P-C4' energy: -17.066 flat angles P-C4'-P energy: -7.960 tors. eta vs tors. theta energy: -27.789 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: 7 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -302.571524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.571524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.844143 (E_RNA) where: Base-Base interactions energy: -205.670 where: short stacking energy: -90.234 Base-Backbone interact. energy: -0.266 local terms energy: -96.907820 where: bonds (distance) C4'-P energy: -18.991 bonds (distance) P-C4' energy: -17.772 flat angles C4'-P-C4' energy: -16.526 flat angles P-C4'-P energy: -14.752 tors. eta vs tors. theta energy: -28.866 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -299.882064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.882064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.037170 (E_RNA) where: Base-Base interactions energy: -206.437 where: short stacking energy: -89.856 Base-Backbone interact. energy: -0.711 local terms energy: -92.888465 where: bonds (distance) C4'-P energy: -18.912 bonds (distance) P-C4' energy: -17.526 flat angles C4'-P-C4' energy: -21.862 flat angles P-C4'-P energy: -9.828 tors. eta vs tors. theta energy: -24.760 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -292.002207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.002207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.163848 (E_RNA) where: Base-Base interactions energy: -200.806 where: short stacking energy: -87.341 Base-Backbone interact. energy: -0.210 local terms energy: -91.147769 where: bonds (distance) C4'-P energy: -19.621 bonds (distance) P-C4' energy: -16.961 flat angles C4'-P-C4' energy: -19.651 flat angles P-C4'-P energy: -8.475 tors. eta vs tors. theta energy: -26.440 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: 5 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -288.816802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.816802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.989598 (E_RNA) where: Base-Base interactions energy: -197.774 where: short stacking energy: -83.371 Base-Backbone interact. energy: -0.156 local terms energy: -91.058851 where: bonds (distance) C4'-P energy: -17.976 bonds (distance) P-C4' energy: -18.124 flat angles C4'-P-C4' energy: -20.197 flat angles P-C4'-P energy: -10.799 tors. eta vs tors. theta energy: -23.961 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -286.763414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.763414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.977313 (E_RNA) where: Base-Base interactions energy: -200.003 where: short stacking energy: -83.995 Base-Backbone interact. energy: -0.364 local terms energy: -86.610784 where: bonds (distance) C4'-P energy: -13.038 bonds (distance) P-C4' energy: -17.389 flat angles C4'-P-C4' energy: -20.897 flat angles P-C4'-P energy: -9.365 tors. eta vs tors. theta energy: -25.922 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -277.757753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.757753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.974494 (E_RNA) where: Base-Base interactions energy: -192.477 where: short stacking energy: -82.330 Base-Backbone interact. energy: -0.007 local terms energy: -85.490681 where: bonds (distance) C4'-P energy: -13.187 bonds (distance) P-C4' energy: -13.224 flat angles C4'-P-C4' energy: -20.452 flat angles P-C4'-P energy: -13.053 tors. eta vs tors. theta energy: -25.575 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -282.251098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.251098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.626861 (E_RNA) where: Base-Base interactions energy: -199.904 where: short stacking energy: -87.164 Base-Backbone interact. energy: -0.104 local terms energy: -82.618856 where: bonds (distance) C4'-P energy: -15.120 bonds (distance) P-C4' energy: -16.393 flat angles C4'-P-C4' energy: -18.411 flat angles P-C4'-P energy: -9.090 tors. eta vs tors. theta energy: -23.605 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -279.969379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.969379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.025692 (E_RNA) where: Base-Base interactions energy: -192.705 where: short stacking energy: -81.225 Base-Backbone interact. energy: -0.266 local terms energy: -87.054618 where: bonds (distance) C4'-P energy: -15.034 bonds (distance) P-C4' energy: -15.626 flat angles C4'-P-C4' energy: -18.459 flat angles P-C4'-P energy: -11.755 tors. eta vs tors. theta energy: -26.181 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: 9, replica: 4 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -243.288492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.288492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.661149 (E_RNA) where: Base-Base interactions energy: -175.291 where: short stacking energy: -71.914 Base-Backbone interact. energy: -0.250 local terms energy: -68.119557 where: bonds (distance) C4'-P energy: -11.193 bonds (distance) P-C4' energy: -15.956 flat angles C4'-P-C4' energy: -7.093 flat angles P-C4'-P energy: -13.058 tors. eta vs tors. theta energy: -20.820 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: 10, replica: 1 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -254.894153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.894153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.219814 (E_RNA) where: Base-Base interactions energy: -167.936 where: short stacking energy: -64.872 Base-Backbone interact. energy: -0.413 local terms energy: -86.870883 where: bonds (distance) C4'-P energy: -16.114 bonds (distance) P-C4' energy: -18.551 flat angles C4'-P-C4' energy: -16.932 flat angles P-C4'-P energy: -11.728 tors. eta vs tors. theta energy: -23.546 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -301.784220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.784220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.911500 (E_RNA) where: Base-Base interactions energy: -210.516 where: short stacking energy: -91.559 Base-Backbone interact. energy: -0.027 local terms energy: -91.368508 where: bonds (distance) C4'-P energy: -15.325 bonds (distance) P-C4' energy: -19.342 flat angles C4'-P-C4' energy: -20.964 flat angles P-C4'-P energy: -10.950 tors. eta vs tors. theta energy: -24.787 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -297.440598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.440598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.514195 (E_RNA) where: Base-Base interactions energy: -204.878 where: short stacking energy: -88.549 Base-Backbone interact. energy: -0.330 local terms energy: -92.305816 where: bonds (distance) C4'-P energy: -16.529 bonds (distance) P-C4' energy: -18.470 flat angles C4'-P-C4' energy: -19.500 flat angles P-C4'-P energy: -8.704 tors. eta vs tors. theta energy: -29.103 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -294.124367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.124367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.314608 (E_RNA) where: Base-Base interactions energy: -199.273 where: short stacking energy: -84.017 Base-Backbone interact. energy: -0.004 local terms energy: -95.037938 where: bonds (distance) C4'-P energy: -17.522 bonds (distance) P-C4' energy: -18.787 flat angles C4'-P-C4' energy: -21.622 flat angles P-C4'-P energy: -9.506 tors. eta vs tors. theta energy: -27.601 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -285.686357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.686357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.745948 (E_RNA) where: Base-Base interactions energy: -199.827 where: short stacking energy: -82.283 Base-Backbone interact. energy: -0.027 local terms energy: -85.891306 where: bonds (distance) C4'-P energy: -14.124 bonds (distance) P-C4' energy: -18.153 flat angles C4'-P-C4' energy: -14.635 flat angles P-C4'-P energy: -11.979 tors. eta vs tors. theta energy: -27.000 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -291.599617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.599617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.695953 (E_RNA) where: Base-Base interactions energy: -203.622 where: short stacking energy: -89.471 Base-Backbone interact. energy: -0.536 local terms energy: -87.537998 where: bonds (distance) C4'-P energy: -19.479 bonds (distance) P-C4' energy: -14.543 flat angles C4'-P-C4' energy: -17.440 flat angles P-C4'-P energy: -10.235 tors. eta vs tors. theta energy: -25.841 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -287.410785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.410785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.720963 (E_RNA) where: Base-Base interactions energy: -195.879 where: short stacking energy: -82.015 Base-Backbone interact. energy: -0.004 local terms energy: -91.838358 where: bonds (distance) C4'-P energy: -19.894 bonds (distance) P-C4' energy: -17.888 flat angles C4'-P-C4' energy: -22.645 flat angles P-C4'-P energy: -8.426 tors. eta vs tors. theta energy: -22.985 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -285.382446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.382446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.617267 (E_RNA) where: Base-Base interactions energy: -199.250 where: short stacking energy: -88.174 Base-Backbone interact. energy: -0.136 local terms energy: -86.231600 where: bonds (distance) C4'-P energy: -16.179 bonds (distance) P-C4' energy: -17.123 flat angles C4'-P-C4' energy: -15.333 flat angles P-C4'-P energy: -11.328 tors. eta vs tors. theta energy: -26.268 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -268.248585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.248585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.602438 (E_RNA) where: Base-Base interactions energy: -184.930 where: short stacking energy: -76.909 Base-Backbone interact. energy: -0.027 local terms energy: -83.645937 where: bonds (distance) C4'-P energy: -11.427 bonds (distance) P-C4' energy: -17.535 flat angles C4'-P-C4' energy: -18.897 flat angles P-C4'-P energy: -11.381 tors. eta vs tors. theta energy: -24.405 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -265.493639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.493639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.675196 (E_RNA) where: Base-Base interactions energy: -178.624 where: short stacking energy: -75.157 Base-Backbone interact. energy: 0.821 local terms energy: -87.871655 where: bonds (distance) C4'-P energy: -14.076 bonds (distance) P-C4' energy: -18.036 flat angles C4'-P-C4' energy: -18.041 flat angles P-C4'-P energy: -12.164 tors. eta vs tors. theta energy: -25.555 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -244.643862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.643862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.057281 (E_RNA) where: Base-Base interactions energy: -172.440 where: short stacking energy: -71.036 Base-Backbone interact. energy: 0.108 local terms energy: -72.725718 where: bonds (distance) C4'-P energy: -11.639 bonds (distance) P-C4' energy: -14.246 flat angles C4'-P-C4' energy: -14.940 flat angles P-C4'-P energy: -11.055 tors. eta vs tors. theta energy: -20.847 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -304.411489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.411489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.638614 (E_RNA) where: Base-Base interactions energy: -208.097 where: short stacking energy: -91.386 Base-Backbone interact. energy: -0.056 local terms energy: -96.486117 where: bonds (distance) C4'-P energy: -19.529 bonds (distance) P-C4' energy: -17.828 flat angles C4'-P-C4' energy: -20.919 flat angles P-C4'-P energy: -10.795 tors. eta vs tors. theta energy: -27.415 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -299.812172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.812172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.885414 (E_RNA) where: Base-Base interactions energy: -205.861 where: short stacking energy: -91.437 Base-Backbone interact. energy: -0.000 local terms energy: -94.024017 where: bonds (distance) C4'-P energy: -17.701 bonds (distance) P-C4' energy: -19.918 flat angles C4'-P-C4' energy: -16.324 flat angles P-C4'-P energy: -12.793 tors. eta vs tors. theta energy: -27.288 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: -295.914683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.914683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.006661 (E_RNA) where: Base-Base interactions energy: -201.495 where: short stacking energy: -86.701 Base-Backbone interact. energy: -0.106 local terms energy: -94.405494 where: bonds (distance) C4'-P energy: -18.183 bonds (distance) P-C4' energy: -18.517 flat angles C4'-P-C4' energy: -17.705 flat angles P-C4'-P energy: -10.111 tors. eta vs tors. theta energy: -29.889 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: 3 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -299.902637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.902637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.098109 (E_RNA) where: Base-Base interactions energy: -209.493 where: short stacking energy: -86.796 Base-Backbone interact. energy: -0.274 local terms energy: -90.330875 where: bonds (distance) C4'-P energy: -17.605 bonds (distance) P-C4' energy: -18.241 flat angles C4'-P-C4' energy: -19.612 flat angles P-C4'-P energy: -9.192 tors. eta vs tors. theta energy: -25.680 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -285.172361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.172361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.339648 (E_RNA) where: Base-Base interactions energy: -192.361 where: short stacking energy: -82.629 Base-Backbone interact. energy: -0.003 local terms energy: -92.975265 where: bonds (distance) C4'-P energy: -17.269 bonds (distance) P-C4' energy: -20.263 flat angles C4'-P-C4' energy: -17.706 flat angles P-C4'-P energy: -10.452 tors. eta vs tors. theta energy: -27.285 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -283.497096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.497096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.620944 (E_RNA) where: Base-Base interactions energy: -192.733 where: short stacking energy: -82.914 Base-Backbone interact. energy: -0.107 local terms energy: -90.781334 where: bonds (distance) C4'-P energy: -14.230 bonds (distance) P-C4' energy: -17.430 flat angles C4'-P-C4' energy: -20.517 flat angles P-C4'-P energy: -13.913 tors. eta vs tors. theta energy: -24.692 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -286.881162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.881162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.319614 (E_RNA) where: Base-Base interactions energy: -189.931 where: short stacking energy: -82.553 Base-Backbone interact. energy: 0.172 local terms energy: -97.560429 where: bonds (distance) C4'-P energy: -16.763 bonds (distance) P-C4' energy: -21.346 flat angles C4'-P-C4' energy: -17.347 flat angles P-C4'-P energy: -15.860 tors. eta vs tors. theta energy: -26.244 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: 8, replica: 1 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -267.426287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.426287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.577908 (E_RNA) where: Base-Base interactions energy: -185.523 where: short stacking energy: -76.068 Base-Backbone interact. energy: -0.250 local terms energy: -81.804552 where: bonds (distance) C4'-P energy: -14.531 bonds (distance) P-C4' energy: -17.022 flat angles C4'-P-C4' energy: -20.253 flat angles P-C4'-P energy: -8.767 tors. eta vs tors. theta energy: -21.232 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -268.576902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.576902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.005789 (E_RNA) where: Base-Base interactions energy: -181.634 where: short stacking energy: -75.399 Base-Backbone interact. energy: -0.066 local terms energy: -87.306384 where: bonds (distance) C4'-P energy: -17.803 bonds (distance) P-C4' energy: -16.995 flat angles C4'-P-C4' energy: -15.673 flat angles P-C4'-P energy: -13.323 tors. eta vs tors. theta energy: -23.513 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: 4 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -262.501942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.501942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.806151 (E_RNA) where: Base-Base interactions energy: -182.732 where: short stacking energy: -77.390 Base-Backbone interact. energy: -0.781 local terms energy: -79.293196 where: bonds (distance) C4'-P energy: -16.347 bonds (distance) P-C4' energy: -17.458 flat angles C4'-P-C4' energy: -13.502 flat angles P-C4'-P energy: -11.527 tors. eta vs tors. theta energy: -20.459 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: 1, replica: 5 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -302.883655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.883655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.071911 (E_RNA) where: Base-Base interactions energy: -202.630 where: short stacking energy: -91.080 Base-Backbone interact. energy: -0.211 local terms energy: -100.231214 where: bonds (distance) C4'-P energy: -18.701 bonds (distance) P-C4' energy: -20.097 flat angles C4'-P-C4' energy: -20.826 flat angles P-C4'-P energy: -11.519 tors. eta vs tors. theta energy: -29.088 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -300.007643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.007643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.107869 (E_RNA) where: Base-Base interactions energy: -207.480 where: short stacking energy: -90.024 Base-Backbone interact. energy: -0.003 local terms energy: -92.624568 where: bonds (distance) C4'-P energy: -15.807 bonds (distance) P-C4' energy: -20.716 flat angles C4'-P-C4' energy: -18.974 flat angles P-C4'-P energy: -11.527 tors. eta vs tors. theta energy: -25.601 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -295.478411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.478411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.733180 (E_RNA) where: Base-Base interactions energy: -196.706 where: short stacking energy: -83.052 Base-Backbone interact. energy: -0.192 local terms energy: -98.835288 where: bonds (distance) C4'-P energy: -16.667 bonds (distance) P-C4' energy: -19.178 flat angles C4'-P-C4' energy: -20.193 flat angles P-C4'-P energy: -14.312 tors. eta vs tors. theta energy: -28.484 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: 7 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -287.033255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.033255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.140138 (E_RNA) where: Base-Base interactions energy: -201.413 where: short stacking energy: -90.755 Base-Backbone interact. energy: -0.158 local terms energy: -85.569491 where: bonds (distance) C4'-P energy: -9.866 bonds (distance) P-C4' energy: -14.644 flat angles C4'-P-C4' energy: -18.533 flat angles P-C4'-P energy: -16.289 tors. eta vs tors. theta energy: -26.238 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -286.515941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.515941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.734618 (E_RNA) where: Base-Base interactions energy: -189.278 where: short stacking energy: -81.898 Base-Backbone interact. energy: -0.061 local terms energy: -97.395554 where: bonds (distance) C4'-P energy: -21.694 bonds (distance) P-C4' energy: -19.156 flat angles C4'-P-C4' energy: -18.920 flat angles P-C4'-P energy: -12.165 tors. eta vs tors. theta energy: -25.460 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: 88 Temperature: 1.150000 Total energy: -283.764085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.764085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.148277 (E_RNA) where: Base-Base interactions energy: -194.118 where: short stacking energy: -83.726 Base-Backbone interact. energy: -0.084 local terms energy: -89.946459 where: bonds (distance) C4'-P energy: -18.506 bonds (distance) P-C4' energy: -16.375 flat angles C4'-P-C4' energy: -19.856 flat angles P-C4'-P energy: -12.541 tors. eta vs tors. theta energy: -22.669 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -279.828201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.828201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.069648 (E_RNA) where: Base-Base interactions energy: -194.243 where: short stacking energy: -85.045 Base-Backbone interact. energy: -0.706 local terms energy: -85.121223 where: bonds (distance) C4'-P energy: -13.581 bonds (distance) P-C4' energy: -16.592 flat angles C4'-P-C4' energy: -18.279 flat angles P-C4'-P energy: -11.231 tors. eta vs tors. theta energy: -25.438 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -274.697216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.697216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.133051 (E_RNA) where: Base-Base interactions energy: -194.457 where: short stacking energy: -85.701 Base-Backbone interact. energy: -0.002 local terms energy: -80.674105 where: bonds (distance) C4'-P energy: -15.133 bonds (distance) P-C4' energy: -12.964 flat angles C4'-P-C4' energy: -16.694 flat angles P-C4'-P energy: -12.640 tors. eta vs tors. theta energy: -23.244 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -271.628128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.628128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.065829 (E_RNA) where: Base-Base interactions energy: -187.116 where: short stacking energy: -83.581 Base-Backbone interact. energy: -0.070 local terms energy: -84.880526 where: bonds (distance) C4'-P energy: -20.089 bonds (distance) P-C4' energy: -15.599 flat angles C4'-P-C4' energy: -15.334 flat angles P-C4'-P energy: -7.030 tors. eta vs tors. theta energy: -26.829 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: 10, replica: 4 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -252.575957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.575957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.800646 (E_RNA) where: Base-Base interactions energy: -173.730 where: short stacking energy: -76.585 Base-Backbone interact. energy: 1.069 local terms energy: -80.138931 where: bonds (distance) C4'-P energy: -13.650 bonds (distance) P-C4' energy: -16.618 flat angles C4'-P-C4' energy: -15.285 flat angles P-C4'-P energy: -12.415 tors. eta vs tors. theta energy: -22.171 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: 1, replica: 5 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -298.695508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.695508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.843646 (E_RNA) where: Base-Base interactions energy: -204.409 where: short stacking energy: -87.456 Base-Backbone interact. energy: -0.002 local terms energy: -94.432357 where: bonds (distance) C4'-P energy: -17.790 bonds (distance) P-C4' energy: -15.175 flat angles C4'-P-C4' energy: -19.408 flat angles P-C4'-P energy: -15.061 tors. eta vs tors. theta energy: -26.999 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: 9 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -294.546775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.546775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.689912 (E_RNA) where: Base-Base interactions energy: -203.471 where: short stacking energy: -90.371 Base-Backbone interact. energy: -1.045 local terms energy: -90.174675 where: bonds (distance) C4'-P energy: -12.046 bonds (distance) P-C4' energy: -16.937 flat angles C4'-P-C4' energy: -17.636 flat angles P-C4'-P energy: -16.214 tors. eta vs tors. theta energy: -27.342 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -296.409985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.409985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.438330 (E_RNA) where: Base-Base interactions energy: -210.981 where: short stacking energy: -87.932 Base-Backbone interact. energy: -0.001 local terms energy: -85.456239 where: bonds (distance) C4'-P energy: -15.136 bonds (distance) P-C4' energy: -15.070 flat angles C4'-P-C4' energy: -18.026 flat angles P-C4'-P energy: -12.513 tors. eta vs tors. theta energy: -24.712 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: 4, replica: 8 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -291.126284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.126284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.296948 (E_RNA) where: Base-Base interactions energy: -203.350 where: short stacking energy: -85.110 Base-Backbone interact. energy: -0.000 local terms energy: -87.946751 where: bonds (distance) C4'-P energy: -14.501 bonds (distance) P-C4' energy: -16.517 flat angles C4'-P-C4' energy: -20.182 flat angles P-C4'-P energy: -10.824 tors. eta vs tors. theta energy: -25.923 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: 5, replica: 7 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -289.851461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.851461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.416864 (E_RNA) where: Base-Base interactions energy: -194.326 where: short stacking energy: -84.286 Base-Backbone interact. energy: -0.117 local terms energy: -95.973329 where: bonds (distance) C4'-P energy: -17.637 bonds (distance) P-C4' energy: -19.570 flat angles C4'-P-C4' energy: -18.583 flat angles P-C4'-P energy: -14.009 tors. eta vs tors. theta energy: -26.174 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: 10 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -290.102850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.102850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.282201 (E_RNA) where: Base-Base interactions energy: -200.626 where: short stacking energy: -83.856 Base-Backbone interact. energy: -0.005 local terms energy: -89.651770 where: bonds (distance) C4'-P energy: -16.321 bonds (distance) P-C4' energy: -16.335 flat angles C4'-P-C4' energy: -20.296 flat angles P-C4'-P energy: -11.910 tors. eta vs tors. theta energy: -24.790 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -272.479658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.479658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.794030 (E_RNA) where: Base-Base interactions energy: -179.770 where: short stacking energy: -74.840 Base-Backbone interact. energy: 0.004 local terms energy: -93.028113 where: bonds (distance) C4'-P energy: -17.410 bonds (distance) P-C4' energy: -19.806 flat angles C4'-P-C4' energy: -20.123 flat angles P-C4'-P energy: -13.666 tors. eta vs tors. theta energy: -22.024 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -273.264479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.264479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.502391 (E_RNA) where: Base-Base interactions energy: -189.012 where: short stacking energy: -78.123 Base-Backbone interact. energy: -0.001 local terms energy: -84.489209 where: bonds (distance) C4'-P energy: -18.367 bonds (distance) P-C4' energy: -15.986 flat angles C4'-P-C4' energy: -16.136 flat angles P-C4'-P energy: -7.236 tors. eta vs tors. theta energy: -26.764 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -268.054673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.054673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.120431 (E_RNA) where: Base-Base interactions energy: -186.555 where: short stacking energy: -78.854 Base-Backbone interact. energy: -0.649 local terms energy: -80.916117 where: bonds (distance) C4'-P energy: -15.820 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -17.443 flat angles P-C4'-P energy: -7.724 tors. eta vs tors. theta energy: -24.773 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: 10, replica: 4 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -262.650732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.650732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.813359 (E_RNA) where: Base-Base interactions energy: -187.416 where: short stacking energy: -80.302 Base-Backbone interact. energy: -0.055 local terms energy: -75.341964 where: bonds (distance) C4'-P energy: -13.948 bonds (distance) P-C4' energy: -15.719 flat angles C4'-P-C4' energy: -18.026 flat angles P-C4'-P energy: -5.109 tors. eta vs tors. theta energy: -22.540 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: 1, replica: 9 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -298.606114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.606114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.870731 (E_RNA) where: Base-Base interactions energy: -200.444 where: short stacking energy: -89.317 Base-Backbone interact. energy: -0.009 local terms energy: -98.418276 where: bonds (distance) C4'-P energy: -16.598 bonds (distance) P-C4' energy: -19.091 flat angles C4'-P-C4' energy: -19.545 flat angles P-C4'-P energy: -16.905 tors. eta vs tors. theta energy: -26.279 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -295.844557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.844557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.094089 (E_RNA) where: Base-Base interactions energy: -202.632 where: short stacking energy: -87.367 Base-Backbone interact. energy: -0.122 local terms energy: -93.340077 where: bonds (distance) C4'-P energy: -17.778 bonds (distance) P-C4' energy: -17.322 flat angles C4'-P-C4' energy: -20.115 flat angles P-C4'-P energy: -12.687 tors. eta vs tors. theta energy: -25.439 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -290.611340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.611340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.894797 (E_RNA) where: Base-Base interactions energy: -199.052 where: short stacking energy: -85.844 Base-Backbone interact. energy: -0.000 local terms energy: -91.842516 where: bonds (distance) C4'-P energy: -17.707 bonds (distance) P-C4' energy: -16.804 flat angles C4'-P-C4' energy: -19.227 flat angles P-C4'-P energy: -10.752 tors. eta vs tors. theta energy: -27.352 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -292.609043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.609043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.648613 (E_RNA) where: Base-Base interactions energy: -206.426 where: short stacking energy: -90.965 Base-Backbone interact. energy: -0.098 local terms energy: -86.124391 where: bonds (distance) C4'-P energy: -13.161 bonds (distance) P-C4' energy: -17.467 flat angles C4'-P-C4' energy: -19.067 flat angles P-C4'-P energy: -8.814 tors. eta vs tors. theta energy: -27.615 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -290.066770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.066770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.350287 (E_RNA) where: Base-Base interactions energy: -201.120 where: short stacking energy: -87.127 Base-Backbone interact. energy: -0.082 local terms energy: -89.147526 where: bonds (distance) C4'-P energy: -14.387 bonds (distance) P-C4' energy: -17.861 flat angles C4'-P-C4' energy: -17.975 flat angles P-C4'-P energy: -12.073 tors. eta vs tors. theta energy: -26.852 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -278.743121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.743121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.875555 (E_RNA) where: Base-Base interactions energy: -186.685 where: short stacking energy: -83.970 Base-Backbone interact. energy: -0.037 local terms energy: -92.153212 where: bonds (distance) C4'-P energy: -18.307 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -18.359 flat angles P-C4'-P energy: -11.148 tors. eta vs tors. theta energy: -25.953 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -277.130186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.130186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.150135 (E_RNA) where: Base-Base interactions energy: -194.567 where: short stacking energy: -82.794 Base-Backbone interact. energy: -0.317 local terms energy: -82.265579 where: bonds (distance) C4'-P energy: -13.824 bonds (distance) P-C4' energy: -16.307 flat angles C4'-P-C4' energy: -17.388 flat angles P-C4'-P energy: -9.107 tors. eta vs tors. theta energy: -25.640 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: 8, replica: 2 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -277.545299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.545299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.652665 (E_RNA) where: Base-Base interactions energy: -192.557 where: short stacking energy: -81.770 Base-Backbone interact. energy: -0.500 local terms energy: -84.596045 where: bonds (distance) C4'-P energy: -15.257 bonds (distance) P-C4' energy: -14.824 flat angles C4'-P-C4' energy: -18.510 flat angles P-C4'-P energy: -7.512 tors. eta vs tors. theta energy: -28.493 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: 90 Temperature: 1.300000 Total energy: -270.820020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.820020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.977606 (E_RNA) where: Base-Base interactions energy: -193.335 where: short stacking energy: -82.496 Base-Backbone interact. energy: -0.002 local terms energy: -77.640336 where: bonds (distance) C4'-P energy: -14.579 bonds (distance) P-C4' energy: -7.627 flat angles C4'-P-C4' energy: -17.364 flat angles P-C4'-P energy: -13.516 tors. eta vs tors. theta energy: -24.555 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -258.101024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.101024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.350668 (E_RNA) where: Base-Base interactions energy: -168.580 where: short stacking energy: -73.000 Base-Backbone interact. energy: -0.012 local terms energy: -89.759553 where: bonds (distance) C4'-P energy: -20.249 bonds (distance) P-C4' energy: -18.213 flat angles C4'-P-C4' energy: -18.029 flat angles P-C4'-P energy: -12.264 tors. eta vs tors. theta energy: -21.004 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: 1, replica: 9 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -304.003716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.003716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.036637 (E_RNA) where: Base-Base interactions energy: -207.621 where: short stacking energy: -89.873 Base-Backbone interact. energy: -0.003 local terms energy: -96.413056 where: bonds (distance) C4'-P energy: -18.925 bonds (distance) P-C4' energy: -20.005 flat angles C4'-P-C4' energy: -18.227 flat angles P-C4'-P energy: -14.228 tors. eta vs tors. theta energy: -25.028 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -298.568996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.568996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.598450 (E_RNA) where: Base-Base interactions energy: -202.934 where: short stacking energy: -85.676 Base-Backbone interact. energy: -0.025 local terms energy: -95.639364 where: bonds (distance) C4'-P energy: -19.211 bonds (distance) P-C4' energy: -20.992 flat angles C4'-P-C4' energy: -18.188 flat angles P-C4'-P energy: -12.665 tors. eta vs tors. theta energy: -24.584 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: 5 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -296.352907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.352907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.387289 (E_RNA) where: Base-Base interactions energy: -207.840 where: short stacking energy: -92.318 Base-Backbone interact. energy: -0.092 local terms energy: -88.455295 where: bonds (distance) C4'-P energy: -15.837 bonds (distance) P-C4' energy: -19.953 flat angles C4'-P-C4' energy: -16.725 flat angles P-C4'-P energy: -7.745 tors. eta vs tors. theta energy: -28.196 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -290.208254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.208254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.686864 (E_RNA) where: Base-Base interactions energy: -193.190 where: short stacking energy: -86.645 Base-Backbone interact. energy: -0.119 local terms energy: -97.377550 where: bonds (distance) C4'-P energy: -17.227 bonds (distance) P-C4' energy: -18.137 flat angles C4'-P-C4' energy: -20.199 flat angles P-C4'-P energy: -13.326 tors. eta vs tors. theta energy: -28.490 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: 5, replica: 10 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -288.715950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.715950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.989298 (E_RNA) where: Base-Base interactions energy: -198.474 where: short stacking energy: -83.486 Base-Backbone interact. energy: -0.025 local terms energy: -90.490436 where: bonds (distance) C4'-P energy: -19.542 bonds (distance) P-C4' energy: -15.149 flat angles C4'-P-C4' energy: -17.252 flat angles P-C4'-P energy: -11.370 tors. eta vs tors. theta energy: -27.179 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -289.039269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.039269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.332537 (E_RNA) where: Base-Base interactions energy: -196.043 where: short stacking energy: -81.514 Base-Backbone interact. energy: -0.068 local terms energy: -93.221046 where: bonds (distance) C4'-P energy: -16.754 bonds (distance) P-C4' energy: -13.215 flat angles C4'-P-C4' energy: -20.166 flat angles P-C4'-P energy: -15.777 tors. eta vs tors. theta energy: -27.309 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: 7 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -281.328224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.328224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.507615 (E_RNA) where: Base-Base interactions energy: -187.428 where: short stacking energy: -77.158 Base-Backbone interact. energy: -0.034 local terms energy: -94.045864 where: bonds (distance) C4'-P energy: -16.361 bonds (distance) P-C4' energy: -19.099 flat angles C4'-P-C4' energy: -20.279 flat angles P-C4'-P energy: -15.698 tors. eta vs tors. theta energy: -22.608 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: 8, replica: 4 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -269.970769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.970769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.030666 (E_RNA) where: Base-Base interactions energy: -189.459 where: short stacking energy: -84.695 Base-Backbone interact. energy: -0.000 local terms energy: -80.571087 where: bonds (distance) C4'-P energy: -10.798 bonds (distance) P-C4' energy: -13.979 flat angles C4'-P-C4' energy: -18.054 flat angles P-C4'-P energy: -12.048 tors. eta vs tors. theta energy: -25.691 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -266.929837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.929837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.961142 (E_RNA) where: Base-Base interactions energy: -193.166 where: short stacking energy: -78.754 Base-Backbone interact. energy: -0.003 local terms energy: -73.792657 where: bonds (distance) C4'-P energy: -7.434 bonds (distance) P-C4' energy: -15.447 flat angles C4'-P-C4' energy: -10.277 flat angles P-C4'-P energy: -16.446 tors. eta vs tors. theta energy: -24.189 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -262.325454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.325454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.533926 (E_RNA) where: Base-Base interactions energy: -184.434 where: short stacking energy: -77.445 Base-Backbone interact. energy: -0.002 local terms energy: -78.098331 where: bonds (distance) C4'-P energy: -13.610 bonds (distance) P-C4' energy: -15.973 flat angles C4'-P-C4' energy: -16.409 flat angles P-C4'-P energy: -7.970 tors. eta vs tors. theta energy: -24.137 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: 3 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -305.701739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.701739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.706738 (E_RNA) where: Base-Base interactions energy: -215.850 where: short stacking energy: -95.300 Base-Backbone interact. energy: -0.001 local terms energy: -89.855423 where: bonds (distance) C4'-P energy: -15.342 bonds (distance) P-C4' energy: -14.210 flat angles C4'-P-C4' energy: -18.332 flat angles P-C4'-P energy: -13.785 tors. eta vs tors. theta energy: -28.188 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -300.885149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.885149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.103750 (E_RNA) where: Base-Base interactions energy: -205.876 where: short stacking energy: -87.275 Base-Backbone interact. energy: -0.005 local terms energy: -95.223176 where: bonds (distance) C4'-P energy: -19.965 bonds (distance) P-C4' energy: -12.033 flat angles C4'-P-C4' energy: -20.570 flat angles P-C4'-P energy: -15.477 tors. eta vs tors. theta energy: -27.178 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -290.021755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.021755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.123547 (E_RNA) where: Base-Base interactions energy: -198.680 where: short stacking energy: -85.299 Base-Backbone interact. energy: -0.002 local terms energy: -91.441198 where: bonds (distance) C4'-P energy: -16.465 bonds (distance) P-C4' energy: -17.767 flat angles C4'-P-C4' energy: -19.903 flat angles P-C4'-P energy: -9.805 tors. eta vs tors. theta energy: -27.501 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: 5 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -290.544924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.544924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.563468 (E_RNA) where: Base-Base interactions energy: -199.052 where: short stacking energy: -83.361 Base-Backbone interact. energy: -0.102 local terms energy: -91.409909 where: bonds (distance) C4'-P energy: -19.178 bonds (distance) P-C4' energy: -16.527 flat angles C4'-P-C4' energy: -18.713 flat angles P-C4'-P energy: -10.297 tors. eta vs tors. theta energy: -26.696 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -285.160547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.160547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.600636 (E_RNA) where: Base-Base interactions energy: -192.242 where: short stacking energy: -79.440 Base-Backbone interact. energy: -1.322 local terms energy: -92.036664 where: bonds (distance) C4'-P energy: -17.757 bonds (distance) P-C4' energy: -20.669 flat angles C4'-P-C4' energy: -16.363 flat angles P-C4'-P energy: -14.245 tors. eta vs tors. theta energy: -23.002 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: 10 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -285.700067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.700067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.799566 (E_RNA) where: Base-Base interactions energy: -195.849 where: short stacking energy: -84.387 Base-Backbone interact. energy: -0.012 local terms energy: -89.938873 where: bonds (distance) C4'-P energy: -16.403 bonds (distance) P-C4' energy: -18.687 flat angles C4'-P-C4' energy: -19.144 flat angles P-C4'-P energy: -9.008 tors. eta vs tors. theta energy: -26.698 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -280.955517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.955517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.268835 (E_RNA) where: Base-Base interactions energy: -186.543 where: short stacking energy: -84.958 Base-Backbone interact. energy: -0.015 local terms energy: -94.711246 where: bonds (distance) C4'-P energy: -18.361 bonds (distance) P-C4' energy: -19.352 flat angles C4'-P-C4' energy: -17.944 flat angles P-C4'-P energy: -14.252 tors. eta vs tors. theta energy: -24.801 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -278.770567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.770567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.071155 (E_RNA) where: Base-Base interactions energy: -190.946 where: short stacking energy: -82.209 Base-Backbone interact. energy: -0.052 local terms energy: -88.072809 where: bonds (distance) C4'-P energy: -16.484 bonds (distance) P-C4' energy: -17.550 flat angles C4'-P-C4' energy: -18.597 flat angles P-C4'-P energy: -11.618 tors. eta vs tors. theta energy: -23.823 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -271.735898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.735898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.866409 (E_RNA) where: Base-Base interactions energy: -191.667 where: short stacking energy: -82.743 Base-Backbone interact. energy: -0.004 local terms energy: -80.195747 where: bonds (distance) C4'-P energy: -15.863 bonds (distance) P-C4' energy: -11.375 flat angles C4'-P-C4' energy: -18.644 flat angles P-C4'-P energy: -9.294 tors. eta vs tors. theta energy: -25.020 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: 10, replica: 2 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -267.713200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.713200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.897171 (E_RNA) where: Base-Base interactions energy: -183.515 where: short stacking energy: -79.902 Base-Backbone interact. energy: -0.095 local terms energy: -84.287295 where: bonds (distance) C4'-P energy: -14.225 bonds (distance) P-C4' energy: -14.105 flat angles C4'-P-C4' energy: -18.053 flat angles P-C4'-P energy: -11.917 tors. eta vs tors. theta energy: -25.988 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: 1, replica: 3 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -302.994975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.994975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.022255 (E_RNA) where: Base-Base interactions energy: -208.619 where: short stacking energy: -88.661 Base-Backbone interact. energy: -0.697 local terms energy: -93.706412 where: bonds (distance) C4'-P energy: -16.900 bonds (distance) P-C4' energy: -17.857 flat angles C4'-P-C4' energy: -17.273 flat angles P-C4'-P energy: -13.017 tors. eta vs tors. theta energy: -28.659 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -297.863664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.863664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.900793 (E_RNA) where: Base-Base interactions energy: -208.378 where: short stacking energy: -91.509 Base-Backbone interact. energy: -0.001 local terms energy: -89.521525 where: bonds (distance) C4'-P energy: -15.935 bonds (distance) P-C4' energy: -18.750 flat angles C4'-P-C4' energy: -20.245 flat angles P-C4'-P energy: -7.807 tors. eta vs tors. theta energy: -26.785 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: 9 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -294.874952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.874952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.153466 (E_RNA) where: Base-Base interactions energy: -203.760 where: short stacking energy: -88.216 Base-Backbone interact. energy: -0.838 local terms energy: -90.555695 where: bonds (distance) C4'-P energy: -18.304 bonds (distance) P-C4' energy: -19.480 flat angles C4'-P-C4' energy: -14.467 flat angles P-C4'-P energy: -11.124 tors. eta vs tors. theta energy: -27.180 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: 5 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -287.946504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.946504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.010474 (E_RNA) where: Base-Base interactions energy: -196.435 where: short stacking energy: -85.905 Base-Backbone interact. energy: -0.203 local terms energy: -91.372660 where: bonds (distance) C4'-P energy: -16.958 bonds (distance) P-C4' energy: -19.728 flat angles C4'-P-C4' energy: -19.899 flat angles P-C4'-P energy: -7.413 tors. eta vs tors. theta energy: -27.375 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -281.454783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.454783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.606819 (E_RNA) where: Base-Base interactions energy: -191.201 where: short stacking energy: -81.809 Base-Backbone interact. energy: -0.293 local terms energy: -90.112475 where: bonds (distance) C4'-P energy: -15.732 bonds (distance) P-C4' energy: -14.922 flat angles C4'-P-C4' energy: -20.929 flat angles P-C4'-P energy: -10.817 tors. eta vs tors. theta energy: -27.712 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -288.737136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.737136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.076415 (E_RNA) where: Base-Base interactions energy: -192.531 where: short stacking energy: -84.679 Base-Backbone interact. energy: -0.330 local terms energy: -96.214781 where: bonds (distance) C4'-P energy: -17.286 bonds (distance) P-C4' energy: -20.117 flat angles C4'-P-C4' energy: -19.361 flat angles P-C4'-P energy: -10.653 tors. eta vs tors. theta energy: -28.798 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -277.693727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.693727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.222862 (E_RNA) where: Base-Base interactions energy: -187.037 where: short stacking energy: -82.084 Base-Backbone interact. energy: -0.053 local terms energy: -91.132422 where: bonds (distance) C4'-P energy: -16.340 bonds (distance) P-C4' energy: -17.719 flat angles C4'-P-C4' energy: -14.623 flat angles P-C4'-P energy: -15.460 tors. eta vs tors. theta energy: -26.990 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: 6 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -277.526750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.526750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.608398 (E_RNA) where: Base-Base interactions energy: -190.512 where: short stacking energy: -84.351 Base-Backbone interact. energy: -0.123 local terms energy: -86.972970 where: bonds (distance) C4'-P energy: -17.016 bonds (distance) P-C4' energy: -14.680 flat angles C4'-P-C4' energy: -14.873 flat angles P-C4'-P energy: -15.525 tors. eta vs tors. theta energy: -24.879 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: 9, replica: 7 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -267.462345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.462345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.820277 (E_RNA) where: Base-Base interactions energy: -185.902 where: short stacking energy: -72.499 Base-Backbone interact. energy: -0.704 local terms energy: -81.213896 where: bonds (distance) C4'-P energy: -16.271 bonds (distance) P-C4' energy: -13.305 flat angles C4'-P-C4' energy: -17.721 flat angles P-C4'-P energy: -12.090 tors. eta vs tors. theta energy: -21.827 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -266.800736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.800736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.969564 (E_RNA) where: Base-Base interactions energy: -191.023 where: short stacking energy: -81.696 Base-Backbone interact. energy: -0.007 local terms energy: -75.939522 where: bonds (distance) C4'-P energy: -17.203 bonds (distance) P-C4' energy: -9.791 flat angles C4'-P-C4' energy: -16.449 flat angles P-C4'-P energy: -5.947 tors. eta vs tors. theta energy: -26.550 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: 1, replica: 8 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -304.323979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.323979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.381398 (E_RNA) where: Base-Base interactions energy: -209.097 where: short stacking energy: -87.899 Base-Backbone interact. energy: -0.862 local terms energy: -94.422392 where: bonds (distance) C4'-P energy: -18.790 bonds (distance) P-C4' energy: -18.928 flat angles C4'-P-C4' energy: -19.117 flat angles P-C4'-P energy: -9.398 tors. eta vs tors. theta energy: -28.190 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: 94 Temperature: 0.950000 Total energy: -304.385856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.385856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.448545 (E_RNA) where: Base-Base interactions energy: -211.983 where: short stacking energy: -89.830 Base-Backbone interact. energy: -0.002 local terms energy: -92.463711 where: bonds (distance) C4'-P energy: -17.182 bonds (distance) P-C4' energy: -17.619 flat angles C4'-P-C4' energy: -17.925 flat angles P-C4'-P energy: -11.681 tors. eta vs tors. theta energy: -28.057 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -290.147157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.147157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.444632 (E_RNA) where: Base-Base interactions energy: -189.412 where: short stacking energy: -84.004 Base-Backbone interact. energy: -0.001 local terms energy: -101.031209 where: bonds (distance) C4'-P energy: -16.788 bonds (distance) P-C4' energy: -21.042 flat angles C4'-P-C4' energy: -19.751 flat angles P-C4'-P energy: -15.746 tors. eta vs tors. theta energy: -27.705 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: 5 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -295.836154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.836154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.209127 (E_RNA) where: Base-Base interactions energy: -198.195 where: short stacking energy: -85.261 Base-Backbone interact. energy: -0.491 local terms energy: -97.523333 where: bonds (distance) C4'-P energy: -19.898 bonds (distance) P-C4' energy: -18.836 flat angles C4'-P-C4' energy: -19.684 flat angles P-C4'-P energy: -13.196 tors. eta vs tors. theta energy: -25.909 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: 4 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -287.588028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.588028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.835069 (E_RNA) where: Base-Base interactions energy: -200.529 where: short stacking energy: -87.308 Base-Backbone interact. energy: -0.002 local terms energy: -87.303324 where: bonds (distance) C4'-P energy: -16.308 bonds (distance) P-C4' energy: -15.807 flat angles C4'-P-C4' energy: -17.937 flat angles P-C4'-P energy: -11.415 tors. eta vs tors. theta energy: -25.835 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -283.812127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.812127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.297119 (E_RNA) where: Base-Base interactions energy: -192.521 where: short stacking energy: -76.776 Base-Backbone interact. energy: -0.179 local terms energy: -91.597246 where: bonds (distance) C4'-P energy: -15.626 bonds (distance) P-C4' energy: -17.746 flat angles C4'-P-C4' energy: -20.306 flat angles P-C4'-P energy: -13.398 tors. eta vs tors. theta energy: -24.520 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -282.103571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.103571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.122327 (E_RNA) where: Base-Base interactions energy: -194.480 where: short stacking energy: -84.319 Base-Backbone interact. energy: -0.704 local terms energy: -86.938623 where: bonds (distance) C4'-P energy: -8.475 bonds (distance) P-C4' energy: -20.025 flat angles C4'-P-C4' energy: -16.753 flat angles P-C4'-P energy: -18.202 tors. eta vs tors. theta energy: -23.482 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -268.038754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.038754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.215457 (E_RNA) where: Base-Base interactions energy: -197.613 where: short stacking energy: -84.983 Base-Backbone interact. energy: -0.054 local terms energy: -70.548476 where: bonds (distance) C4'-P energy: -8.737 bonds (distance) P-C4' energy: -10.653 flat angles C4'-P-C4' energy: -13.472 flat angles P-C4'-P energy: -11.749 tors. eta vs tors. theta energy: -25.937 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -265.015000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.015000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.268103 (E_RNA) where: Base-Base interactions energy: -194.245 where: short stacking energy: -79.804 Base-Backbone interact. energy: 0.771 local terms energy: -71.793856 where: bonds (distance) C4'-P energy: -15.973 bonds (distance) P-C4' energy: -10.568 flat angles C4'-P-C4' energy: -11.355 flat angles P-C4'-P energy: -9.324 tors. eta vs tors. theta energy: -24.574 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -265.778590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.778590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.143435 (E_RNA) where: Base-Base interactions energy: -192.852 where: short stacking energy: -80.310 Base-Backbone interact. energy: -0.002 local terms energy: -73.289536 where: bonds (distance) C4'-P energy: -12.888 bonds (distance) P-C4' energy: -6.126 flat angles C4'-P-C4' energy: -17.472 flat angles P-C4'-P energy: -10.941 tors. eta vs tors. theta energy: -25.863 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -314.061800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.061800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.152910 (E_RNA) where: Base-Base interactions energy: -218.652 where: short stacking energy: -93.333 Base-Backbone interact. energy: -0.671 local terms energy: -94.830374 where: bonds (distance) C4'-P energy: -18.765 bonds (distance) P-C4' energy: -18.146 flat angles C4'-P-C4' energy: -19.494 flat angles P-C4'-P energy: -9.873 tors. eta vs tors. theta energy: -28.552 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -296.308093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.308093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.444019 (E_RNA) where: Base-Base interactions energy: -201.469 where: short stacking energy: -85.795 Base-Backbone interact. energy: -0.053 local terms energy: -94.922115 where: bonds (distance) C4'-P energy: -18.220 bonds (distance) P-C4' energy: -18.929 flat angles C4'-P-C4' energy: -17.577 flat angles P-C4'-P energy: -14.013 tors. eta vs tors. theta energy: -26.184 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -290.306292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.306292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.420947 (E_RNA) where: Base-Base interactions energy: -198.074 where: short stacking energy: -82.610 Base-Backbone interact. energy: 0.496 local terms energy: -92.842408 where: bonds (distance) C4'-P energy: -14.661 bonds (distance) P-C4' energy: -19.468 flat angles C4'-P-C4' energy: -19.606 flat angles P-C4'-P energy: -14.013 tors. eta vs tors. theta energy: -25.094 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -288.151294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.151294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.301696 (E_RNA) where: Base-Base interactions energy: -206.996 where: short stacking energy: -91.646 Base-Backbone interact. energy: -0.001 local terms energy: -81.304506 where: bonds (distance) C4'-P energy: -13.871 bonds (distance) P-C4' energy: -16.426 flat angles C4'-P-C4' energy: -15.339 flat angles P-C4'-P energy: -9.829 tors. eta vs tors. theta energy: -25.839 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: 4 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -289.107057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.107057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.148746 (E_RNA) where: Base-Base interactions energy: -209.430 where: short stacking energy: -89.908 Base-Backbone interact. energy: -0.966 local terms energy: -78.752418 where: bonds (distance) C4'-P energy: -13.676 bonds (distance) P-C4' energy: -16.479 flat angles C4'-P-C4' energy: -15.714 flat angles P-C4'-P energy: -7.249 tors. eta vs tors. theta energy: -25.635 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -277.853520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.853520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.173243 (E_RNA) where: Base-Base interactions energy: -191.108 where: short stacking energy: -83.681 Base-Backbone interact. energy: -0.112 local terms energy: -86.953662 where: bonds (distance) C4'-P energy: -16.975 bonds (distance) P-C4' energy: -15.229 flat angles C4'-P-C4' energy: -17.041 flat angles P-C4'-P energy: -11.831 tors. eta vs tors. theta energy: -25.878 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: 1 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -280.532894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.532894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.331956 (E_RNA) where: Base-Base interactions energy: -190.128 where: short stacking energy: -82.347 Base-Backbone interact. energy: -0.004 local terms energy: -91.199834 where: bonds (distance) C4'-P energy: -13.569 bonds (distance) P-C4' energy: -19.413 flat angles C4'-P-C4' energy: -17.816 flat angles P-C4'-P energy: -16.037 tors. eta vs tors. theta energy: -24.364 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: 8, replica: 2 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -282.188461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.188461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.431167 (E_RNA) where: Base-Base interactions energy: -189.621 where: short stacking energy: -81.379 Base-Backbone interact. energy: -0.008 local terms energy: -92.802624 where: bonds (distance) C4'-P energy: -11.954 bonds (distance) P-C4' energy: -18.356 flat angles C4'-P-C4' energy: -23.010 flat angles P-C4'-P energy: -12.591 tors. eta vs tors. theta energy: -26.892 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -264.499181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.499181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.811735 (E_RNA) where: Base-Base interactions energy: -186.984 where: short stacking energy: -78.251 Base-Backbone interact. energy: -0.185 local terms energy: -77.643108 where: bonds (distance) C4'-P energy: -12.293 bonds (distance) P-C4' energy: -15.709 flat angles C4'-P-C4' energy: -18.436 flat angles P-C4'-P energy: -11.566 tors. eta vs tors. theta energy: -19.639 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -263.068979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.068979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.166367 (E_RNA) where: Base-Base interactions energy: -193.659 where: short stacking energy: -81.093 Base-Backbone interact. energy: -0.004 local terms energy: -69.504181 where: bonds (distance) C4'-P energy: -15.435 bonds (distance) P-C4' energy: -9.197 flat angles C4'-P-C4' energy: -13.472 flat angles P-C4'-P energy: -8.365 tors. eta vs tors. theta energy: -23.035 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: 1, replica: 9 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -299.983434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.983434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.995381 (E_RNA) where: Base-Base interactions energy: -201.223 where: short stacking energy: -87.900 Base-Backbone interact. energy: -0.404 local terms energy: -98.367625 where: bonds (distance) C4'-P energy: -19.699 bonds (distance) P-C4' energy: -19.139 flat angles C4'-P-C4' energy: -20.170 flat angles P-C4'-P energy: -11.910 tors. eta vs tors. theta energy: -27.449 Dist. restrs. and SS energy: 0.012 (S_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: 96 Temperature: 0.950000 Total energy: -295.730285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.730285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.773944 (E_RNA) where: Base-Base interactions energy: -202.657 where: short stacking energy: -88.501 Base-Backbone interact. energy: -0.002 local terms energy: -93.114605 where: bonds (distance) C4'-P energy: -19.186 bonds (distance) P-C4' energy: -18.137 flat angles C4'-P-C4' energy: -20.935 flat angles P-C4'-P energy: -11.113 tors. eta vs tors. theta energy: -23.744 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: 5 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -295.747661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.747661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.315338 (E_RNA) where: Base-Base interactions energy: -198.105 where: short stacking energy: -86.590 Base-Backbone interact. energy: -0.241 local terms energy: -97.968626 where: bonds (distance) C4'-P energy: -17.407 bonds (distance) P-C4' energy: -20.304 flat angles C4'-P-C4' energy: -21.008 flat angles P-C4'-P energy: -12.210 tors. eta vs tors. theta energy: -27.040 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -289.810599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.810599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.937027 (E_RNA) where: Base-Base interactions energy: -205.776 where: short stacking energy: -88.358 Base-Backbone interact. energy: -0.267 local terms energy: -83.893797 where: bonds (distance) C4'-P energy: -13.061 bonds (distance) P-C4' energy: -15.210 flat angles C4'-P-C4' energy: -19.766 flat angles P-C4'-P energy: -11.848 tors. eta vs tors. theta energy: -24.008 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -283.696994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.696994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.790387 (E_RNA) where: Base-Base interactions energy: -198.210 where: short stacking energy: -88.248 Base-Backbone interact. energy: -0.232 local terms energy: -85.347871 where: bonds (distance) C4'-P energy: -16.154 bonds (distance) P-C4' energy: -18.510 flat angles C4'-P-C4' energy: -17.018 flat angles P-C4'-P energy: -10.124 tors. eta vs tors. theta energy: -23.543 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -284.590107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.590107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.312054 (E_RNA) where: Base-Base interactions energy: -189.700 where: short stacking energy: -83.726 Base-Backbone interact. energy: -0.631 local terms energy: -94.981390 where: bonds (distance) C4'-P energy: -16.477 bonds (distance) P-C4' energy: -19.457 flat angles C4'-P-C4' energy: -19.685 flat angles P-C4'-P energy: -13.204 tors. eta vs tors. theta energy: -26.159 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -279.048070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.048070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.302989 (E_RNA) where: Base-Base interactions energy: -187.792 where: short stacking energy: -75.071 Base-Backbone interact. energy: -0.004 local terms energy: -91.507346 where: bonds (distance) C4'-P energy: -18.678 bonds (distance) P-C4' energy: -16.851 flat angles C4'-P-C4' energy: -20.006 flat angles P-C4'-P energy: -9.787 tors. eta vs tors. theta energy: -26.185 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -281.816824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.816824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.995066 (E_RNA) where: Base-Base interactions energy: -195.756 where: short stacking energy: -83.314 Base-Backbone interact. energy: -0.096 local terms energy: -86.143548 where: bonds (distance) C4'-P energy: -16.610 bonds (distance) P-C4' energy: -11.281 flat angles C4'-P-C4' energy: -19.106 flat angles P-C4'-P energy: -13.379 tors. eta vs tors. theta energy: -25.768 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -265.174021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.174021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.455438 (E_RNA) where: Base-Base interactions energy: -189.928 where: short stacking energy: -80.108 Base-Backbone interact. energy: 0.567 local terms energy: -76.094036 where: bonds (distance) C4'-P energy: -16.780 bonds (distance) P-C4' energy: -8.218 flat angles C4'-P-C4' energy: -19.032 flat angles P-C4'-P energy: -8.467 tors. eta vs tors. theta energy: -23.597 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -264.870242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.870242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.135435 (E_RNA) where: Base-Base interactions energy: -186.295 where: short stacking energy: -83.777 Base-Backbone interact. energy: -0.522 local terms energy: -78.318563 where: bonds (distance) C4'-P energy: -13.555 bonds (distance) P-C4' energy: -15.016 flat angles C4'-P-C4' energy: -17.314 flat angles P-C4'-P energy: -12.217 tors. eta vs tors. theta energy: -20.217 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: 1, replica: 9 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -301.872699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.872699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.892430 (E_RNA) where: Base-Base interactions energy: -208.797 where: short stacking energy: -90.372 Base-Backbone interact. energy: -0.107 local terms energy: -92.988703 where: bonds (distance) C4'-P energy: -17.911 bonds (distance) P-C4' energy: -16.499 flat angles C4'-P-C4' energy: -20.877 flat angles P-C4'-P energy: -10.320 tors. eta vs tors. theta energy: -27.381 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -297.043332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.043332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.218583 (E_RNA) where: Base-Base interactions energy: -208.418 where: short stacking energy: -91.218 Base-Backbone interact. energy: -0.065 local terms energy: -88.736459 where: bonds (distance) C4'-P energy: -16.432 bonds (distance) P-C4' energy: -16.707 flat angles C4'-P-C4' energy: -19.334 flat angles P-C4'-P energy: -14.278 tors. eta vs tors. theta energy: -21.985 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -289.580140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.580140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.903682 (E_RNA) where: Base-Base interactions energy: -192.618 where: short stacking energy: -78.915 Base-Backbone interact. energy: -0.041 local terms energy: -97.245099 where: bonds (distance) C4'-P energy: -19.673 bonds (distance) P-C4' energy: -17.674 flat angles C4'-P-C4' energy: -19.988 flat angles P-C4'-P energy: -15.201 tors. eta vs tors. theta energy: -24.708 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -285.545033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.545033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.606273 (E_RNA) where: Base-Base interactions energy: -194.713 where: short stacking energy: -88.574 Base-Backbone interact. energy: -0.122 local terms energy: -90.771898 where: bonds (distance) C4'-P energy: -14.988 bonds (distance) P-C4' energy: -21.228 flat angles C4'-P-C4' energy: -19.201 flat angles P-C4'-P energy: -10.792 tors. eta vs tors. theta energy: -24.562 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: 5, replica: 3 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -282.977800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.977800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.977800 (E_RNA) where: Base-Base interactions energy: -206.363 where: short stacking energy: -89.653 Base-Backbone interact. energy: -0.018 local terms energy: -76.596479 where: bonds (distance) C4'-P energy: -11.436 bonds (distance) P-C4' energy: -10.822 flat angles C4'-P-C4' energy: -19.732 flat angles P-C4'-P energy: -7.260 tors. eta vs tors. theta energy: -27.347 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: 6, replica: 2 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -287.691353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.691353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.974202 (E_RNA) where: Base-Base interactions energy: -190.352 where: short stacking energy: -80.906 Base-Backbone interact. energy: -0.655 local terms energy: -96.967230 where: bonds (distance) C4'-P energy: -17.935 bonds (distance) P-C4' energy: -19.120 flat angles C4'-P-C4' energy: -20.997 flat angles P-C4'-P energy: -11.400 tors. eta vs tors. theta energy: -27.515 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -281.289188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.289188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.403324 (E_RNA) where: Base-Base interactions energy: -194.267 where: short stacking energy: -78.225 Base-Backbone interact. energy: -0.000 local terms energy: -87.136089 where: bonds (distance) C4'-P energy: -18.866 bonds (distance) P-C4' energy: -16.074 flat angles C4'-P-C4' energy: -16.088 flat angles P-C4'-P energy: -13.730 tors. eta vs tors. theta energy: -22.378 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -285.628636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.628636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.672253 (E_RNA) where: Base-Base interactions energy: -203.809 where: short stacking energy: -86.452 Base-Backbone interact. energy: -0.001 local terms energy: -81.861742 where: bonds (distance) C4'-P energy: -12.963 bonds (distance) P-C4' energy: -17.893 flat angles C4'-P-C4' energy: -14.818 flat angles P-C4'-P energy: -9.599 tors. eta vs tors. theta energy: -26.589 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -286.043704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.043704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.108637 (E_RNA) where: Base-Base interactions energy: -190.904 where: short stacking energy: -79.761 Base-Backbone interact. energy: -0.191 local terms energy: -95.014079 where: bonds (distance) C4'-P energy: -16.623 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -20.548 flat angles P-C4'-P energy: -11.012 tors. eta vs tors. theta energy: -27.525 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: 10, replica: 10 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -260.615569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.615569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.835966 (E_RNA) where: Base-Base interactions energy: -177.570 where: short stacking energy: -71.991 Base-Backbone interact. energy: 0.368 local terms energy: -83.633987 where: bonds (distance) C4'-P energy: -15.646 bonds (distance) P-C4' energy: -15.408 flat angles C4'-P-C4' energy: -14.030 flat angles P-C4'-P energy: -14.415 tors. eta vs tors. theta energy: -24.135 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: 1, replica: 8 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -304.046917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.046917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.064541 (E_RNA) where: Base-Base interactions energy: -206.078 where: short stacking energy: -89.230 Base-Backbone interact. energy: -0.002 local terms energy: -97.985119 where: bonds (distance) C4'-P energy: -19.839 bonds (distance) P-C4' energy: -19.781 flat angles C4'-P-C4' energy: -20.029 flat angles P-C4'-P energy: -14.206 tors. eta vs tors. theta energy: -24.131 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: 2, replica: 9 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -296.577338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.577338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.706041 (E_RNA) where: Base-Base interactions energy: -205.171 where: short stacking energy: -91.380 Base-Backbone interact. energy: -0.105 local terms energy: -91.430928 where: bonds (distance) C4'-P energy: -15.024 bonds (distance) P-C4' energy: -14.910 flat angles C4'-P-C4' energy: -18.479 flat angles P-C4'-P energy: -13.635 tors. eta vs tors. theta energy: -29.382 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -294.453621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.453621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.668531 (E_RNA) where: Base-Base interactions energy: -202.948 where: short stacking energy: -90.978 Base-Backbone interact. energy: -0.356 local terms energy: -91.364863 where: bonds (distance) C4'-P energy: -15.778 bonds (distance) P-C4' energy: -15.876 flat angles C4'-P-C4' energy: -20.773 flat angles P-C4'-P energy: -11.621 tors. eta vs tors. theta energy: -27.317 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -294.918274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.918274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.278966 (E_RNA) where: Base-Base interactions energy: -204.516 where: short stacking energy: -91.109 Base-Backbone interact. energy: -0.099 local terms energy: -90.663733 where: bonds (distance) C4'-P energy: -20.190 bonds (distance) P-C4' energy: -15.986 flat angles C4'-P-C4' energy: -17.947 flat angles P-C4'-P energy: -11.866 tors. eta vs tors. theta energy: -24.674 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: 3 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -288.541312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.541312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.566787 (E_RNA) where: Base-Base interactions energy: -209.278 where: short stacking energy: -87.957 Base-Backbone interact. energy: -0.218 local terms energy: -79.071009 where: bonds (distance) C4'-P energy: -11.293 bonds (distance) P-C4' energy: -19.197 flat angles C4'-P-C4' energy: -18.555 flat angles P-C4'-P energy: -4.305 tors. eta vs tors. theta energy: -25.721 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: 6, replica: 2 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -292.945138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.945138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.050040 (E_RNA) where: Base-Base interactions energy: -201.752 where: short stacking energy: -87.723 Base-Backbone interact. energy: -0.486 local terms energy: -90.812264 where: bonds (distance) C4'-P energy: -16.106 bonds (distance) P-C4' energy: -19.782 flat angles C4'-P-C4' energy: -20.077 flat angles P-C4'-P energy: -9.367 tors. eta vs tors. theta energy: -25.481 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: 7 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -270.970178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.970178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.147500 (E_RNA) where: Base-Base interactions energy: -182.562 where: short stacking energy: -79.067 Base-Backbone interact. energy: -0.078 local terms energy: -88.507719 where: bonds (distance) C4'-P energy: -18.263 bonds (distance) P-C4' energy: -15.715 flat angles C4'-P-C4' energy: -21.291 flat angles P-C4'-P energy: -10.184 tors. eta vs tors. theta energy: -23.054 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -279.104177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.104177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.307430 (E_RNA) where: Base-Base interactions energy: -192.395 where: short stacking energy: -85.454 Base-Backbone interact. energy: -0.579 local terms energy: -86.333078 where: bonds (distance) C4'-P energy: -9.872 bonds (distance) P-C4' energy: -18.731 flat angles C4'-P-C4' energy: -18.618 flat angles P-C4'-P energy: -12.587 tors. eta vs tors. theta energy: -26.525 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -274.595972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.595972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.662160 (E_RNA) where: Base-Base interactions energy: -186.112 where: short stacking energy: -79.760 Base-Backbone interact. energy: -0.008 local terms energy: -88.542465 where: bonds (distance) C4'-P energy: -17.777 bonds (distance) P-C4' energy: -17.675 flat angles C4'-P-C4' energy: -17.696 flat angles P-C4'-P energy: -10.747 tors. eta vs tors. theta energy: -24.648 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: 10, replica: 1 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -257.005727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.005727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.385667 (E_RNA) where: Base-Base interactions energy: -179.590 where: short stacking energy: -71.802 Base-Backbone interact. energy: -0.060 local terms energy: -77.735758 where: bonds (distance) C4'-P energy: -14.365 bonds (distance) P-C4' energy: -15.545 flat angles C4'-P-C4' energy: -14.873 flat angles P-C4'-P energy: -9.906 tors. eta vs tors. theta energy: -23.046 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -301.548701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.548701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.576834 (E_RNA) where: Base-Base interactions energy: -203.078 where: short stacking energy: -85.276 Base-Backbone interact. energy: -0.295 local terms energy: -98.204643 where: bonds (distance) C4'-P energy: -17.166 bonds (distance) P-C4' energy: -19.975 flat angles C4'-P-C4' energy: -21.289 flat angles P-C4'-P energy: -13.076 tors. eta vs tors. theta energy: -26.699 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: 5 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -302.321790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.321790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.473840 (E_RNA) where: Base-Base interactions energy: -205.837 where: short stacking energy: -80.840 Base-Backbone interact. energy: -0.655 local terms energy: -95.982166 where: bonds (distance) C4'-P energy: -16.048 bonds (distance) P-C4' energy: -19.822 flat angles C4'-P-C4' energy: -21.620 flat angles P-C4'-P energy: -10.225 tors. eta vs tors. theta energy: -28.267 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -290.065909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.065909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.243529 (E_RNA) where: Base-Base interactions energy: -197.956 where: short stacking energy: -87.278 Base-Backbone interact. energy: -0.916 local terms energy: -91.371694 where: bonds (distance) C4'-P energy: -20.361 bonds (distance) P-C4' energy: -20.073 flat angles C4'-P-C4' energy: -12.416 flat angles P-C4'-P energy: -11.997 tors. eta vs tors. theta energy: -26.525 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -289.282858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.282858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.370570 (E_RNA) where: Base-Base interactions energy: -202.069 where: short stacking energy: -84.369 Base-Backbone interact. energy: 0.434 local terms energy: -87.735676 where: bonds (distance) C4'-P energy: -15.790 bonds (distance) P-C4' energy: -15.979 flat angles C4'-P-C4' energy: -15.746 flat angles P-C4'-P energy: -12.722 tors. eta vs tors. theta energy: -27.499 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -287.239469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.239469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.507836 (E_RNA) where: Base-Base interactions energy: -200.002 where: short stacking energy: -87.022 Base-Backbone interact. energy: 0.020 local terms energy: -87.526256 where: bonds (distance) C4'-P energy: -17.603 bonds (distance) P-C4' energy: -13.899 flat angles C4'-P-C4' energy: -18.302 flat angles P-C4'-P energy: -10.983 tors. eta vs tors. theta energy: -26.740 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -281.257194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.257194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.334748 (E_RNA) where: Base-Base interactions energy: -193.980 where: short stacking energy: -82.780 Base-Backbone interact. energy: -0.259 local terms energy: -87.095217 where: bonds (distance) C4'-P energy: -18.003 bonds (distance) P-C4' energy: -12.018 flat angles C4'-P-C4' energy: -16.967 flat angles P-C4'-P energy: -13.805 tors. eta vs tors. theta energy: -26.302 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -274.305935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.305935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.410889 (E_RNA) where: Base-Base interactions energy: -191.278 where: short stacking energy: -80.172 Base-Backbone interact. energy: -0.024 local terms energy: -83.108304 where: bonds (distance) C4'-P energy: -10.260 bonds (distance) P-C4' energy: -19.958 flat angles C4'-P-C4' energy: -15.122 flat angles P-C4'-P energy: -11.386 tors. eta vs tors. theta energy: -26.382 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: 8, replica: 10 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -276.544464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.544464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.751317 (E_RNA) where: Base-Base interactions energy: -198.907 where: short stacking energy: -81.437 Base-Backbone interact. energy: -0.063 local terms energy: -77.780845 where: bonds (distance) C4'-P energy: -12.923 bonds (distance) P-C4' energy: -15.919 flat angles C4'-P-C4' energy: -17.986 flat angles P-C4'-P energy: -9.573 tors. eta vs tors. theta energy: -21.380 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -252.762741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.762741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.414861 (E_RNA) where: Base-Base interactions energy: -173.622 where: short stacking energy: -77.541 Base-Backbone interact. energy: -0.020 local terms energy: -79.772358 where: bonds (distance) C4'-P energy: -15.100 bonds (distance) P-C4' energy: -14.722 flat angles C4'-P-C4' energy: -11.985 flat angles P-C4'-P energy: -12.733 tors. eta vs tors. theta energy: -25.233 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: 10, replica: 1 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -215.347782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.347782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.426767 (E_RNA) where: Base-Base interactions energy: -148.052 where: short stacking energy: -58.982 Base-Backbone interact. energy: -0.002 local terms energy: -72.373392 where: bonds (distance) C4'-P energy: -14.551 bonds (distance) P-C4' energy: -11.001 flat angles C4'-P-C4' energy: -17.128 flat angles P-C4'-P energy: -11.518 tors. eta vs tors. theta energy: -18.175 Dist. restrs. and SS energy: 5.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -299.830236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.830236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.283169 (E_RNA) where: Base-Base interactions energy: -204.113 where: short stacking energy: -84.879 Base-Backbone interact. energy: -1.065 local terms energy: -95.105125 where: bonds (distance) C4'-P energy: -16.606 bonds (distance) P-C4' energy: -18.208 flat angles C4'-P-C4' energy: -21.290 flat angles P-C4'-P energy: -11.541 tors. eta vs tors. theta energy: -27.460 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -294.173211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.173211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.313944 (E_RNA) where: Base-Base interactions energy: -200.000 where: short stacking energy: -83.450 Base-Backbone interact. energy: -0.091 local terms energy: -94.223020 where: bonds (distance) C4'-P energy: -16.856 bonds (distance) P-C4' energy: -21.790 flat angles C4'-P-C4' energy: -19.118 flat angles P-C4'-P energy: -11.800 tors. eta vs tors. theta energy: -24.660 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -290.733265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.733265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.759925 (E_RNA) where: Base-Base interactions energy: -202.503 where: short stacking energy: -84.977 Base-Backbone interact. energy: 0.005 local terms energy: -88.262258 where: bonds (distance) C4'-P energy: -16.805 bonds (distance) P-C4' energy: -19.889 flat angles C4'-P-C4' energy: -14.344 flat angles P-C4'-P energy: -10.540 tors. eta vs tors. theta energy: -26.683 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: 3 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -284.138935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.138935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.258662 (E_RNA) where: Base-Base interactions energy: -199.004 where: short stacking energy: -86.269 Base-Backbone interact. energy: 0.299 local terms energy: -85.554146 where: bonds (distance) C4'-P energy: -19.596 bonds (distance) P-C4' energy: -15.056 flat angles C4'-P-C4' energy: -17.656 flat angles P-C4'-P energy: -9.541 tors. eta vs tors. theta energy: -23.706 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -278.681059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.681059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.143301 (E_RNA) where: Base-Base interactions energy: -190.662 where: short stacking energy: -78.376 Base-Backbone interact. energy: -0.266 local terms energy: -88.216081 where: bonds (distance) C4'-P energy: -13.203 bonds (distance) P-C4' energy: -16.226 flat angles C4'-P-C4' energy: -19.291 flat angles P-C4'-P energy: -12.530 tors. eta vs tors. theta energy: -26.966 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: 6 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -277.434432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.434432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.450009 (E_RNA) where: Base-Base interactions energy: -191.117 where: short stacking energy: -78.088 Base-Backbone interact. energy: -0.002 local terms energy: -86.330730 where: bonds (distance) C4'-P energy: -16.683 bonds (distance) P-C4' energy: -15.864 flat angles C4'-P-C4' energy: -19.424 flat angles P-C4'-P energy: -11.431 tors. eta vs tors. theta energy: -22.927 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: 7, replica: 10 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -269.780937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.780937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.835103 (E_RNA) where: Base-Base interactions energy: -185.864 where: short stacking energy: -83.491 Base-Backbone interact. energy: -0.006 local terms energy: -83.964803 where: bonds (distance) C4'-P energy: -16.970 bonds (distance) P-C4' energy: -19.828 flat angles C4'-P-C4' energy: -13.132 flat angles P-C4'-P energy: -10.945 tors. eta vs tors. theta energy: -23.090 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: 8, replica: 7 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -284.752537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.752537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.935057 (E_RNA) where: Base-Base interactions energy: -200.514 where: short stacking energy: -87.668 Base-Backbone interact. energy: -0.046 local terms energy: -84.374559 where: bonds (distance) C4'-P energy: -17.837 bonds (distance) P-C4' energy: -12.421 flat angles C4'-P-C4' energy: -20.553 flat angles P-C4'-P energy: -10.974 tors. eta vs tors. theta energy: -22.589 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -212.667284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.667284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.144359 (E_RNA) where: Base-Base interactions energy: -136.635 where: short stacking energy: -58.829 Base-Backbone interact. energy: -0.084 local terms energy: -81.424545 where: bonds (distance) C4'-P energy: -16.178 bonds (distance) P-C4' energy: -18.323 flat angles C4'-P-C4' energy: -16.762 flat angles P-C4'-P energy: -12.910 tors. eta vs tors. theta energy: -17.251 Dist. restrs. and SS energy: 5.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -264.175475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.175475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.279935 (E_RNA) where: Base-Base interactions energy: -180.690 where: short stacking energy: -76.475 Base-Backbone interact. energy: -0.019 local terms energy: -83.571149 where: bonds (distance) C4'-P energy: -9.930 bonds (distance) P-C4' energy: -16.276 flat angles C4'-P-C4' energy: -20.450 flat angles P-C4'-P energy: -11.009 tors. eta vs tors. theta energy: -25.905 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: 1, replica: 5 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -303.475096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.475096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.510036 (E_RNA) where: Base-Base interactions energy: -209.201 where: short stacking energy: -88.771 Base-Backbone interact. energy: -0.372 local terms energy: -93.937213 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -16.690 flat angles C4'-P-C4' energy: -18.971 flat angles P-C4'-P energy: -11.798 tors. eta vs tors. theta energy: -26.938 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -297.507049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.507049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.880282 (E_RNA) where: Base-Base interactions energy: -199.855 where: short stacking energy: -84.896 Base-Backbone interact. energy: -0.001 local terms energy: -98.024137 where: bonds (distance) C4'-P energy: -17.998 bonds (distance) P-C4' energy: -18.028 flat angles C4'-P-C4' energy: -19.351 flat angles P-C4'-P energy: -14.262 tors. eta vs tors. theta energy: -28.385 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: 9 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -297.790867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.790867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.113703 (E_RNA) where: Base-Base interactions energy: -201.206 where: short stacking energy: -86.960 Base-Backbone interact. energy: -0.000 local terms energy: -96.907682 where: bonds (distance) C4'-P energy: -14.678 bonds (distance) P-C4' energy: -18.988 flat angles C4'-P-C4' energy: -20.099 flat angles P-C4'-P energy: -16.859 tors. eta vs tors. theta energy: -26.284 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: 3 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -283.052442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.052442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.052442 (E_RNA) where: Base-Base interactions energy: -195.696 where: short stacking energy: -80.316 Base-Backbone interact. energy: -0.437 local terms energy: -86.920094 where: bonds (distance) C4'-P energy: -17.037 bonds (distance) P-C4' energy: -11.910 flat angles C4'-P-C4' energy: -16.475 flat angles P-C4'-P energy: -15.758 tors. eta vs tors. theta energy: -25.739 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -285.824148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.824148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.938604 (E_RNA) where: Base-Base interactions energy: -195.630 where: short stacking energy: -88.811 Base-Backbone interact. energy: -0.132 local terms energy: -90.175916 where: bonds (distance) C4'-P energy: -14.999 bonds (distance) P-C4' energy: -16.604 flat angles C4'-P-C4' energy: -19.201 flat angles P-C4'-P energy: -13.312 tors. eta vs tors. theta energy: -26.058 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -280.605207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.605207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.793638 (E_RNA) where: Base-Base interactions energy: -195.825 where: short stacking energy: -82.975 Base-Backbone interact. energy: 2.034 local terms energy: -87.002650 where: bonds (distance) C4'-P energy: -12.204 bonds (distance) P-C4' energy: -19.707 flat angles C4'-P-C4' energy: -14.142 flat angles P-C4'-P energy: -15.877 tors. eta vs tors. theta energy: -25.074 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -277.922848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.922848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.524985 (E_RNA) where: Base-Base interactions energy: -189.336 where: short stacking energy: -79.034 Base-Backbone interact. energy: -0.254 local terms energy: -88.934712 where: bonds (distance) C4'-P energy: -14.060 bonds (distance) P-C4' energy: -16.675 flat angles C4'-P-C4' energy: -18.577 flat angles P-C4'-P energy: -10.561 tors. eta vs tors. theta energy: -29.062 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: 8, replica: 7 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -274.510763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.510763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.619135 (E_RNA) where: Base-Base interactions energy: -190.738 where: short stacking energy: -80.004 Base-Backbone interact. energy: -0.019 local terms energy: -83.862242 where: bonds (distance) C4'-P energy: -11.775 bonds (distance) P-C4' energy: -15.106 flat angles C4'-P-C4' energy: -17.494 flat angles P-C4'-P energy: -12.793 tors. eta vs tors. theta energy: -26.694 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -223.631919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.631919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.165335 (E_RNA) where: Base-Base interactions energy: -153.792 where: short stacking energy: -66.591 Base-Backbone interact. energy: 1.055 local terms energy: -73.427928 where: bonds (distance) C4'-P energy: -16.673 bonds (distance) P-C4' energy: -16.794 flat angles C4'-P-C4' energy: -16.688 flat angles P-C4'-P energy: -8.127 tors. eta vs tors. theta energy: -15.145 Dist. restrs. and SS energy: 2.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -270.527120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.527120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.661869 (E_RNA) where: Base-Base interactions energy: -187.101 where: short stacking energy: -77.857 Base-Backbone interact. energy: -0.220 local terms energy: -83.341176 where: bonds (distance) C4'-P energy: -15.849 bonds (distance) P-C4' energy: -8.651 flat angles C4'-P-C4' energy: -18.234 flat angles P-C4'-P energy: -13.595 tors. eta vs tors. theta energy: -27.012 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: 1, replica: 5 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -302.612133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.612133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.742895 (E_RNA) where: Base-Base interactions energy: -208.852 where: short stacking energy: -93.527 Base-Backbone interact. energy: -0.057 local terms energy: -93.834033 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -14.431 flat angles C4'-P-C4' energy: -21.693 flat angles P-C4'-P energy: -11.122 tors. eta vs tors. theta energy: -26.343 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -296.279969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.279969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.448662 (E_RNA) where: Base-Base interactions energy: -209.953 where: short stacking energy: -92.358 Base-Backbone interact. energy: -0.213 local terms energy: -86.283284 where: bonds (distance) C4'-P energy: -16.180 bonds (distance) P-C4' energy: -14.769 flat angles C4'-P-C4' energy: -18.506 flat angles P-C4'-P energy: -7.685 tors. eta vs tors. theta energy: -29.143 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -299.594742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.594742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.976491 (E_RNA) where: Base-Base interactions energy: -203.612 where: short stacking energy: -88.261 Base-Backbone interact. energy: -0.125 local terms energy: -96.238858 where: bonds (distance) C4'-P energy: -17.885 bonds (distance) P-C4' energy: -17.327 flat angles C4'-P-C4' energy: -21.292 flat angles P-C4'-P energy: -12.770 tors. eta vs tors. theta energy: -26.964 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: 9 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -288.347764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.347764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.418839 (E_RNA) where: Base-Base interactions energy: -203.178 where: short stacking energy: -84.904 Base-Backbone interact. energy: 0.116 local terms energy: -85.356100 where: bonds (distance) C4'-P energy: -13.894 bonds (distance) P-C4' energy: -15.527 flat angles C4'-P-C4' energy: -13.363 flat angles P-C4'-P energy: -15.309 tors. eta vs tors. theta energy: -27.263 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: 2 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -294.000291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.000291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.115525 (E_RNA) where: Base-Base interactions energy: -201.766 where: short stacking energy: -88.819 Base-Backbone interact. energy: -0.167 local terms energy: -92.183109 where: bonds (distance) C4'-P energy: -16.503 bonds (distance) P-C4' energy: -19.055 flat angles C4'-P-C4' energy: -17.647 flat angles P-C4'-P energy: -12.778 tors. eta vs tors. theta energy: -26.200 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -282.456617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.456617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.582699 (E_RNA) where: Base-Base interactions energy: -196.359 where: short stacking energy: -87.341 Base-Backbone interact. energy: -0.028 local terms energy: -86.195052 where: bonds (distance) C4'-P energy: -18.701 bonds (distance) P-C4' energy: -16.986 flat angles C4'-P-C4' energy: -17.694 flat angles P-C4'-P energy: -10.133 tors. eta vs tors. theta energy: -22.682 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -280.535867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.535867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.625322 (E_RNA) where: Base-Base interactions energy: -192.280 where: short stacking energy: -74.957 Base-Backbone interact. energy: -0.313 local terms energy: -88.032917 where: bonds (distance) C4'-P energy: -16.694 bonds (distance) P-C4' energy: -15.379 flat angles C4'-P-C4' energy: -16.727 flat angles P-C4'-P energy: -12.240 tors. eta vs tors. theta energy: -26.994 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -279.013558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.013558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.280158 (E_RNA) where: Base-Base interactions energy: -192.407 where: short stacking energy: -84.207 Base-Backbone interact. energy: -0.156 local terms energy: -86.717509 where: bonds (distance) C4'-P energy: -15.978 bonds (distance) P-C4' energy: -15.877 flat angles C4'-P-C4' energy: -19.548 flat angles P-C4'-P energy: -10.310 tors. eta vs tors. theta energy: -25.004 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -215.714236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.714236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.982834 (E_RNA) where: Base-Base interactions energy: -142.381 where: short stacking energy: -58.192 Base-Backbone interact. energy: -0.383 local terms energy: -76.218663 where: bonds (distance) C4'-P energy: -13.645 bonds (distance) P-C4' energy: -13.941 flat angles C4'-P-C4' energy: -17.232 flat angles P-C4'-P energy: -14.885 tors. eta vs tors. theta energy: -16.516 Dist. restrs. and SS energy: 3.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -218.358439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.358439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.575838 (E_RNA) where: Base-Base interactions energy: -158.272 where: short stacking energy: -66.083 Base-Backbone interact. energy: 0.118 local terms energy: -62.422418 where: bonds (distance) C4'-P energy: -9.763 bonds (distance) P-C4' energy: -16.205 flat angles C4'-P-C4' energy: -5.677 flat angles P-C4'-P energy: -8.216 tors. eta vs tors. theta energy: -22.560 Dist. restrs. and SS energy: 2.217 (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: 5 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -304.037224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.037224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.062888 (E_RNA) where: Base-Base interactions energy: -204.411 where: short stacking energy: -87.494 Base-Backbone interact. energy: -0.010 local terms energy: -99.642462 where: bonds (distance) C4'-P energy: -18.093 bonds (distance) P-C4' energy: -19.919 flat angles C4'-P-C4' energy: -20.240 flat angles P-C4'-P energy: -15.006 tors. eta vs tors. theta energy: -26.383 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -297.857082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.857082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.035970 (E_RNA) where: Base-Base interactions energy: -204.537 where: short stacking energy: -89.330 Base-Backbone interact. energy: -0.077 local terms energy: -93.421610 where: bonds (distance) C4'-P energy: -16.764 bonds (distance) P-C4' energy: -19.214 flat angles C4'-P-C4' energy: -18.916 flat angles P-C4'-P energy: -10.528 tors. eta vs tors. theta energy: -28.000 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: 3 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -294.963070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.963070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.052711 (E_RNA) where: Base-Base interactions energy: -196.920 where: short stacking energy: -88.046 Base-Backbone interact. energy: -0.298 local terms energy: -97.835238 where: bonds (distance) C4'-P energy: -20.717 bonds (distance) P-C4' energy: -18.625 flat angles C4'-P-C4' energy: -21.777 flat angles P-C4'-P energy: -8.968 tors. eta vs tors. theta energy: -27.749 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: 2 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -288.328391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.328391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.599659 (E_RNA) where: Base-Base interactions energy: -196.175 where: short stacking energy: -84.080 Base-Backbone interact. energy: 0.641 local terms energy: -93.066024 where: bonds (distance) C4'-P energy: -16.085 bonds (distance) P-C4' energy: -16.423 flat angles C4'-P-C4' energy: -17.991 flat angles P-C4'-P energy: -17.094 tors. eta vs tors. theta energy: -25.472 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: 9 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -292.660226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.660226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.736698 (E_RNA) where: Base-Base interactions energy: -203.869 where: short stacking energy: -89.513 Base-Backbone interact. energy: -0.085 local terms energy: -88.782891 where: bonds (distance) C4'-P energy: -13.741 bonds (distance) P-C4' energy: -13.488 flat angles C4'-P-C4' energy: -21.984 flat angles P-C4'-P energy: -10.464 tors. eta vs tors. theta energy: -29.106 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -278.920723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.920723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.993858 (E_RNA) where: Base-Base interactions energy: -195.874 where: short stacking energy: -83.703 Base-Backbone interact. energy: -0.075 local terms energy: -83.045103 where: bonds (distance) C4'-P energy: -13.792 bonds (distance) P-C4' energy: -13.751 flat angles C4'-P-C4' energy: -17.795 flat angles P-C4'-P energy: -9.638 tors. eta vs tors. theta energy: -28.070 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -283.867734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.867734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.918650 (E_RNA) where: Base-Base interactions energy: -199.606 where: short stacking energy: -86.166 Base-Backbone interact. energy: -0.014 local terms energy: -84.299364 where: bonds (distance) C4'-P energy: -13.310 bonds (distance) P-C4' energy: -15.158 flat angles C4'-P-C4' energy: -19.432 flat angles P-C4'-P energy: -11.198 tors. eta vs tors. theta energy: -25.202 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: 8, replica: 10 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -280.757428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.757428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.862455 (E_RNA) where: Base-Base interactions energy: -191.776 where: short stacking energy: -86.912 Base-Backbone interact. energy: -0.049 local terms energy: -89.037986 where: bonds (distance) C4'-P energy: -13.651 bonds (distance) P-C4' energy: -18.866 flat angles C4'-P-C4' energy: -17.588 flat angles P-C4'-P energy: -12.122 tors. eta vs tors. theta energy: -26.811 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -260.001796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.001796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.330865 (E_RNA) where: Base-Base interactions energy: -179.539 where: short stacking energy: -78.499 Base-Backbone interact. energy: -0.473 local terms energy: -80.318324 where: bonds (distance) C4'-P energy: -12.867 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -14.547 flat angles P-C4'-P energy: -10.847 tors. eta vs tors. theta energy: -24.097 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: 103 Temperature: 1.350000 Total energy: -265.182129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.182129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.446956 (E_RNA) where: Base-Base interactions energy: -180.817 where: short stacking energy: -72.488 Base-Backbone interact. energy: 0.867 local terms energy: -85.497005 where: bonds (distance) C4'-P energy: -12.164 bonds (distance) P-C4' energy: -18.641 flat angles C4'-P-C4' energy: -17.217 flat angles P-C4'-P energy: -12.947 tors. eta vs tors. theta energy: -24.528 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: 1, replica: 8 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -302.592384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.592384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.766098 (E_RNA) where: Base-Base interactions energy: -205.804 where: short stacking energy: -90.693 Base-Backbone interact. energy: -0.083 local terms energy: -96.879906 where: bonds (distance) C4'-P energy: -19.816 bonds (distance) P-C4' energy: -17.988 flat angles C4'-P-C4' energy: -21.014 flat angles P-C4'-P energy: -11.129 tors. eta vs tors. theta energy: -26.932 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -292.562661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.562661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.094190 (E_RNA) where: Base-Base interactions energy: -198.746 where: short stacking energy: -83.790 Base-Backbone interact. energy: -0.654 local terms energy: -93.694637 where: bonds (distance) C4'-P energy: -12.482 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -18.955 flat angles P-C4'-P energy: -15.906 tors. eta vs tors. theta energy: -26.663 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -300.340653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.340653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.650176 (E_RNA) where: Base-Base interactions energy: -204.007 where: short stacking energy: -87.625 Base-Backbone interact. energy: -0.020 local terms energy: -96.623422 where: bonds (distance) C4'-P energy: -17.351 bonds (distance) P-C4' energy: -19.100 flat angles C4'-P-C4' energy: -17.081 flat angles P-C4'-P energy: -13.407 tors. eta vs tors. theta energy: -29.684 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: 3 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -290.036069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.036069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.328428 (E_RNA) where: Base-Base interactions energy: -200.245 where: short stacking energy: -90.816 Base-Backbone interact. energy: -0.390 local terms energy: -89.692995 where: bonds (distance) C4'-P energy: -14.215 bonds (distance) P-C4' energy: -18.579 flat angles C4'-P-C4' energy: -18.401 flat angles P-C4'-P energy: -12.236 tors. eta vs tors. theta energy: -26.261 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -284.321478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.321478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.388421 (E_RNA) where: Base-Base interactions energy: -193.492 where: short stacking energy: -80.411 Base-Backbone interact. energy: -0.292 local terms energy: -90.604478 where: bonds (distance) C4'-P energy: -15.989 bonds (distance) P-C4' energy: -18.406 flat angles C4'-P-C4' energy: -19.118 flat angles P-C4'-P energy: -10.642 tors. eta vs tors. theta energy: -26.449 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -284.485302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.485302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.789684 (E_RNA) where: Base-Base interactions energy: -194.156 where: short stacking energy: -86.475 Base-Backbone interact. energy: -0.074 local terms energy: -90.559165 where: bonds (distance) C4'-P energy: -18.449 bonds (distance) P-C4' energy: -15.960 flat angles C4'-P-C4' energy: -19.974 flat angles P-C4'-P energy: -9.725 tors. eta vs tors. theta energy: -26.451 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: 10 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -278.809042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.809042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.951146 (E_RNA) where: Base-Base interactions energy: -193.287 where: short stacking energy: -84.461 Base-Backbone interact. energy: -0.004 local terms energy: -85.660465 where: bonds (distance) C4'-P energy: -15.096 bonds (distance) P-C4' energy: -19.046 flat angles C4'-P-C4' energy: -18.323 flat angles P-C4'-P energy: -9.242 tors. eta vs tors. theta energy: -23.954 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: 8, replica: 6 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -281.064025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.064025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.261118 (E_RNA) where: Base-Base interactions energy: -197.572 where: short stacking energy: -82.456 Base-Backbone interact. energy: -0.272 local terms energy: -83.416348 where: bonds (distance) C4'-P energy: -15.428 bonds (distance) P-C4' energy: -17.229 flat angles C4'-P-C4' energy: -18.729 flat angles P-C4'-P energy: -6.914 tors. eta vs tors. theta energy: -25.117 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -269.873730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.873730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.873730 (E_RNA) where: Base-Base interactions energy: -183.544 where: short stacking energy: -78.262 Base-Backbone interact. energy: -0.289 local terms energy: -86.040374 where: bonds (distance) C4'-P energy: -16.096 bonds (distance) P-C4' energy: -17.300 flat angles C4'-P-C4' energy: -17.026 flat angles P-C4'-P energy: -10.105 tors. eta vs tors. theta energy: -25.513 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: 10, replica: 4 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -264.825160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.825160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.153751 (E_RNA) where: Base-Base interactions energy: -189.102 where: short stacking energy: -81.944 Base-Backbone interact. energy: 0.135 local terms energy: -76.187034 where: bonds (distance) C4'-P energy: -11.611 bonds (distance) P-C4' energy: -14.823 flat angles C4'-P-C4' energy: -13.577 flat angles P-C4'-P energy: -12.161 tors. eta vs tors. theta energy: -24.014 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -296.083131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.083131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.218606 (E_RNA) where: Base-Base interactions energy: -204.599 where: short stacking energy: -87.953 Base-Backbone interact. energy: -0.040 local terms energy: -91.579069 where: bonds (distance) C4'-P energy: -15.050 bonds (distance) P-C4' energy: -19.520 flat angles C4'-P-C4' energy: -19.851 flat angles P-C4'-P energy: -9.404 tors. eta vs tors. theta energy: -27.754 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: 2 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -300.147789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.147789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.147789 (E_RNA) where: Base-Base interactions energy: -204.807 where: short stacking energy: -87.661 Base-Backbone interact. energy: -0.229 local terms energy: -95.112523 where: bonds (distance) C4'-P energy: -13.791 bonds (distance) P-C4' energy: -20.534 flat angles C4'-P-C4' energy: -20.800 flat angles P-C4'-P energy: -11.535 tors. eta vs tors. theta energy: -28.452 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -300.164587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.164587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.170930 (E_RNA) where: Base-Base interactions energy: -208.700 where: short stacking energy: -88.543 Base-Backbone interact. energy: 0.091 local terms energy: -91.561632 where: bonds (distance) C4'-P energy: -14.445 bonds (distance) P-C4' energy: -16.237 flat angles C4'-P-C4' energy: -19.093 flat angles P-C4'-P energy: -13.855 tors. eta vs tors. theta energy: -27.932 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -290.577716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.577716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.119308 (E_RNA) where: Base-Base interactions energy: -198.636 where: short stacking energy: -85.481 Base-Backbone interact. energy: -0.336 local terms energy: -92.146850 where: bonds (distance) C4'-P energy: -16.673 bonds (distance) P-C4' energy: -18.393 flat angles C4'-P-C4' energy: -19.119 flat angles P-C4'-P energy: -10.840 tors. eta vs tors. theta energy: -27.122 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: 5, replica: 3 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -287.618522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.618522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.625800 (E_RNA) where: Base-Base interactions energy: -195.858 where: short stacking energy: -81.536 Base-Backbone interact. energy: -0.021 local terms energy: -91.746968 where: bonds (distance) C4'-P energy: -13.650 bonds (distance) P-C4' energy: -21.783 flat angles C4'-P-C4' energy: -21.343 flat angles P-C4'-P energy: -11.100 tors. eta vs tors. theta energy: -23.870 Dist. restrs. and SS energy: 0.007 (S_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: 105 Temperature: 1.150000 Total energy: -277.007978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.007978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.101032 (E_RNA) where: Base-Base interactions energy: -191.556 where: short stacking energy: -81.229 Base-Backbone interact. energy: -0.703 local terms energy: -84.842389 where: bonds (distance) C4'-P energy: -11.548 bonds (distance) P-C4' energy: -17.915 flat angles C4'-P-C4' energy: -16.695 flat angles P-C4'-P energy: -13.235 tors. eta vs tors. theta energy: -25.449 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: 7, replica: 9 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -281.806991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.806991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.923919 (E_RNA) where: Base-Base interactions energy: -195.429 where: short stacking energy: -85.004 Base-Backbone interact. energy: -0.001 local terms energy: -86.494350 where: bonds (distance) C4'-P energy: -14.139 bonds (distance) P-C4' energy: -16.224 flat angles C4'-P-C4' energy: -17.516 flat angles P-C4'-P energy: -9.451 tors. eta vs tors. theta energy: -29.164 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -265.013032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.013032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.319799 (E_RNA) where: Base-Base interactions energy: -187.090 where: short stacking energy: -76.129 Base-Backbone interact. energy: -0.021 local terms energy: -78.208858 where: bonds (distance) C4'-P energy: -16.896 bonds (distance) P-C4' energy: -11.967 flat angles C4'-P-C4' energy: -14.966 flat angles P-C4'-P energy: -11.905 tors. eta vs tors. theta energy: -22.474 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -242.427105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.427105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.704177 (E_RNA) where: Base-Base interactions energy: -168.814 where: short stacking energy: -68.575 Base-Backbone interact. energy: -0.119 local terms energy: -73.771077 where: bonds (distance) C4'-P energy: -13.332 bonds (distance) P-C4' energy: -17.234 flat angles C4'-P-C4' energy: -11.432 flat angles P-C4'-P energy: -10.262 tors. eta vs tors. theta energy: -21.511 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: 4 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -212.440178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.440178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.177612 (E_RNA) where: Base-Base interactions energy: -137.635 where: short stacking energy: -55.424 Base-Backbone interact. energy: -0.751 local terms energy: -76.791223 where: bonds (distance) C4'-P energy: -14.859 bonds (distance) P-C4' energy: -18.213 flat angles C4'-P-C4' energy: -20.560 flat angles P-C4'-P energy: -5.383 tors. eta vs tors. theta energy: -17.777 Dist. restrs. and SS energy: 2.737 (S_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: 106 Temperature: 0.900000 Total energy: -305.493759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.493759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.568660 (E_RNA) where: Base-Base interactions energy: -203.206 where: short stacking energy: -91.311 Base-Backbone interact. energy: -0.326 local terms energy: -102.036722 where: bonds (distance) C4'-P energy: -16.391 bonds (distance) P-C4' energy: -20.548 flat angles C4'-P-C4' energy: -20.503 flat angles P-C4'-P energy: -15.827 tors. eta vs tors. theta energy: -28.767 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: 2 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -298.732712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.732712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.094151 (E_RNA) where: Base-Base interactions energy: -201.973 where: short stacking energy: -89.221 Base-Backbone interact. energy: -0.138 local terms energy: -96.983881 where: bonds (distance) C4'-P energy: -15.992 bonds (distance) P-C4' energy: -20.449 flat angles C4'-P-C4' energy: -20.077 flat angles P-C4'-P energy: -15.083 tors. eta vs tors. theta energy: -25.383 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: 7 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -291.449308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.449308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.626599 (E_RNA) where: Base-Base interactions energy: -202.609 where: short stacking energy: -86.179 Base-Backbone interact. energy: 0.885 local terms energy: -89.902720 where: bonds (distance) C4'-P energy: -14.353 bonds (distance) P-C4' energy: -18.984 flat angles C4'-P-C4' energy: -17.280 flat angles P-C4'-P energy: -13.734 tors. eta vs tors. theta energy: -25.552 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -289.377982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.377982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.445341 (E_RNA) where: Base-Base interactions energy: -199.874 where: short stacking energy: -85.538 Base-Backbone interact. energy: -0.103 local terms energy: -89.468493 where: bonds (distance) C4'-P energy: -19.691 bonds (distance) P-C4' energy: -14.576 flat angles C4'-P-C4' energy: -17.684 flat angles P-C4'-P energy: -11.157 tors. eta vs tors. theta energy: -26.360 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: 10 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -286.397304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.397304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.687277 (E_RNA) where: Base-Base interactions energy: -196.453 where: short stacking energy: -83.474 Base-Backbone interact. energy: -0.151 local terms energy: -90.083353 where: bonds (distance) C4'-P energy: -15.382 bonds (distance) P-C4' energy: -19.599 flat angles C4'-P-C4' energy: -16.579 flat angles P-C4'-P energy: -12.003 tors. eta vs tors. theta energy: -26.521 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: 3 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -288.833326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.833326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.239562 (E_RNA) where: Base-Base interactions energy: -199.767 where: short stacking energy: -85.559 Base-Backbone interact. energy: -0.176 local terms energy: -89.296202 where: bonds (distance) C4'-P energy: -18.693 bonds (distance) P-C4' energy: -13.645 flat angles C4'-P-C4' energy: -19.519 flat angles P-C4'-P energy: -10.761 tors. eta vs tors. theta energy: -26.677 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -274.242927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.242927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.521898 (E_RNA) where: Base-Base interactions energy: -182.826 where: short stacking energy: -74.143 Base-Backbone interact. energy: -0.141 local terms energy: -91.554589 where: bonds (distance) C4'-P energy: -19.065 bonds (distance) P-C4' energy: -16.348 flat angles C4'-P-C4' energy: -20.823 flat angles P-C4'-P energy: -10.070 tors. eta vs tors. theta energy: -25.249 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -273.893998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.893998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.168187 (E_RNA) where: Base-Base interactions energy: -189.391 where: short stacking energy: -80.123 Base-Backbone interact. energy: -0.762 local terms energy: -84.014974 where: bonds (distance) C4'-P energy: -18.414 bonds (distance) P-C4' energy: -12.716 flat angles C4'-P-C4' energy: -18.176 flat angles P-C4'-P energy: -11.430 tors. eta vs tors. theta energy: -23.278 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -256.565863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.565863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.855006 (E_RNA) where: Base-Base interactions energy: -185.020 where: short stacking energy: -75.232 Base-Backbone interact. energy: 0.712 local terms energy: -72.547283 where: bonds (distance) C4'-P energy: -7.670 bonds (distance) P-C4' energy: -19.904 flat angles C4'-P-C4' energy: -12.438 flat angles P-C4'-P energy: -9.224 tors. eta vs tors. theta energy: -23.311 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -268.166465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.166465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.322389 (E_RNA) where: Base-Base interactions energy: -181.066 where: short stacking energy: -74.960 Base-Backbone interact. energy: -0.998 local terms energy: -86.258407 where: bonds (distance) C4'-P energy: -14.200 bonds (distance) P-C4' energy: -15.524 flat angles C4'-P-C4' energy: -19.846 flat angles P-C4'-P energy: -9.964 tors. eta vs tors. theta energy: -26.724 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -303.994445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.994445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.129861 (E_RNA) where: Base-Base interactions energy: -210.260 where: short stacking energy: -94.000 Base-Backbone interact. energy: -0.003 local terms energy: -93.866282 where: bonds (distance) C4'-P energy: -14.305 bonds (distance) P-C4' energy: -18.313 flat angles C4'-P-C4' energy: -20.031 flat angles P-C4'-P energy: -11.987 tors. eta vs tors. theta energy: -29.231 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: 7 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -300.306394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.306394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.799697 (E_RNA) where: Base-Base interactions energy: -208.830 where: short stacking energy: -91.478 Base-Backbone interact. energy: -0.001 local terms energy: -91.968935 where: bonds (distance) C4'-P energy: -14.558 bonds (distance) P-C4' energy: -18.782 flat angles C4'-P-C4' energy: -16.874 flat angles P-C4'-P energy: -14.201 tors. eta vs tors. theta energy: -27.555 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: 2 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -297.046831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.046831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.233989 (E_RNA) where: Base-Base interactions energy: -203.830 where: short stacking energy: -90.850 Base-Backbone interact. energy: -0.118 local terms energy: -93.286118 where: bonds (distance) C4'-P energy: -16.048 bonds (distance) P-C4' energy: -19.153 flat angles C4'-P-C4' energy: -18.481 flat angles P-C4'-P energy: -10.905 tors. eta vs tors. theta energy: -28.699 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: 107 Temperature: 1.050000 Total energy: -297.413425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.413425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.495256 (E_RNA) where: Base-Base interactions energy: -206.907 where: short stacking energy: -87.292 Base-Backbone interact. energy: -0.583 local terms energy: -90.005772 where: bonds (distance) C4'-P energy: -12.677 bonds (distance) P-C4' energy: -21.070 flat angles C4'-P-C4' energy: -19.161 flat angles P-C4'-P energy: -10.825 tors. eta vs tors. theta energy: -26.274 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -288.757517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.757517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.068562 (E_RNA) where: Base-Base interactions energy: -201.735 where: short stacking energy: -89.652 Base-Backbone interact. energy: -0.644 local terms energy: -86.689580 where: bonds (distance) C4'-P energy: -13.150 bonds (distance) P-C4' energy: -17.748 flat angles C4'-P-C4' energy: -18.940 flat angles P-C4'-P energy: -10.970 tors. eta vs tors. theta energy: -25.882 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -288.595530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.595530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.989762 (E_RNA) where: Base-Base interactions energy: -199.145 where: short stacking energy: -84.055 Base-Backbone interact. energy: -0.003 local terms energy: -89.841831 where: bonds (distance) C4'-P energy: -12.794 bonds (distance) P-C4' energy: -17.477 flat angles C4'-P-C4' energy: -19.619 flat angles P-C4'-P energy: -10.881 tors. eta vs tors. theta energy: -29.070 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: 1 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -277.130863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.130863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.339997 (E_RNA) where: Base-Base interactions energy: -189.727 where: short stacking energy: -83.246 Base-Backbone interact. energy: -0.543 local terms energy: -87.070345 where: bonds (distance) C4'-P energy: -16.676 bonds (distance) P-C4' energy: -16.916 flat angles C4'-P-C4' energy: -18.479 flat angles P-C4'-P energy: -12.479 tors. eta vs tors. theta energy: -22.519 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: 6 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -255.575710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.575710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.714339 (E_RNA) where: Base-Base interactions energy: -177.863 where: short stacking energy: -73.735 Base-Backbone interact. energy: -0.005 local terms energy: -77.847090 where: bonds (distance) C4'-P energy: -15.617 bonds (distance) P-C4' energy: -9.746 flat angles C4'-P-C4' energy: -14.429 flat angles P-C4'-P energy: -14.956 tors. eta vs tors. theta energy: -23.099 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -269.916162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.916162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.212619 (E_RNA) where: Base-Base interactions energy: -176.844 where: short stacking energy: -74.607 Base-Backbone interact. energy: -0.474 local terms energy: -92.894369 where: bonds (distance) C4'-P energy: -18.336 bonds (distance) P-C4' energy: -14.122 flat angles C4'-P-C4' energy: -20.067 flat angles P-C4'-P energy: -15.336 tors. eta vs tors. theta energy: -25.034 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -260.728655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.728655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.984897 (E_RNA) where: Base-Base interactions energy: -180.623 where: short stacking energy: -79.558 Base-Backbone interact. energy: -1.296 local terms energy: -79.065662 where: bonds (distance) C4'-P energy: -17.700 bonds (distance) P-C4' energy: -11.128 flat angles C4'-P-C4' energy: -18.317 flat angles P-C4'-P energy: -8.938 tors. eta vs tors. theta energy: -22.983 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -303.482585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.482585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.633050 (E_RNA) where: Base-Base interactions energy: -216.392 where: short stacking energy: -92.485 Base-Backbone interact. energy: -0.007 local terms energy: -87.234172 where: bonds (distance) C4'-P energy: -17.431 bonds (distance) P-C4' energy: -18.793 flat angles C4'-P-C4' energy: -16.238 flat angles P-C4'-P energy: -7.375 tors. eta vs tors. theta energy: -27.397 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: 7 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -299.007311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.007311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.088433 (E_RNA) where: Base-Base interactions energy: -205.989 where: short stacking energy: -91.748 Base-Backbone interact. energy: -0.001 local terms energy: -93.097993 where: bonds (distance) C4'-P energy: -16.577 bonds (distance) P-C4' energy: -15.767 flat angles C4'-P-C4' energy: -18.512 flat angles P-C4'-P energy: -13.454 tors. eta vs tors. theta energy: -28.788 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: 10 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -295.559253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.559253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.659911 (E_RNA) where: Base-Base interactions energy: -200.348 where: short stacking energy: -85.888 Base-Backbone interact. energy: -0.003 local terms energy: -95.309038 where: bonds (distance) C4'-P energy: -19.152 bonds (distance) P-C4' energy: -18.944 flat angles C4'-P-C4' energy: -18.684 flat angles P-C4'-P energy: -9.436 tors. eta vs tors. theta energy: -29.094 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: 4, replica: 2 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -289.452580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.452580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.593962 (E_RNA) where: Base-Base interactions energy: -195.817 where: short stacking energy: -87.044 Base-Backbone interact. energy: -0.002 local terms energy: -93.775200 where: bonds (distance) C4'-P energy: -17.985 bonds (distance) P-C4' energy: -18.625 flat angles C4'-P-C4' energy: -17.687 flat angles P-C4'-P energy: -13.925 tors. eta vs tors. theta energy: -25.553 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -283.225762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.225762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.391195 (E_RNA) where: Base-Base interactions energy: -202.186 where: short stacking energy: -82.812 Base-Backbone interact. energy: -0.077 local terms energy: -81.128353 where: bonds (distance) C4'-P energy: -15.315 bonds (distance) P-C4' energy: -14.834 flat angles C4'-P-C4' energy: -14.088 flat angles P-C4'-P energy: -12.639 tors. eta vs tors. theta energy: -24.253 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -288.277537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.277537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.339323 (E_RNA) where: Base-Base interactions energy: -200.853 where: short stacking energy: -88.651 Base-Backbone interact. energy: -0.021 local terms energy: -87.465157 where: bonds (distance) C4'-P energy: -13.659 bonds (distance) P-C4' energy: -17.575 flat angles C4'-P-C4' energy: -16.852 flat angles P-C4'-P energy: -11.797 tors. eta vs tors. theta energy: -27.582 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -278.476072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.476072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.643498 (E_RNA) where: Base-Base interactions energy: -195.188 where: short stacking energy: -82.403 Base-Backbone interact. energy: -0.096 local terms energy: -83.359507 where: bonds (distance) C4'-P energy: -10.745 bonds (distance) P-C4' energy: -16.533 flat angles C4'-P-C4' energy: -20.695 flat angles P-C4'-P energy: -9.685 tors. eta vs tors. theta energy: -25.702 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -273.038995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.038995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.286251 (E_RNA) where: Base-Base interactions energy: -190.905 where: short stacking energy: -77.379 Base-Backbone interact. energy: -0.014 local terms energy: -82.367111 where: bonds (distance) C4'-P energy: -16.605 bonds (distance) P-C4' energy: -15.629 flat angles C4'-P-C4' energy: -17.461 flat angles P-C4'-P energy: -8.585 tors. eta vs tors. theta energy: -24.087 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -268.274336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.274336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.489238 (E_RNA) where: Base-Base interactions energy: -188.365 where: short stacking energy: -80.443 Base-Backbone interact. energy: -0.002 local terms energy: -80.122193 where: bonds (distance) C4'-P energy: -12.165 bonds (distance) P-C4' energy: -13.346 flat angles C4'-P-C4' energy: -17.805 flat angles P-C4'-P energy: -10.582 tors. eta vs tors. theta energy: -26.224 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: 108 Temperature: 1.350000 Total energy: -260.188421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.188421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.564880 (E_RNA) where: Base-Base interactions energy: -171.549 where: short stacking energy: -80.856 Base-Backbone interact. energy: -0.006 local terms energy: -89.010235 where: bonds (distance) C4'-P energy: -15.350 bonds (distance) P-C4' energy: -16.895 flat angles C4'-P-C4' energy: -19.196 flat angles P-C4'-P energy: -14.080 tors. eta vs tors. theta energy: -23.489 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: 1, replica: 8 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -308.212755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.212755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.255738 (E_RNA) where: Base-Base interactions energy: -205.999 where: short stacking energy: -90.850 Base-Backbone interact. energy: -0.005 local terms energy: -102.252297 where: bonds (distance) C4'-P energy: -16.395 bonds (distance) P-C4' energy: -20.189 flat angles C4'-P-C4' energy: -21.539 flat angles P-C4'-P energy: -15.729 tors. eta vs tors. theta energy: -28.400 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -298.297547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.297547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.645293 (E_RNA) where: Base-Base interactions energy: -205.962 where: short stacking energy: -86.645 Base-Backbone interact. energy: -0.018 local terms energy: -92.665285 where: bonds (distance) C4'-P energy: -16.120 bonds (distance) P-C4' energy: -16.650 flat angles C4'-P-C4' energy: -20.400 flat angles P-C4'-P energy: -11.822 tors. eta vs tors. theta energy: -27.674 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: 10 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -290.404651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.404651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.648971 (E_RNA) where: Base-Base interactions energy: -197.549 where: short stacking energy: -83.371 Base-Backbone interact. energy: -0.127 local terms energy: -92.973153 where: bonds (distance) C4'-P energy: -17.364 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -16.669 flat angles P-C4'-P energy: -11.294 tors. eta vs tors. theta energy: -26.114 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: 2 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -289.504909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.504909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.850952 (E_RNA) where: Base-Base interactions energy: -196.972 where: short stacking energy: -85.298 Base-Backbone interact. energy: -0.319 local terms energy: -92.560063 where: bonds (distance) C4'-P energy: -19.852 bonds (distance) P-C4' energy: -15.300 flat angles C4'-P-C4' energy: -18.908 flat angles P-C4'-P energy: -10.074 tors. eta vs tors. theta energy: -28.426 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: 3 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -287.524217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.524217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.727006 (E_RNA) where: Base-Base interactions energy: -197.813 where: short stacking energy: -81.223 Base-Backbone interact. energy: 0.053 local terms energy: -89.966382 where: bonds (distance) C4'-P energy: -15.687 bonds (distance) P-C4' energy: -19.280 flat angles C4'-P-C4' energy: -17.862 flat angles P-C4'-P energy: -13.652 tors. eta vs tors. theta energy: -23.486 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -275.226078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.226078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.297972 (E_RNA) where: Base-Base interactions energy: -188.324 where: short stacking energy: -80.412 Base-Backbone interact. energy: -0.001 local terms energy: -86.972979 where: bonds (distance) C4'-P energy: -18.797 bonds (distance) P-C4' energy: -19.618 flat angles C4'-P-C4' energy: -13.655 flat angles P-C4'-P energy: -9.912 tors. eta vs tors. theta energy: -24.991 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -282.009027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.009027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.087106 (E_RNA) where: Base-Base interactions energy: -198.954 where: short stacking energy: -82.400 Base-Backbone interact. energy: -0.047 local terms energy: -83.086994 where: bonds (distance) C4'-P energy: -12.027 bonds (distance) P-C4' energy: -16.052 flat angles C4'-P-C4' energy: -19.506 flat angles P-C4'-P energy: -12.567 tors. eta vs tors. theta energy: -22.935 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: 8, replica: 6 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -270.366361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.366361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.648784 (E_RNA) where: Base-Base interactions energy: -190.317 where: short stacking energy: -84.850 Base-Backbone interact. energy: -0.376 local terms energy: -79.955603 where: bonds (distance) C4'-P energy: -12.763 bonds (distance) P-C4' energy: -18.223 flat angles C4'-P-C4' energy: -15.790 flat angles P-C4'-P energy: -10.407 tors. eta vs tors. theta energy: -22.772 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -255.223777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.223777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.874186 (E_RNA) where: Base-Base interactions energy: -172.217 where: short stacking energy: -75.970 Base-Backbone interact. energy: -0.149 local terms energy: -83.508427 where: bonds (distance) C4'-P energy: -14.577 bonds (distance) P-C4' energy: -14.571 flat angles C4'-P-C4' energy: -18.679 flat angles P-C4'-P energy: -10.974 tors. eta vs tors. theta energy: -24.708 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -248.380698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.380698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.247253 (E_RNA) where: Base-Base interactions energy: -168.117 where: short stacking energy: -62.942 Base-Backbone interact. energy: 0.762 local terms energy: -81.892001 where: bonds (distance) C4'-P energy: -14.314 bonds (distance) P-C4' energy: -16.357 flat angles C4'-P-C4' energy: -19.712 flat angles P-C4'-P energy: -11.974 tors. eta vs tors. theta energy: -19.535 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -297.386740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.386740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.540092 (E_RNA) where: Base-Base interactions energy: -203.744 where: short stacking energy: -88.361 Base-Backbone interact. energy: -0.021 local terms energy: -93.775533 where: bonds (distance) C4'-P energy: -16.134 bonds (distance) P-C4' energy: -19.048 flat angles C4'-P-C4' energy: -20.280 flat angles P-C4'-P energy: -9.604 tors. eta vs tors. theta energy: -28.708 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: 110 Temperature: 0.950000 Total energy: -299.709585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.709585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.832403 (E_RNA) where: Base-Base interactions energy: -205.661 where: short stacking energy: -93.666 Base-Backbone interact. energy: -0.169 local terms energy: -94.002965 where: bonds (distance) C4'-P energy: -18.305 bonds (distance) P-C4' energy: -16.184 flat angles C4'-P-C4' energy: -20.093 flat angles P-C4'-P energy: -12.121 tors. eta vs tors. theta energy: -27.300 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: 110 Temperature: 1.000000 Total energy: -296.327014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.327014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.970079 (E_RNA) where: Base-Base interactions energy: -205.590 where: short stacking energy: -90.268 Base-Backbone interact. energy: -0.349 local terms energy: -91.030671 where: bonds (distance) C4'-P energy: -15.687 bonds (distance) P-C4' energy: -18.342 flat angles C4'-P-C4' energy: -17.978 flat angles P-C4'-P energy: -11.745 tors. eta vs tors. theta energy: -27.278 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -292.641609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.641609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.709369 (E_RNA) where: Base-Base interactions energy: -198.021 where: short stacking energy: -88.407 Base-Backbone interact. energy: -0.611 local terms energy: -94.077638 where: bonds (distance) C4'-P energy: -17.570 bonds (distance) P-C4' energy: -19.776 flat angles C4'-P-C4' energy: -21.733 flat angles P-C4'-P energy: -7.459 tors. eta vs tors. theta energy: -27.540 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: 110 Temperature: 1.100000 Total energy: -280.473508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.473508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.619281 (E_RNA) where: Base-Base interactions energy: -197.979 where: short stacking energy: -86.648 Base-Backbone interact. energy: -0.458 local terms energy: -82.182422 where: bonds (distance) C4'-P energy: -9.788 bonds (distance) P-C4' energy: -13.694 flat angles C4'-P-C4' energy: -22.391 flat angles P-C4'-P energy: -12.038 tors. eta vs tors. theta energy: -24.271 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -286.368298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.368298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.566121 (E_RNA) where: Base-Base interactions energy: -199.287 where: short stacking energy: -89.601 Base-Backbone interact. energy: -0.009 local terms energy: -87.270753 where: bonds (distance) C4'-P energy: -13.447 bonds (distance) P-C4' energy: -18.650 flat angles C4'-P-C4' energy: -16.759 flat angles P-C4'-P energy: -12.085 tors. eta vs tors. theta energy: -26.331 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -276.064439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.064439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.149238 (E_RNA) where: Base-Base interactions energy: -193.000 where: short stacking energy: -81.735 Base-Backbone interact. energy: 0.023 local terms energy: -83.172536 where: bonds (distance) C4'-P energy: -18.369 bonds (distance) P-C4' energy: -15.353 flat angles C4'-P-C4' energy: -17.875 flat angles P-C4'-P energy: -7.785 tors. eta vs tors. theta energy: -23.791 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -268.595702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.595702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.044573 (E_RNA) where: Base-Base interactions energy: -181.240 where: short stacking energy: -74.561 Base-Backbone interact. energy: -0.010 local terms energy: -87.794892 where: bonds (distance) C4'-P energy: -17.313 bonds (distance) P-C4' energy: -18.119 flat angles C4'-P-C4' energy: -16.557 flat angles P-C4'-P energy: -11.261 tors. eta vs tors. theta energy: -24.544 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -242.845907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.845907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.457288 (E_RNA) where: Base-Base interactions energy: -169.864 where: short stacking energy: -68.310 Base-Backbone interact. energy: -0.961 local terms energy: -72.632065 where: bonds (distance) C4'-P energy: -14.418 bonds (distance) P-C4' energy: -9.424 flat angles C4'-P-C4' energy: -14.437 flat angles P-C4'-P energy: -10.751 tors. eta vs tors. theta energy: -23.602 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: 10, replica: 9 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -213.477051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.477051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.018899 (E_RNA) where: Base-Base interactions energy: -151.254 where: short stacking energy: -60.679 Base-Backbone interact. energy: 0.372 local terms energy: -63.137131 where: bonds (distance) C4'-P energy: -11.296 bonds (distance) P-C4' energy: -12.016 flat angles C4'-P-C4' energy: -19.157 flat angles P-C4'-P energy: -3.120 tors. eta vs tors. theta energy: -17.549 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: 7 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -292.406468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.406468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.569957 (E_RNA) where: Base-Base interactions energy: -204.819 where: short stacking energy: -88.859 Base-Backbone interact. energy: -0.037 local terms energy: -87.713302 where: bonds (distance) C4'-P energy: -13.692 bonds (distance) P-C4' energy: -19.034 flat angles C4'-P-C4' energy: -17.375 flat angles P-C4'-P energy: -11.160 tors. eta vs tors. theta energy: -26.452 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -302.021076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.021076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.368804 (E_RNA) where: Base-Base interactions energy: -209.546 where: short stacking energy: -91.115 Base-Backbone interact. energy: -0.001 local terms energy: -92.821368 where: bonds (distance) C4'-P energy: -18.924 bonds (distance) P-C4' energy: -14.053 flat angles C4'-P-C4' energy: -19.044 flat angles P-C4'-P energy: -13.787 tors. eta vs tors. theta energy: -27.013 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: 2 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -297.106516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.106516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.212138 (E_RNA) where: Base-Base interactions energy: -200.453 where: short stacking energy: -86.188 Base-Backbone interact. energy: -0.014 local terms energy: -96.744303 where: bonds (distance) C4'-P energy: -18.344 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -19.555 flat angles P-C4'-P energy: -9.960 tors. eta vs tors. theta energy: -28.896 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: 3 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -287.774370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.774370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.800661 (E_RNA) where: Base-Base interactions energy: -195.029 where: short stacking energy: -80.768 Base-Backbone interact. energy: -0.713 local terms energy: -92.058844 where: bonds (distance) C4'-P energy: -18.805 bonds (distance) P-C4' energy: -17.327 flat angles C4'-P-C4' energy: -16.650 flat angles P-C4'-P energy: -13.526 tors. eta vs tors. theta energy: -25.751 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -286.350577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.350577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.554160 (E_RNA) where: Base-Base interactions energy: -199.192 where: short stacking energy: -84.604 Base-Backbone interact. energy: -0.155 local terms energy: -87.207328 where: bonds (distance) C4'-P energy: -13.907 bonds (distance) P-C4' energy: -16.566 flat angles C4'-P-C4' energy: -17.756 flat angles P-C4'-P energy: -12.625 tors. eta vs tors. theta energy: -26.353 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -278.803311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.803311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.891999 (E_RNA) where: Base-Base interactions energy: -191.147 where: short stacking energy: -81.128 Base-Backbone interact. energy: -0.240 local terms energy: -87.504923 where: bonds (distance) C4'-P energy: -13.945 bonds (distance) P-C4' energy: -18.873 flat angles C4'-P-C4' energy: -19.632 flat angles P-C4'-P energy: -10.362 tors. eta vs tors. theta energy: -24.693 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -273.911320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.911320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.989866 (E_RNA) where: Base-Base interactions energy: -188.044 where: short stacking energy: -76.719 Base-Backbone interact. energy: -0.458 local terms energy: -85.488239 where: bonds (distance) C4'-P energy: -14.081 bonds (distance) P-C4' energy: -17.304 flat angles C4'-P-C4' energy: -16.551 flat angles P-C4'-P energy: -14.640 tors. eta vs tors. theta energy: -22.912 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -266.298415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.298415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.557901 (E_RNA) where: Base-Base interactions energy: -187.873 where: short stacking energy: -81.960 Base-Backbone interact. energy: 0.558 local terms energy: -79.242120 where: bonds (distance) C4'-P energy: -15.004 bonds (distance) P-C4' energy: -15.129 flat angles C4'-P-C4' energy: -15.332 flat angles P-C4'-P energy: -10.715 tors. eta vs tors. theta energy: -23.063 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -274.547746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.547746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.804661 (E_RNA) where: Base-Base interactions energy: -191.597 where: short stacking energy: -82.746 Base-Backbone interact. energy: -0.231 local terms energy: -82.976398 where: bonds (distance) C4'-P energy: -10.845 bonds (distance) P-C4' energy: -18.914 flat angles C4'-P-C4' energy: -16.582 flat angles P-C4'-P energy: -10.783 tors. eta vs tors. theta energy: -25.852 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: 9 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -220.352149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.352149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.283960 (E_RNA) where: Base-Base interactions energy: -152.545 where: short stacking energy: -69.072 Base-Backbone interact. energy: -0.132 local terms energy: -69.606241 where: bonds (distance) C4'-P energy: -11.427 bonds (distance) P-C4' energy: -15.165 flat angles C4'-P-C4' energy: -11.484 flat angles P-C4'-P energy: -11.220 tors. eta vs tors. theta energy: -20.311 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: 1, replica: 8 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -306.252276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.252276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.378533 (E_RNA) where: Base-Base interactions energy: -209.271 where: short stacking energy: -90.471 Base-Backbone interact. energy: -0.392 local terms energy: -96.716268 where: bonds (distance) C4'-P energy: -16.718 bonds (distance) P-C4' energy: -21.238 flat angles C4'-P-C4' energy: -17.490 flat angles P-C4'-P energy: -11.122 tors. eta vs tors. theta energy: -30.147 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -295.694751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.694751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.993228 (E_RNA) where: Base-Base interactions energy: -207.511 where: short stacking energy: -92.937 Base-Backbone interact. energy: -0.011 local terms energy: -88.470979 where: bonds (distance) C4'-P energy: -14.275 bonds (distance) P-C4' energy: -16.743 flat angles C4'-P-C4' energy: -19.696 flat angles P-C4'-P energy: -13.127 tors. eta vs tors. theta energy: -24.630 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -290.309129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.309129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.566667 (E_RNA) where: Base-Base interactions energy: -198.730 where: short stacking energy: -88.521 Base-Backbone interact. energy: -0.282 local terms energy: -91.554362 where: bonds (distance) C4'-P energy: -18.238 bonds (distance) P-C4' energy: -19.781 flat angles C4'-P-C4' energy: -16.584 flat angles P-C4'-P energy: -10.155 tors. eta vs tors. theta energy: -26.796 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -291.333457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.333457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.551912 (E_RNA) where: Base-Base interactions energy: -196.450 where: short stacking energy: -81.200 Base-Backbone interact. energy: -0.002 local terms energy: -95.099348 where: bonds (distance) C4'-P energy: -18.485 bonds (distance) P-C4' energy: -19.996 flat angles C4'-P-C4' energy: -16.828 flat angles P-C4'-P energy: -12.572 tors. eta vs tors. theta energy: -27.219 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -285.064117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.064117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.140448 (E_RNA) where: Base-Base interactions energy: -193.511 where: short stacking energy: -83.001 Base-Backbone interact. energy: -0.157 local terms energy: -91.472691 where: bonds (distance) C4'-P energy: -19.890 bonds (distance) P-C4' energy: -16.793 flat angles C4'-P-C4' energy: -18.611 flat angles P-C4'-P energy: -9.535 tors. eta vs tors. theta energy: -26.644 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -275.167067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.167067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.558199 (E_RNA) where: Base-Base interactions energy: -194.069 where: short stacking energy: -83.731 Base-Backbone interact. energy: -0.079 local terms energy: -81.410826 where: bonds (distance) C4'-P energy: -13.352 bonds (distance) P-C4' energy: -13.947 flat angles C4'-P-C4' energy: -16.611 flat angles P-C4'-P energy: -10.586 tors. eta vs tors. theta energy: -26.915 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: 1 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -276.557570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.557570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.815334 (E_RNA) where: Base-Base interactions energy: -185.203 where: short stacking energy: -73.193 Base-Backbone interact. energy: -0.094 local terms energy: -91.518452 where: bonds (distance) C4'-P energy: -19.366 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -17.297 flat angles P-C4'-P energy: -15.517 tors. eta vs tors. theta energy: -23.685 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -270.806835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.806835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.966847 (E_RNA) where: Base-Base interactions energy: -197.364 where: short stacking energy: -80.352 Base-Backbone interact. energy: -0.026 local terms energy: -73.577489 where: bonds (distance) C4'-P energy: -10.359 bonds (distance) P-C4' energy: -17.248 flat angles C4'-P-C4' energy: -14.068 flat angles P-C4'-P energy: -10.311 tors. eta vs tors. theta energy: -21.592 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -276.073561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.073561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.296734 (E_RNA) where: Base-Base interactions energy: -201.424 where: short stacking energy: -85.675 Base-Backbone interact. energy: -0.083 local terms energy: -74.790099 where: bonds (distance) C4'-P energy: -17.182 bonds (distance) P-C4' energy: -4.923 flat angles C4'-P-C4' energy: -17.319 flat angles P-C4'-P energy: -11.409 tors. eta vs tors. theta energy: -23.958 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: 9 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -228.616775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.616775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.559854 (E_RNA) where: Base-Base interactions energy: -158.979 where: short stacking energy: -72.650 Base-Backbone interact. energy: -0.875 local terms energy: -69.705959 where: bonds (distance) C4'-P energy: -19.471 bonds (distance) P-C4' energy: -5.812 flat angles C4'-P-C4' energy: -14.942 flat angles P-C4'-P energy: -8.950 tors. eta vs tors. theta energy: -20.530 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -301.341821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.341821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.618616 (E_RNA) where: Base-Base interactions energy: -201.799 where: short stacking energy: -88.223 Base-Backbone interact. energy: -0.129 local terms energy: -99.690084 where: bonds (distance) C4'-P energy: -18.553 bonds (distance) P-C4' energy: -19.320 flat angles C4'-P-C4' energy: -20.132 flat angles P-C4'-P energy: -14.645 tors. eta vs tors. theta energy: -27.040 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: 3 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -299.403800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.403800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.637489 (E_RNA) where: Base-Base interactions energy: -201.728 where: short stacking energy: -89.259 Base-Backbone interact. energy: -0.158 local terms energy: -97.752245 where: bonds (distance) C4'-P energy: -17.187 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -20.487 flat angles P-C4'-P energy: -15.407 tors. eta vs tors. theta energy: -25.155 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: 7 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -300.375582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.375582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.561123 (E_RNA) where: Base-Base interactions energy: -212.052 where: short stacking energy: -90.537 Base-Backbone interact. energy: -0.538 local terms energy: -87.970494 where: bonds (distance) C4'-P energy: -12.707 bonds (distance) P-C4' energy: -19.327 flat angles C4'-P-C4' energy: -16.599 flat angles P-C4'-P energy: -13.640 tors. eta vs tors. theta energy: -25.698 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -300.198190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.198190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.402695 (E_RNA) where: Base-Base interactions energy: -199.886 where: short stacking energy: -88.307 Base-Backbone interact. energy: -0.002 local terms energy: -100.514199 where: bonds (distance) C4'-P energy: -16.978 bonds (distance) P-C4' energy: -18.663 flat angles C4'-P-C4' energy: -21.929 flat angles P-C4'-P energy: -15.819 tors. eta vs tors. theta energy: -27.125 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: 2 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -281.245716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.245716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.472627 (E_RNA) where: Base-Base interactions energy: -194.865 where: short stacking energy: -84.288 Base-Backbone interact. energy: 1.491 local terms energy: -88.099307 where: bonds (distance) C4'-P energy: -15.703 bonds (distance) P-C4' energy: -15.695 flat angles C4'-P-C4' energy: -21.191 flat angles P-C4'-P energy: -10.816 tors. eta vs tors. theta energy: -24.694 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -288.379714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.379714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.466004 (E_RNA) where: Base-Base interactions energy: -200.559 where: short stacking energy: -87.359 Base-Backbone interact. energy: -0.005 local terms energy: -87.901519 where: bonds (distance) C4'-P energy: -15.703 bonds (distance) P-C4' energy: -12.108 flat angles C4'-P-C4' energy: -19.667 flat angles P-C4'-P energy: -12.930 tors. eta vs tors. theta energy: -27.494 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -282.534848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.534848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.586493 (E_RNA) where: Base-Base interactions energy: -196.236 where: short stacking energy: -84.345 Base-Backbone interact. energy: -0.005 local terms energy: -86.345750 where: bonds (distance) C4'-P energy: -16.093 bonds (distance) P-C4' energy: -17.980 flat angles C4'-P-C4' energy: -18.459 flat angles P-C4'-P energy: -11.545 tors. eta vs tors. theta energy: -22.269 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: 8, replica: 6 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -276.676667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.676667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.883149 (E_RNA) where: Base-Base interactions energy: -195.529 where: short stacking energy: -85.851 Base-Backbone interact. energy: 0.072 local terms energy: -81.426140 where: bonds (distance) C4'-P energy: -18.149 bonds (distance) P-C4' energy: -14.082 flat angles C4'-P-C4' energy: -14.741 flat angles P-C4'-P energy: -12.724 tors. eta vs tors. theta energy: -21.731 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -269.517668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.517668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.858182 (E_RNA) where: Base-Base interactions energy: -190.175 where: short stacking energy: -82.055 Base-Backbone interact. energy: -0.034 local terms energy: -79.648761 where: bonds (distance) C4'-P energy: -14.350 bonds (distance) P-C4' energy: -14.348 flat angles C4'-P-C4' energy: -18.455 flat angles P-C4'-P energy: -6.430 tors. eta vs tors. theta energy: -26.065 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -203.512950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.512950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.262116 (E_RNA) where: Base-Base interactions energy: -149.884 where: short stacking energy: -67.905 Base-Backbone interact. energy: -0.346 local terms energy: -59.032594 where: bonds (distance) C4'-P energy: -6.947 bonds (distance) P-C4' energy: -17.511 flat angles C4'-P-C4' energy: -14.082 flat angles P-C4'-P energy: -5.911 tors. eta vs tors. theta energy: -14.581 Dist. restrs. and SS energy: 5.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -299.874714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.874714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.981290 (E_RNA) where: Base-Base interactions energy: -203.326 where: short stacking energy: -86.992 Base-Backbone interact. energy: -0.316 local terms energy: -96.339459 where: bonds (distance) C4'-P energy: -15.570 bonds (distance) P-C4' energy: -18.913 flat angles C4'-P-C4' energy: -19.463 flat angles P-C4'-P energy: -15.669 tors. eta vs tors. theta energy: -26.724 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: 3 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -299.160672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.160672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.400459 (E_RNA) where: Base-Base interactions energy: -199.543 where: short stacking energy: -93.936 Base-Backbone interact. energy: 0.015 local terms energy: -99.872391 where: bonds (distance) C4'-P energy: -16.375 bonds (distance) P-C4' energy: -19.145 flat angles C4'-P-C4' energy: -22.120 flat angles P-C4'-P energy: -14.410 tors. eta vs tors. theta energy: -27.823 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -289.493159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.493159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.560313 (E_RNA) where: Base-Base interactions energy: -194.926 where: short stacking energy: -82.709 Base-Backbone interact. energy: -0.097 local terms energy: -94.536776 where: bonds (distance) C4'-P energy: -18.659 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -18.600 flat angles P-C4'-P energy: -10.121 tors. eta vs tors. theta energy: -26.098 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -291.601864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.601864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.781950 (E_RNA) where: Base-Base interactions energy: -195.796 where: short stacking energy: -84.644 Base-Backbone interact. energy: -0.002 local terms energy: -95.983760 where: bonds (distance) C4'-P energy: -15.824 bonds (distance) P-C4' energy: -19.259 flat angles C4'-P-C4' energy: -19.225 flat angles P-C4'-P energy: -13.691 tors. eta vs tors. theta energy: -27.985 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -289.168522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.168522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.397908 (E_RNA) where: Base-Base interactions energy: -190.176 where: short stacking energy: -80.423 Base-Backbone interact. energy: -0.158 local terms energy: -99.064060 where: bonds (distance) C4'-P energy: -19.683 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -19.822 flat angles P-C4'-P energy: -13.118 tors. eta vs tors. theta energy: -25.357 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -284.939406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.939406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.068485 (E_RNA) where: Base-Base interactions energy: -193.961 where: short stacking energy: -81.821 Base-Backbone interact. energy: -0.280 local terms energy: -90.827599 where: bonds (distance) C4'-P energy: -17.359 bonds (distance) P-C4' energy: -18.198 flat angles C4'-P-C4' energy: -16.990 flat angles P-C4'-P energy: -13.106 tors. eta vs tors. theta energy: -25.176 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -278.344569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.344569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.757026 (E_RNA) where: Base-Base interactions energy: -194.577 where: short stacking energy: -81.477 Base-Backbone interact. energy: -0.945 local terms energy: -83.235484 where: bonds (distance) C4'-P energy: -9.286 bonds (distance) P-C4' energy: -16.451 flat angles C4'-P-C4' energy: -18.121 flat angles P-C4'-P energy: -14.449 tors. eta vs tors. theta energy: -24.929 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: 1 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -279.039038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.039038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.135847 (E_RNA) where: Base-Base interactions energy: -197.580 where: short stacking energy: -79.923 Base-Backbone interact. energy: -0.002 local terms energy: -81.554185 where: bonds (distance) C4'-P energy: -11.750 bonds (distance) P-C4' energy: -14.969 flat angles C4'-P-C4' energy: -17.899 flat angles P-C4'-P energy: -11.530 tors. eta vs tors. theta energy: -25.406 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: 9, replica: 4 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -268.603301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.603301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.711734 (E_RNA) where: Base-Base interactions energy: -177.605 where: short stacking energy: -74.401 Base-Backbone interact. energy: -0.601 local terms energy: -90.506110 where: bonds (distance) C4'-P energy: -17.740 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -18.321 flat angles P-C4'-P energy: -12.588 tors. eta vs tors. theta energy: -23.051 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: 10, replica: 9 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -204.880036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.880036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.828031 (E_RNA) where: Base-Base interactions energy: -140.546 where: short stacking energy: -60.457 Base-Backbone interact. energy: -0.140 local terms energy: -70.141851 where: bonds (distance) C4'-P energy: -14.880 bonds (distance) P-C4' energy: -10.913 flat angles C4'-P-C4' energy: -18.528 flat angles P-C4'-P energy: -7.770 tors. eta vs tors. theta energy: -18.051 Dist. restrs. and SS energy: 5.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -303.919242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.919242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.055019 (E_RNA) where: Base-Base interactions energy: -208.432 where: short stacking energy: -94.836 Base-Backbone interact. energy: -0.156 local terms energy: -95.467152 where: bonds (distance) C4'-P energy: -19.397 bonds (distance) P-C4' energy: -16.849 flat angles C4'-P-C4' energy: -18.195 flat angles P-C4'-P energy: -12.588 tors. eta vs tors. theta energy: -28.438 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -295.513045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.513045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.599235 (E_RNA) where: Base-Base interactions energy: -199.011 where: short stacking energy: -88.231 Base-Backbone interact. energy: -0.004 local terms energy: -96.584125 where: bonds (distance) C4'-P energy: -19.528 bonds (distance) P-C4' energy: -18.328 flat angles C4'-P-C4' energy: -21.029 flat angles P-C4'-P energy: -10.878 tors. eta vs tors. theta energy: -26.822 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -295.482810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.482810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.768452 (E_RNA) where: Base-Base interactions energy: -203.345 where: short stacking energy: -91.971 Base-Backbone interact. energy: -0.000 local terms energy: -92.423413 where: bonds (distance) C4'-P energy: -12.359 bonds (distance) P-C4' energy: -18.293 flat angles C4'-P-C4' energy: -18.603 flat angles P-C4'-P energy: -16.402 tors. eta vs tors. theta energy: -26.767 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: 10 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -291.197374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.197374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.472715 (E_RNA) where: Base-Base interactions energy: -208.830 where: short stacking energy: -91.479 Base-Backbone interact. energy: -0.302 local terms energy: -82.341503 where: bonds (distance) C4'-P energy: -13.440 bonds (distance) P-C4' energy: -14.140 flat angles C4'-P-C4' energy: -16.836 flat angles P-C4'-P energy: -8.754 tors. eta vs tors. theta energy: -29.172 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: 7 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -294.462679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.462679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.606084 (E_RNA) where: Base-Base interactions energy: -197.893 where: short stacking energy: -85.964 Base-Backbone interact. energy: -0.186 local terms energy: -96.526790 where: bonds (distance) C4'-P energy: -18.212 bonds (distance) P-C4' energy: -15.945 flat angles C4'-P-C4' energy: -18.883 flat angles P-C4'-P energy: -14.236 tors. eta vs tors. theta energy: -29.251 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -280.706428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.706428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.970730 (E_RNA) where: Base-Base interactions energy: -185.422 where: short stacking energy: -84.934 Base-Backbone interact. energy: -0.327 local terms energy: -95.221693 where: bonds (distance) C4'-P energy: -14.915 bonds (distance) P-C4' energy: -17.395 flat angles C4'-P-C4' energy: -21.432 flat angles P-C4'-P energy: -15.541 tors. eta vs tors. theta energy: -25.939 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -277.901550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.901550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.120303 (E_RNA) where: Base-Base interactions energy: -192.086 where: short stacking energy: -74.310 Base-Backbone interact. energy: -0.006 local terms energy: -86.028398 where: bonds (distance) C4'-P energy: -15.611 bonds (distance) P-C4' energy: -14.190 flat angles C4'-P-C4' energy: -16.976 flat angles P-C4'-P energy: -12.669 tors. eta vs tors. theta energy: -26.582 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -282.667151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.667151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.715011 (E_RNA) where: Base-Base interactions energy: -196.963 where: short stacking energy: -81.775 Base-Backbone interact. energy: -0.058 local terms energy: -85.693910 where: bonds (distance) C4'-P energy: -12.847 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -17.487 flat angles P-C4'-P energy: -10.949 tors. eta vs tors. theta energy: -26.860 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: 9, replica: 4 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -264.341561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.341561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.584959 (E_RNA) where: Base-Base interactions energy: -181.116 where: short stacking energy: -75.613 Base-Backbone interact. energy: -0.014 local terms energy: -83.454622 where: bonds (distance) C4'-P energy: -17.621 bonds (distance) P-C4' energy: -16.924 flat angles C4'-P-C4' energy: -15.765 flat angles P-C4'-P energy: -8.501 tors. eta vs tors. theta energy: -24.644 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -216.003687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.003687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.722094 (E_RNA) where: Base-Base interactions energy: -138.301 where: short stacking energy: -52.591 Base-Backbone interact. energy: -0.186 local terms energy: -81.235000 where: bonds (distance) C4'-P energy: -13.444 bonds (distance) P-C4' energy: -20.520 flat angles C4'-P-C4' energy: -16.037 flat angles P-C4'-P energy: -11.906 tors. eta vs tors. theta energy: -19.328 Dist. restrs. and SS energy: 3.718 (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: 8 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -307.715371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.715371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.858206 (E_RNA) where: Base-Base interactions energy: -203.277 where: short stacking energy: -92.854 Base-Backbone interact. energy: -0.012 local terms energy: -104.569875 where: bonds (distance) C4'-P energy: -20.387 bonds (distance) P-C4' energy: -18.125 flat angles C4'-P-C4' energy: -21.490 flat angles P-C4'-P energy: -16.199 tors. eta vs tors. theta energy: -28.369 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -298.318668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.318668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.346995 (E_RNA) where: Base-Base interactions energy: -210.723 where: short stacking energy: -87.979 Base-Backbone interact. energy: -0.100 local terms energy: -87.523354 where: bonds (distance) C4'-P energy: -15.699 bonds (distance) P-C4' energy: -15.574 flat angles C4'-P-C4' energy: -17.766 flat angles P-C4'-P energy: -11.637 tors. eta vs tors. theta energy: -26.847 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -303.344222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.344222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.402076 (E_RNA) where: Base-Base interactions energy: -205.732 where: short stacking energy: -89.827 Base-Backbone interact. energy: -0.123 local terms energy: -97.547768 where: bonds (distance) C4'-P energy: -17.335 bonds (distance) P-C4' energy: -18.627 flat angles C4'-P-C4' energy: -20.355 flat angles P-C4'-P energy: -12.356 tors. eta vs tors. theta energy: -28.875 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -290.969375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.969375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.068466 (E_RNA) where: Base-Base interactions energy: -197.007 where: short stacking energy: -85.548 Base-Backbone interact. energy: -0.498 local terms energy: -93.563712 where: bonds (distance) C4'-P energy: -16.858 bonds (distance) P-C4' energy: -19.418 flat angles C4'-P-C4' energy: -18.493 flat angles P-C4'-P energy: -13.670 tors. eta vs tors. theta energy: -25.124 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -289.193812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.193812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.202356 (E_RNA) where: Base-Base interactions energy: -198.751 where: short stacking energy: -78.511 Base-Backbone interact. energy: 0.151 local terms energy: -90.602150 where: bonds (distance) C4'-P energy: -17.989 bonds (distance) P-C4' energy: -17.705 flat angles C4'-P-C4' energy: -16.576 flat angles P-C4'-P energy: -11.626 tors. eta vs tors. theta energy: -26.706 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -281.221275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.221275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.742841 (E_RNA) where: Base-Base interactions energy: -187.688 where: short stacking energy: -79.371 Base-Backbone interact. energy: 0.070 local terms energy: -94.125448 where: bonds (distance) C4'-P energy: -19.952 bonds (distance) P-C4' energy: -18.815 flat angles C4'-P-C4' energy: -17.049 flat angles P-C4'-P energy: -11.326 tors. eta vs tors. theta energy: -26.983 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -277.795576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.795576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.863854 (E_RNA) where: Base-Base interactions energy: -195.622 where: short stacking energy: -81.242 Base-Backbone interact. energy: -0.790 local terms energy: -81.451354 where: bonds (distance) C4'-P energy: -12.304 bonds (distance) P-C4' energy: -19.030 flat angles C4'-P-C4' energy: -19.030 flat angles P-C4'-P energy: -7.897 tors. eta vs tors. theta energy: -23.190 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: 8, replica: 2 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -271.296757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.296757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.702732 (E_RNA) where: Base-Base interactions energy: -184.977 where: short stacking energy: -76.751 Base-Backbone interact. energy: -0.002 local terms energy: -86.723464 where: bonds (distance) C4'-P energy: -17.757 bonds (distance) P-C4' energy: -15.769 flat angles C4'-P-C4' energy: -16.293 flat angles P-C4'-P energy: -10.670 tors. eta vs tors. theta energy: -26.235 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -269.196987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.196987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.200649 (E_RNA) where: Base-Base interactions energy: -186.433 where: short stacking energy: -73.969 Base-Backbone interact. energy: -0.100 local terms energy: -82.666902 where: bonds (distance) C4'-P energy: -13.768 bonds (distance) P-C4' energy: -14.856 flat angles C4'-P-C4' energy: -15.779 flat angles P-C4'-P energy: -14.407 tors. eta vs tors. theta energy: -23.857 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -219.142578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.142578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.351941 (E_RNA) where: Base-Base interactions energy: -153.084 where: short stacking energy: -69.271 Base-Backbone interact. energy: -0.540 local terms energy: -68.727471 where: bonds (distance) C4'-P energy: -11.602 bonds (distance) P-C4' energy: -17.269 flat angles C4'-P-C4' energy: -12.862 flat angles P-C4'-P energy: -9.191 tors. eta vs tors. theta energy: -17.803 Dist. restrs. and SS energy: 3.209 (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: 8 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -304.643757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.643757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.705975 (E_RNA) where: Base-Base interactions energy: -200.709 where: short stacking energy: -88.824 Base-Backbone interact. energy: -0.090 local terms energy: -103.906848 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -20.506 flat angles P-C4'-P energy: -13.761 tors. eta vs tors. theta energy: -27.480 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: 10 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -303.372979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.372979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.874479 (E_RNA) where: Base-Base interactions energy: -203.574 where: short stacking energy: -92.486 Base-Backbone interact. energy: -0.016 local terms energy: -100.284113 where: bonds (distance) C4'-P energy: -18.780 bonds (distance) P-C4' energy: -19.463 flat angles C4'-P-C4' energy: -21.133 flat angles P-C4'-P energy: -14.096 tors. eta vs tors. theta energy: -26.812 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -297.168073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.168073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.168073 (E_RNA) where: Base-Base interactions energy: -202.963 where: short stacking energy: -86.899 Base-Backbone interact. energy: -0.008 local terms energy: -94.196891 where: bonds (distance) C4'-P energy: -19.201 bonds (distance) P-C4' energy: -16.867 flat angles C4'-P-C4' energy: -19.107 flat angles P-C4'-P energy: -13.063 tors. eta vs tors. theta energy: -25.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -296.649760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.649760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.822989 (E_RNA) where: Base-Base interactions energy: -207.027 where: short stacking energy: -92.393 Base-Backbone interact. energy: 0.075 local terms energy: -89.870945 where: bonds (distance) C4'-P energy: -18.080 bonds (distance) P-C4' energy: -18.318 flat angles C4'-P-C4' energy: -15.695 flat angles P-C4'-P energy: -11.943 tors. eta vs tors. theta energy: -25.834 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: 6 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -292.561016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.561016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.769049 (E_RNA) where: Base-Base interactions energy: -193.951 where: short stacking energy: -82.246 Base-Backbone interact. energy: -0.002 local terms energy: -98.816294 where: bonds (distance) C4'-P energy: -19.082 bonds (distance) P-C4' energy: -19.667 flat angles C4'-P-C4' energy: -19.001 flat angles P-C4'-P energy: -11.518 tors. eta vs tors. theta energy: -29.549 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: 7 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -280.132992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.132992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.538888 (E_RNA) where: Base-Base interactions energy: -186.890 where: short stacking energy: -83.220 Base-Backbone interact. energy: -0.009 local terms energy: -93.640711 where: bonds (distance) C4'-P energy: -16.965 bonds (distance) P-C4' energy: -18.382 flat angles C4'-P-C4' energy: -16.576 flat angles P-C4'-P energy: -14.149 tors. eta vs tors. theta energy: -27.569 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -279.753002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.753002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.980933 (E_RNA) where: Base-Base interactions energy: -201.266 where: short stacking energy: -85.922 Base-Backbone interact. energy: -0.268 local terms energy: -78.447102 where: bonds (distance) C4'-P energy: -12.014 bonds (distance) P-C4' energy: -15.890 flat angles C4'-P-C4' energy: -15.784 flat angles P-C4'-P energy: -9.962 tors. eta vs tors. theta energy: -24.797 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -265.179283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.179283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.184472 (E_RNA) where: Base-Base interactions energy: -179.299 where: short stacking energy: -75.328 Base-Backbone interact. energy: 3.099 local terms energy: -88.984200 where: bonds (distance) C4'-P energy: -17.558 bonds (distance) P-C4' energy: -19.030 flat angles C4'-P-C4' energy: -15.177 flat angles P-C4'-P energy: -14.463 tors. eta vs tors. theta energy: -22.755 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -272.999378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.999378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.172422 (E_RNA) where: Base-Base interactions energy: -185.015 where: short stacking energy: -79.908 Base-Backbone interact. energy: -0.099 local terms energy: -88.058370 where: bonds (distance) C4'-P energy: -19.201 bonds (distance) P-C4' energy: -16.518 flat angles C4'-P-C4' energy: -14.944 flat angles P-C4'-P energy: -11.379 tors. eta vs tors. theta energy: -26.016 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -258.691636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.691636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.230915 (E_RNA) where: Base-Base interactions energy: -181.951 where: short stacking energy: -69.059 Base-Backbone interact. energy: -0.041 local terms energy: -77.239272 where: bonds (distance) C4'-P energy: -9.901 bonds (distance) P-C4' energy: -13.330 flat angles C4'-P-C4' energy: -19.784 flat angles P-C4'-P energy: -12.493 tors. eta vs tors. theta energy: -21.730 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -311.529822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.529822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.560682 (E_RNA) where: Base-Base interactions energy: -213.460 where: short stacking energy: -96.676 Base-Backbone interact. energy: -0.107 local terms energy: -97.993365 where: bonds (distance) C4'-P energy: -15.223 bonds (distance) P-C4' energy: -22.470 flat angles C4'-P-C4' energy: -19.881 flat angles P-C4'-P energy: -11.549 tors. eta vs tors. theta energy: -28.869 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -297.136069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.136069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.158549 (E_RNA) where: Base-Base interactions energy: -205.318 where: short stacking energy: -92.488 Base-Backbone interact. energy: 1.098 local terms energy: -92.938091 where: bonds (distance) C4'-P energy: -15.845 bonds (distance) P-C4' energy: -16.221 flat angles C4'-P-C4' energy: -19.241 flat angles P-C4'-P energy: -12.999 tors. eta vs tors. theta energy: -28.633 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: 3, replica: 3 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -295.355094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.355094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.413374 (E_RNA) where: Base-Base interactions energy: -202.129 where: short stacking energy: -86.234 Base-Backbone interact. energy: -0.158 local terms energy: -93.126486 where: bonds (distance) C4'-P energy: -20.626 bonds (distance) P-C4' energy: -18.618 flat angles C4'-P-C4' energy: -16.902 flat angles P-C4'-P energy: -11.367 tors. eta vs tors. theta energy: -25.614 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -295.253752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.253752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.374828 (E_RNA) where: Base-Base interactions energy: -195.621 where: short stacking energy: -87.687 Base-Backbone interact. energy: -0.512 local terms energy: -99.241484 where: bonds (distance) C4'-P energy: -16.317 bonds (distance) P-C4' energy: -19.915 flat angles C4'-P-C4' energy: -19.430 flat angles P-C4'-P energy: -15.409 tors. eta vs tors. theta energy: -28.170 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: 118 Temperature: 1.100000 Total energy: -289.446278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.446278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.584680 (E_RNA) where: Base-Base interactions energy: -186.903 where: short stacking energy: -77.544 Base-Backbone interact. energy: -0.108 local terms energy: -102.573719 where: bonds (distance) C4'-P energy: -19.872 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -19.571 flat angles P-C4'-P energy: -16.068 tors. eta vs tors. theta energy: -26.428 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: 6 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -286.945705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.945705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.300911 (E_RNA) where: Base-Base interactions energy: -207.861 where: short stacking energy: -85.671 Base-Backbone interact. energy: -0.159 local terms energy: -79.280331 where: bonds (distance) C4'-P energy: -14.950 bonds (distance) P-C4' energy: -13.945 flat angles C4'-P-C4' energy: -16.799 flat angles P-C4'-P energy: -7.701 tors. eta vs tors. theta energy: -25.885 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: 4 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -276.714883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.714883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.875139 (E_RNA) where: Base-Base interactions energy: -189.492 where: short stacking energy: -76.820 Base-Backbone interact. energy: 1.665 local terms energy: -89.047897 where: bonds (distance) C4'-P energy: -16.867 bonds (distance) P-C4' energy: -17.489 flat angles C4'-P-C4' energy: -17.322 flat angles P-C4'-P energy: -13.995 tors. eta vs tors. theta energy: -23.375 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -271.445329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.445329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.500314 (E_RNA) where: Base-Base interactions energy: -196.588 where: short stacking energy: -82.351 Base-Backbone interact. energy: -0.000 local terms energy: -74.912421 where: bonds (distance) C4'-P energy: -13.949 bonds (distance) P-C4' energy: -17.192 flat angles C4'-P-C4' energy: -16.482 flat angles P-C4'-P energy: -6.695 tors. eta vs tors. theta energy: -20.595 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -260.184583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.184583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.508000 (E_RNA) where: Base-Base interactions energy: -186.469 where: short stacking energy: -83.761 Base-Backbone interact. energy: -0.041 local terms energy: -73.997569 where: bonds (distance) C4'-P energy: -5.729 bonds (distance) P-C4' energy: -16.132 flat angles C4'-P-C4' energy: -18.862 flat angles P-C4'-P energy: -7.198 tors. eta vs tors. theta energy: -26.076 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: 9 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -213.760568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.760568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.491592 (E_RNA) where: Base-Base interactions energy: -144.183 where: short stacking energy: -61.007 Base-Backbone interact. energy: -0.241 local terms energy: -77.067955 where: bonds (distance) C4'-P energy: -13.542 bonds (distance) P-C4' energy: -17.751 flat angles C4'-P-C4' energy: -20.639 flat angles P-C4'-P energy: -11.162 tors. eta vs tors. theta energy: -13.974 Dist. restrs. and SS energy: 7.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -300.274282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.274282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.774903 (E_RNA) where: Base-Base interactions energy: -204.661 where: short stacking energy: -89.554 Base-Backbone interact. energy: -0.042 local terms energy: -96.072333 where: bonds (distance) C4'-P energy: -16.113 bonds (distance) P-C4' energy: -19.561 flat angles C4'-P-C4' energy: -19.837 flat angles P-C4'-P energy: -11.885 tors. eta vs tors. theta energy: -28.676 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: 119 Temperature: 0.950000 Total energy: -295.309952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.309952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.424301 (E_RNA) where: Base-Base interactions energy: -201.312 where: short stacking energy: -82.297 Base-Backbone interact. energy: -0.160 local terms energy: -93.953159 where: bonds (distance) C4'-P energy: -17.964 bonds (distance) P-C4' energy: -18.572 flat angles C4'-P-C4' energy: -20.711 flat angles P-C4'-P energy: -9.233 tors. eta vs tors. theta energy: -27.473 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -295.811221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.811221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.911655 (E_RNA) where: Base-Base interactions energy: -206.447 where: short stacking energy: -90.184 Base-Backbone interact. energy: -0.037 local terms energy: -89.427732 where: bonds (distance) C4'-P energy: -15.873 bonds (distance) P-C4' energy: -11.641 flat angles C4'-P-C4' energy: -21.313 flat angles P-C4'-P energy: -11.761 tors. eta vs tors. theta energy: -28.840 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -286.480614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.480614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.692393 (E_RNA) where: Base-Base interactions energy: -200.991 where: short stacking energy: -87.272 Base-Backbone interact. energy: -0.486 local terms energy: -85.215859 where: bonds (distance) C4'-P energy: -14.129 bonds (distance) P-C4' energy: -17.719 flat angles C4'-P-C4' energy: -20.419 flat angles P-C4'-P energy: -7.310 tors. eta vs tors. theta energy: -25.638 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: 7 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -286.154209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.154209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.717203 (E_RNA) where: Base-Base interactions energy: -196.368 where: short stacking energy: -85.381 Base-Backbone interact. energy: -0.122 local terms energy: -90.227470 where: bonds (distance) C4'-P energy: -17.658 bonds (distance) P-C4' energy: -17.981 flat angles C4'-P-C4' energy: -19.101 flat angles P-C4'-P energy: -11.311 tors. eta vs tors. theta energy: -24.176 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: 4 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -279.343919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.343919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.485635 (E_RNA) where: Base-Base interactions energy: -192.848 where: short stacking energy: -85.066 Base-Backbone interact. energy: -0.027 local terms energy: -86.610356 where: bonds (distance) C4'-P energy: -16.780 bonds (distance) P-C4' energy: -13.128 flat angles C4'-P-C4' energy: -17.921 flat angles P-C4'-P energy: -13.221 tors. eta vs tors. theta energy: -25.561 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: 7, replica: 6 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -287.113461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.113461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.501266 (E_RNA) where: Base-Base interactions energy: -196.691 where: short stacking energy: -89.269 Base-Backbone interact. energy: 0.981 local terms energy: -91.791552 where: bonds (distance) C4'-P energy: -13.200 bonds (distance) P-C4' energy: -17.182 flat angles C4'-P-C4' energy: -20.342 flat angles P-C4'-P energy: -13.557 tors. eta vs tors. theta energy: -27.511 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -266.843065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.843065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.249194 (E_RNA) where: Base-Base interactions energy: -180.243 where: short stacking energy: -76.138 Base-Backbone interact. energy: -0.045 local terms energy: -86.960258 where: bonds (distance) C4'-P energy: -18.292 bonds (distance) P-C4' energy: -17.379 flat angles C4'-P-C4' energy: -18.526 flat angles P-C4'-P energy: -9.049 tors. eta vs tors. theta energy: -23.715 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -272.881292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.881292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.302524 (E_RNA) where: Base-Base interactions energy: -190.893 where: short stacking energy: -83.657 Base-Backbone interact. energy: -0.028 local terms energy: -82.381593 where: bonds (distance) C4'-P energy: -16.511 bonds (distance) P-C4' energy: -15.725 flat angles C4'-P-C4' energy: -15.266 flat angles P-C4'-P energy: -9.322 tors. eta vs tors. theta energy: -25.558 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: 9 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -235.227569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.227569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.829106 (E_RNA) where: Base-Base interactions energy: -166.578 where: short stacking energy: -67.066 Base-Backbone interact. energy: -0.003 local terms energy: -69.248072 where: bonds (distance) C4'-P energy: -16.026 bonds (distance) P-C4' energy: -9.040 flat angles C4'-P-C4' energy: -16.611 flat angles P-C4'-P energy: -7.516 tors. eta vs tors. theta energy: -20.055 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: 3 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -305.100676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.100676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.100676 (E_RNA) where: Base-Base interactions energy: -212.318 where: short stacking energy: -93.155 Base-Backbone interact. energy: -0.001 local terms energy: -92.781609 where: bonds (distance) C4'-P energy: -17.246 bonds (distance) P-C4' energy: -17.172 flat angles C4'-P-C4' energy: -19.286 flat angles P-C4'-P energy: -13.641 tors. eta vs tors. theta energy: -25.436 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -291.314018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.314018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.385043 (E_RNA) where: Base-Base interactions energy: -198.185 where: short stacking energy: -82.330 Base-Backbone interact. energy: -0.041 local terms energy: -93.159499 where: bonds (distance) C4'-P energy: -18.947 bonds (distance) P-C4' energy: -17.547 flat angles C4'-P-C4' energy: -19.590 flat angles P-C4'-P energy: -11.166 tors. eta vs tors. theta energy: -25.910 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -297.672965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.672965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.693947 (E_RNA) where: Base-Base interactions energy: -203.742 where: short stacking energy: -93.703 Base-Backbone interact. energy: -0.060 local terms energy: -93.891220 where: bonds (distance) C4'-P energy: -18.518 bonds (distance) P-C4' energy: -13.351 flat angles C4'-P-C4' energy: -20.369 flat angles P-C4'-P energy: -13.110 tors. eta vs tors. theta energy: -28.543 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -291.296910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.296910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.662468 (E_RNA) where: Base-Base interactions energy: -198.028 where: short stacking energy: -90.971 Base-Backbone interact. energy: -0.036 local terms energy: -93.598277 where: bonds (distance) C4'-P energy: -15.824 bonds (distance) P-C4' energy: -16.967 flat angles C4'-P-C4' energy: -19.244 flat angles P-C4'-P energy: -14.767 tors. eta vs tors. theta energy: -26.796 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: 4 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -286.114882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.114882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.144675 (E_RNA) where: Base-Base interactions energy: -198.730 where: short stacking energy: -86.645 Base-Backbone interact. energy: -0.004 local terms energy: -87.411493 where: bonds (distance) C4'-P energy: -12.472 bonds (distance) P-C4' energy: -17.418 flat angles C4'-P-C4' energy: -18.610 flat angles P-C4'-P energy: -9.234 tors. eta vs tors. theta energy: -29.677 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: 6, replica: 7 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -280.447153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.447153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.797323 (E_RNA) where: Base-Base interactions energy: -196.358 where: short stacking energy: -89.891 Base-Backbone interact. energy: -0.002 local terms energy: -84.437169 where: bonds (distance) C4'-P energy: -15.039 bonds (distance) P-C4' energy: -16.779 flat angles C4'-P-C4' energy: -15.853 flat angles P-C4'-P energy: -11.812 tors. eta vs tors. theta energy: -24.955 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -277.876844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.876844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.441332 (E_RNA) where: Base-Base interactions energy: -192.911 where: short stacking energy: -86.645 Base-Backbone interact. energy: -0.384 local terms energy: -85.146535 where: bonds (distance) C4'-P energy: -16.383 bonds (distance) P-C4' energy: -14.809 flat angles C4'-P-C4' energy: -19.585 flat angles P-C4'-P energy: -10.311 tors. eta vs tors. theta energy: -24.059 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: 6 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -280.727571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.727571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.939292 (E_RNA) where: Base-Base interactions energy: -195.473 where: short stacking energy: -85.929 Base-Backbone interact. energy: 0.251 local terms energy: -85.716706 where: bonds (distance) C4'-P energy: -16.470 bonds (distance) P-C4' energy: -13.007 flat angles C4'-P-C4' energy: -18.386 flat angles P-C4'-P energy: -12.651 tors. eta vs tors. theta energy: -25.203 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -278.556219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.556219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.888367 (E_RNA) where: Base-Base interactions energy: -202.735 where: short stacking energy: -88.388 Base-Backbone interact. energy: -0.061 local terms energy: -76.092128 where: bonds (distance) C4'-P energy: -12.214 bonds (distance) P-C4' energy: -14.248 flat angles C4'-P-C4' energy: -16.547 flat angles P-C4'-P energy: -8.348 tors. eta vs tors. theta energy: -24.736 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -248.043075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.043075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.118299 (E_RNA) where: Base-Base interactions energy: -168.748 where: short stacking energy: -68.312 Base-Backbone interact. energy: -0.421 local terms energy: -78.948709 where: bonds (distance) C4'-P energy: -12.554 bonds (distance) P-C4' energy: -14.760 flat angles C4'-P-C4' energy: -17.017 flat angles P-C4'-P energy: -11.007 tors. eta vs tors. theta energy: -23.611 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: 1, replica: 3 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -301.503717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.503717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.828119 (E_RNA) where: Base-Base interactions energy: -209.565 where: short stacking energy: -93.604 Base-Backbone interact. energy: -0.067 local terms energy: -92.196949 where: bonds (distance) C4'-P energy: -17.936 bonds (distance) P-C4' energy: -16.397 flat angles C4'-P-C4' energy: -19.106 flat angles P-C4'-P energy: -10.703 tors. eta vs tors. theta energy: -28.054 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -297.901040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.901040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.942061 (E_RNA) where: Base-Base interactions energy: -201.757 where: short stacking energy: -86.227 Base-Backbone interact. energy: -0.075 local terms energy: -96.109876 where: bonds (distance) C4'-P energy: -19.198 bonds (distance) P-C4' energy: -17.420 flat angles C4'-P-C4' energy: -19.244 flat angles P-C4'-P energy: -12.384 tors. eta vs tors. theta energy: -27.864 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -294.796840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.796840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.021856 (E_RNA) where: Base-Base interactions energy: -195.733 where: short stacking energy: -82.038 Base-Backbone interact. energy: -0.720 local terms energy: -98.568794 where: bonds (distance) C4'-P energy: -17.178 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -20.696 flat angles P-C4'-P energy: -15.718 tors. eta vs tors. theta energy: -24.343 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: 8 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -297.970712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.970712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.045890 (E_RNA) where: Base-Base interactions energy: -198.904 where: short stacking energy: -85.792 Base-Backbone interact. energy: -0.093 local terms energy: -99.049368 where: bonds (distance) C4'-P energy: -18.396 bonds (distance) P-C4' energy: -19.262 flat angles C4'-P-C4' energy: -20.273 flat angles P-C4'-P energy: -12.932 tors. eta vs tors. theta energy: -28.185 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: 4 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -286.093664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.093664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.159246 (E_RNA) where: Base-Base interactions energy: -196.202 where: short stacking energy: -81.562 Base-Backbone interact. energy: -0.018 local terms energy: -89.939777 where: bonds (distance) C4'-P energy: -13.331 bonds (distance) P-C4' energy: -17.753 flat angles C4'-P-C4' energy: -18.191 flat angles P-C4'-P energy: -14.093 tors. eta vs tors. theta energy: -26.572 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: 6, replica: 7 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -282.574595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.574595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.788957 (E_RNA) where: Base-Base interactions energy: -200.154 where: short stacking energy: -85.393 Base-Backbone interact. energy: -0.228 local terms energy: -82.407211 where: bonds (distance) C4'-P energy: -10.381 bonds (distance) P-C4' energy: -14.161 flat angles C4'-P-C4' energy: -20.043 flat angles P-C4'-P energy: -10.740 tors. eta vs tors. theta energy: -27.082 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -275.869283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.869283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.029450 (E_RNA) where: Base-Base interactions energy: -189.351 where: short stacking energy: -86.024 Base-Backbone interact. energy: -0.156 local terms energy: -86.522141 where: bonds (distance) C4'-P energy: -11.435 bonds (distance) P-C4' energy: -15.750 flat angles C4'-P-C4' energy: -21.207 flat angles P-C4'-P energy: -13.133 tors. eta vs tors. theta energy: -24.997 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -286.039769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.039769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.174864 (E_RNA) where: Base-Base interactions energy: -196.887 where: short stacking energy: -80.306 Base-Backbone interact. energy: -0.015 local terms energy: -89.273397 where: bonds (distance) C4'-P energy: -16.817 bonds (distance) P-C4' energy: -20.683 flat angles C4'-P-C4' energy: -19.529 flat angles P-C4'-P energy: -7.489 tors. eta vs tors. theta energy: -24.756 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -277.597425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.597425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.771813 (E_RNA) where: Base-Base interactions energy: -191.124 where: short stacking energy: -82.575 Base-Backbone interact. energy: -0.075 local terms energy: -86.573455 where: bonds (distance) C4'-P energy: -13.548 bonds (distance) P-C4' energy: -15.966 flat angles C4'-P-C4' energy: -19.707 flat angles P-C4'-P energy: -9.793 tors. eta vs tors. theta energy: -27.558 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: 10, replica: 9 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -255.254121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.254121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.572790 (E_RNA) where: Base-Base interactions energy: -179.830 where: short stacking energy: -77.827 Base-Backbone interact. energy: 2.155 local terms energy: -77.898110 where: bonds (distance) C4'-P energy: -12.272 bonds (distance) P-C4' energy: -16.720 flat angles C4'-P-C4' energy: -14.329 flat angles P-C4'-P energy: -11.658 tors. eta vs tors. theta energy: -22.919 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: 1, replica: 10 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -305.054337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.054337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.055945 (E_RNA) where: Base-Base interactions energy: -206.657 where: short stacking energy: -90.611 Base-Backbone interact. energy: -0.087 local terms energy: -98.312129 where: bonds (distance) C4'-P energy: -16.660 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -19.077 flat angles P-C4'-P energy: -12.474 tors. eta vs tors. theta energy: -28.157 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -299.020710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.020710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.277186 (E_RNA) where: Base-Base interactions energy: -204.150 where: short stacking energy: -91.384 Base-Backbone interact. energy: -0.059 local terms energy: -95.067718 where: bonds (distance) C4'-P energy: -15.697 bonds (distance) P-C4' energy: -19.549 flat angles C4'-P-C4' energy: -20.671 flat angles P-C4'-P energy: -10.711 tors. eta vs tors. theta energy: -28.440 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -289.014990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.014990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.111487 (E_RNA) where: Base-Base interactions energy: -204.370 where: short stacking energy: -87.469 Base-Backbone interact. energy: -0.002 local terms energy: -84.739904 where: bonds (distance) C4'-P energy: -11.716 bonds (distance) P-C4' energy: -15.787 flat angles C4'-P-C4' energy: -17.556 flat angles P-C4'-P energy: -12.041 tors. eta vs tors. theta energy: -27.640 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: 8 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -295.196885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.196885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.228223 (E_RNA) where: Base-Base interactions energy: -202.820 where: short stacking energy: -90.428 Base-Backbone interact. energy: -0.001 local terms energy: -92.407092 where: bonds (distance) C4'-P energy: -15.543 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -18.697 flat angles P-C4'-P energy: -10.662 tors. eta vs tors. theta energy: -28.700 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -289.555479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.555479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.770175 (E_RNA) where: Base-Base interactions energy: -198.846 where: short stacking energy: -84.721 Base-Backbone interact. energy: -0.003 local terms energy: -90.920860 where: bonds (distance) C4'-P energy: -18.383 bonds (distance) P-C4' energy: -13.276 flat angles C4'-P-C4' energy: -17.011 flat angles P-C4'-P energy: -14.756 tors. eta vs tors. theta energy: -27.496 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -282.178403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.178403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.351510 (E_RNA) where: Base-Base interactions energy: -195.197 where: short stacking energy: -84.254 Base-Backbone interact. energy: 0.234 local terms energy: -87.388861 where: bonds (distance) C4'-P energy: -15.098 bonds (distance) P-C4' energy: -13.024 flat angles C4'-P-C4' energy: -22.463 flat angles P-C4'-P energy: -8.921 tors. eta vs tors. theta energy: -27.883 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -279.811403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.811403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.190418 (E_RNA) where: Base-Base interactions energy: -193.069 where: short stacking energy: -78.311 Base-Backbone interact. energy: -0.413 local terms energy: -86.707802 where: bonds (distance) C4'-P energy: -17.977 bonds (distance) P-C4' energy: -14.132 flat angles C4'-P-C4' energy: -16.454 flat angles P-C4'-P energy: -13.298 tors. eta vs tors. theta energy: -24.848 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: 2 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -272.071741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.071741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.704237 (E_RNA) where: Base-Base interactions energy: -184.184 where: short stacking energy: -81.981 Base-Backbone interact. energy: -0.008 local terms energy: -88.512414 where: bonds (distance) C4'-P energy: -19.327 bonds (distance) P-C4' energy: -18.744 flat angles C4'-P-C4' energy: -19.172 flat angles P-C4'-P energy: -7.631 tors. eta vs tors. theta energy: -23.638 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: 9, replica: 9 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -223.901797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.901797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.223492 (E_RNA) where: Base-Base interactions energy: -138.044 where: short stacking energy: -55.431 Base-Backbone interact. energy: 1.012 local terms energy: -88.191812 where: bonds (distance) C4'-P energy: -18.014 bonds (distance) P-C4' energy: -20.631 flat angles C4'-P-C4' energy: -16.788 flat angles P-C4'-P energy: -11.414 tors. eta vs tors. theta energy: -21.345 Dist. restrs. and SS energy: 1.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -268.774518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.774518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.920619 (E_RNA) where: Base-Base interactions energy: -185.762 where: short stacking energy: -78.522 Base-Backbone interact. energy: -0.047 local terms energy: -83.111258 where: bonds (distance) C4'-P energy: -19.008 bonds (distance) P-C4' energy: -11.877 flat angles C4'-P-C4' energy: -14.640 flat angles P-C4'-P energy: -12.213 tors. eta vs tors. theta energy: -25.374 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -299.058960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.058960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.081418 (E_RNA) where: Base-Base interactions energy: -204.439 where: short stacking energy: -83.668 Base-Backbone interact. energy: -0.001 local terms energy: -94.641102 where: bonds (distance) C4'-P energy: -15.729 bonds (distance) P-C4' energy: -19.614 flat angles C4'-P-C4' energy: -19.176 flat angles P-C4'-P energy: -13.823 tors. eta vs tors. theta energy: -26.298 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: 5 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -294.815517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.815517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.905670 (E_RNA) where: Base-Base interactions energy: -203.281 where: short stacking energy: -85.502 Base-Backbone interact. energy: -0.001 local terms energy: -91.623763 where: bonds (distance) C4'-P energy: -15.286 bonds (distance) P-C4' energy: -17.575 flat angles C4'-P-C4' energy: -18.552 flat angles P-C4'-P energy: -12.933 tors. eta vs tors. theta energy: -27.278 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: 3 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -298.036872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.036872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.197334 (E_RNA) where: Base-Base interactions energy: -207.161 where: short stacking energy: -92.721 Base-Backbone interact. energy: 1.408 local terms energy: -92.444744 where: bonds (distance) C4'-P energy: -16.914 bonds (distance) P-C4' energy: -16.583 flat angles C4'-P-C4' energy: -18.578 flat angles P-C4'-P energy: -15.093 tors. eta vs tors. theta energy: -25.277 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: 7 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -281.439288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.439288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.573400 (E_RNA) where: Base-Base interactions energy: -201.550 where: short stacking energy: -86.521 Base-Backbone interact. energy: -0.001 local terms energy: -80.022674 where: bonds (distance) C4'-P energy: -14.797 bonds (distance) P-C4' energy: -8.214 flat angles C4'-P-C4' energy: -17.898 flat angles P-C4'-P energy: -15.299 tors. eta vs tors. theta energy: -23.816 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: 8 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -288.268947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.268947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.371647 (E_RNA) where: Base-Base interactions energy: -207.096 where: short stacking energy: -88.537 Base-Backbone interact. energy: -0.094 local terms energy: -81.181211 where: bonds (distance) C4'-P energy: -12.923 bonds (distance) P-C4' energy: -15.940 flat angles C4'-P-C4' energy: -16.435 flat angles P-C4'-P energy: -10.464 tors. eta vs tors. theta energy: -25.419 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -286.134194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.134194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.197837 (E_RNA) where: Base-Base interactions energy: -200.907 where: short stacking energy: -85.893 Base-Backbone interact. energy: -0.863 local terms energy: -84.428013 where: bonds (distance) C4'-P energy: -16.731 bonds (distance) P-C4' energy: -12.021 flat angles C4'-P-C4' energy: -17.690 flat angles P-C4'-P energy: -12.184 tors. eta vs tors. theta energy: -25.802 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: 1 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -276.129940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.129940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.176611 (E_RNA) where: Base-Base interactions energy: -194.433 where: short stacking energy: -77.431 Base-Backbone interact. energy: -0.001 local terms energy: -81.742938 where: bonds (distance) C4'-P energy: -16.400 bonds (distance) P-C4' energy: -14.145 flat angles C4'-P-C4' energy: -19.324 flat angles P-C4'-P energy: -8.616 tors. eta vs tors. theta energy: -23.258 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: 8, replica: 9 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -248.026086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.026086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.655010 (E_RNA) where: Base-Base interactions energy: -173.531 where: short stacking energy: -72.396 Base-Backbone interact. energy: -0.580 local terms energy: -74.544279 where: bonds (distance) C4'-P energy: -15.778 bonds (distance) P-C4' energy: -16.022 flat angles C4'-P-C4' energy: -13.932 flat angles P-C4'-P energy: -6.822 tors. eta vs tors. theta energy: -21.991 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: 2 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -265.737198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.737198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.220075 (E_RNA) where: Base-Base interactions energy: -184.393 where: short stacking energy: -78.564 Base-Backbone interact. energy: 1.268 local terms energy: -83.095253 where: bonds (distance) C4'-P energy: -18.155 bonds (distance) P-C4' energy: -10.670 flat angles C4'-P-C4' energy: -16.227 flat angles P-C4'-P energy: -9.998 tors. eta vs tors. theta energy: -28.046 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -257.795158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.795158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.085300 (E_RNA) where: Base-Base interactions energy: -174.620 where: short stacking energy: -73.813 Base-Backbone interact. energy: -0.558 local terms energy: -82.907312 where: bonds (distance) C4'-P energy: -17.720 bonds (distance) P-C4' energy: -20.063 flat angles C4'-P-C4' energy: -14.130 flat angles P-C4'-P energy: -7.789 tors. eta vs tors. theta energy: -23.205 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -307.993379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.993379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.312999 (E_RNA) where: Base-Base interactions energy: -212.227 where: short stacking energy: -93.186 Base-Backbone interact. energy: -0.637 local terms energy: -95.449517 where: bonds (distance) C4'-P energy: -16.577 bonds (distance) P-C4' energy: -16.372 flat angles C4'-P-C4' energy: -21.120 flat angles P-C4'-P energy: -12.349 tors. eta vs tors. theta energy: -29.031 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: 2, replica: 10 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -301.137439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.137439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.526648 (E_RNA) where: Base-Base interactions energy: -205.803 where: short stacking energy: -88.140 Base-Backbone interact. energy: -0.166 local terms energy: -95.557757 where: bonds (distance) C4'-P energy: -18.684 bonds (distance) P-C4' energy: -17.181 flat angles C4'-P-C4' energy: -19.823 flat angles P-C4'-P energy: -12.524 tors. eta vs tors. theta energy: -27.345 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -284.409449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.409449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.697982 (E_RNA) where: Base-Base interactions energy: -194.018 where: short stacking energy: -82.111 Base-Backbone interact. energy: -0.038 local terms energy: -90.641850 where: bonds (distance) C4'-P energy: -15.701 bonds (distance) P-C4' energy: -17.628 flat angles C4'-P-C4' energy: -18.068 flat angles P-C4'-P energy: -14.428 tors. eta vs tors. theta energy: -24.817 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -286.943639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.943639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.017134 (E_RNA) where: Base-Base interactions energy: -194.591 where: short stacking energy: -81.673 Base-Backbone interact. energy: -0.039 local terms energy: -92.386592 where: bonds (distance) C4'-P energy: -15.869 bonds (distance) P-C4' energy: -17.812 flat angles C4'-P-C4' energy: -21.029 flat angles P-C4'-P energy: -11.469 tors. eta vs tors. theta energy: -26.207 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: 124 Temperature: 1.100000 Total energy: -288.298519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.298519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.535259 (E_RNA) where: Base-Base interactions energy: -193.093 where: short stacking energy: -84.795 Base-Backbone interact. energy: -0.097 local terms energy: -95.345877 where: bonds (distance) C4'-P energy: -18.904 bonds (distance) P-C4' energy: -17.948 flat angles C4'-P-C4' energy: -18.128 flat angles P-C4'-P energy: -12.594 tors. eta vs tors. theta energy: -27.772 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -281.954274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.954274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.300401 (E_RNA) where: Base-Base interactions energy: -194.783 where: short stacking energy: -82.555 Base-Backbone interact. energy: -0.041 local terms energy: -87.476024 where: bonds (distance) C4'-P energy: -14.482 bonds (distance) P-C4' energy: -19.622 flat angles C4'-P-C4' energy: -17.705 flat angles P-C4'-P energy: -11.288 tors. eta vs tors. theta energy: -24.378 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -279.002050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.002050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.397508 (E_RNA) where: Base-Base interactions energy: -188.934 where: short stacking energy: -81.723 Base-Backbone interact. energy: -0.001 local terms energy: -90.461983 where: bonds (distance) C4'-P energy: -17.616 bonds (distance) P-C4' energy: -14.696 flat angles C4'-P-C4' energy: -17.094 flat angles P-C4'-P energy: -13.208 tors. eta vs tors. theta energy: -27.848 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -274.699102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.699102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.771869 (E_RNA) where: Base-Base interactions energy: -182.688 where: short stacking energy: -80.435 Base-Backbone interact. energy: -0.037 local terms energy: -92.047252 where: bonds (distance) C4'-P energy: -15.704 bonds (distance) P-C4' energy: -14.860 flat angles C4'-P-C4' energy: -20.009 flat angles P-C4'-P energy: -15.603 tors. eta vs tors. theta energy: -25.872 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -270.857128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.857128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.396114 (E_RNA) where: Base-Base interactions energy: -188.541 where: short stacking energy: -81.630 Base-Backbone interact. energy: -0.089 local terms energy: -82.765801 where: bonds (distance) C4'-P energy: -16.145 bonds (distance) P-C4' energy: -13.609 flat angles C4'-P-C4' energy: -17.961 flat angles P-C4'-P energy: -11.207 tors. eta vs tors. theta energy: -23.843 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -267.137112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.137112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.373544 (E_RNA) where: Base-Base interactions energy: -182.202 where: short stacking energy: -73.317 Base-Backbone interact. energy: -0.023 local terms energy: -85.148436 where: bonds (distance) C4'-P energy: -17.509 bonds (distance) P-C4' energy: -14.879 flat angles C4'-P-C4' energy: -16.268 flat angles P-C4'-P energy: -11.963 tors. eta vs tors. theta energy: -24.529 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: 1, replica: 5 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -297.305704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.305704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.481693 (E_RNA) where: Base-Base interactions energy: -209.380 where: short stacking energy: -92.678 Base-Backbone interact. energy: -0.090 local terms energy: -88.011739 where: bonds (distance) C4'-P energy: -15.415 bonds (distance) P-C4' energy: -15.499 flat angles C4'-P-C4' energy: -19.934 flat angles P-C4'-P energy: -8.365 tors. eta vs tors. theta energy: -28.799 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: 125 Temperature: 0.950000 Total energy: -294.812688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.812688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.066173 (E_RNA) where: Base-Base interactions energy: -205.248 where: short stacking energy: -92.989 Base-Backbone interact. energy: -0.001 local terms energy: -89.816733 where: bonds (distance) C4'-P energy: -17.592 bonds (distance) P-C4' energy: -16.387 flat angles C4'-P-C4' energy: -18.938 flat angles P-C4'-P energy: -15.178 tors. eta vs tors. theta energy: -21.721 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -291.298985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.298985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.470870 (E_RNA) where: Base-Base interactions energy: -201.456 where: short stacking energy: -89.889 Base-Backbone interact. energy: -0.002 local terms energy: -90.012888 where: bonds (distance) C4'-P energy: -13.634 bonds (distance) P-C4' energy: -17.074 flat angles C4'-P-C4' energy: -19.831 flat angles P-C4'-P energy: -11.020 tors. eta vs tors. theta energy: -28.453 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -290.204275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.204275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.256065 (E_RNA) where: Base-Base interactions energy: -202.224 where: short stacking energy: -82.188 Base-Backbone interact. energy: 0.773 local terms energy: -88.804181 where: bonds (distance) C4'-P energy: -14.786 bonds (distance) P-C4' energy: -17.518 flat angles C4'-P-C4' energy: -19.845 flat angles P-C4'-P energy: -11.641 tors. eta vs tors. theta energy: -25.014 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -286.458514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.458514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.524080 (E_RNA) where: Base-Base interactions energy: -195.973 where: short stacking energy: -86.601 Base-Backbone interact. energy: -0.903 local terms energy: -89.647472 where: bonds (distance) C4'-P energy: -14.805 bonds (distance) P-C4' energy: -16.726 flat angles C4'-P-C4' energy: -20.258 flat angles P-C4'-P energy: -9.767 tors. eta vs tors. theta energy: -28.092 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: 6, replica: 9 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -280.257914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.257914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.366897 (E_RNA) where: Base-Base interactions energy: -192.586 where: short stacking energy: -81.766 Base-Backbone interact. energy: -0.855 local terms energy: -86.925388 where: bonds (distance) C4'-P energy: -17.137 bonds (distance) P-C4' energy: -14.127 flat angles C4'-P-C4' energy: -15.047 flat angles P-C4'-P energy: -15.681 tors. eta vs tors. theta energy: -24.934 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -285.655619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.655619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.956583 (E_RNA) where: Base-Base interactions energy: -189.689 where: short stacking energy: -80.826 Base-Backbone interact. energy: -0.778 local terms energy: -95.490155 where: bonds (distance) C4'-P energy: -18.847 bonds (distance) P-C4' energy: -18.231 flat angles C4'-P-C4' energy: -18.797 flat angles P-C4'-P energy: -11.986 tors. eta vs tors. theta energy: -27.629 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -275.916573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.916573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.149555 (E_RNA) where: Base-Base interactions energy: -194.704 where: short stacking energy: -79.129 Base-Backbone interact. energy: -0.001 local terms energy: -81.445346 where: bonds (distance) C4'-P energy: -16.792 bonds (distance) P-C4' energy: -11.902 flat angles C4'-P-C4' energy: -16.884 flat angles P-C4'-P energy: -12.456 tors. eta vs tors. theta energy: -23.410 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -267.978900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.978900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.126010 (E_RNA) where: Base-Base interactions energy: -183.495 where: short stacking energy: -77.899 Base-Backbone interact. energy: -0.039 local terms energy: -84.591795 where: bonds (distance) C4'-P energy: -15.969 bonds (distance) P-C4' energy: -18.085 flat angles C4'-P-C4' energy: -15.506 flat angles P-C4'-P energy: -10.393 tors. eta vs tors. theta energy: -24.639 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: 10, replica: 2 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -263.680003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.680003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.868599 (E_RNA) where: Base-Base interactions energy: -187.965 where: short stacking energy: -80.318 Base-Backbone interact. energy: -0.001 local terms energy: -75.902592 where: bonds (distance) C4'-P energy: -14.316 bonds (distance) P-C4' energy: -10.191 flat angles C4'-P-C4' energy: -17.247 flat angles P-C4'-P energy: -10.575 tors. eta vs tors. theta energy: -23.573 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: 1, replica: 7 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -298.982032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.982032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.076662 (E_RNA) where: Base-Base interactions energy: -203.957 where: short stacking energy: -85.120 Base-Backbone interact. energy: -0.001 local terms energy: -95.118943 where: bonds (distance) C4'-P energy: -16.814 bonds (distance) P-C4' energy: -20.455 flat angles C4'-P-C4' energy: -19.186 flat angles P-C4'-P energy: -13.850 tors. eta vs tors. theta energy: -24.814 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: 5 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -297.952880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.952880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.051625 (E_RNA) where: Base-Base interactions energy: -207.441 where: short stacking energy: -88.928 Base-Backbone interact. energy: -0.002 local terms energy: -90.608200 where: bonds (distance) C4'-P energy: -15.790 bonds (distance) P-C4' energy: -17.407 flat angles C4'-P-C4' energy: -18.672 flat angles P-C4'-P energy: -11.335 tors. eta vs tors. theta energy: -27.404 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -288.600957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.600957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.662203 (E_RNA) where: Base-Base interactions energy: -196.327 where: short stacking energy: -85.482 Base-Backbone interact. energy: -0.200 local terms energy: -92.135070 where: bonds (distance) C4'-P energy: -18.253 bonds (distance) P-C4' energy: -17.412 flat angles C4'-P-C4' energy: -19.368 flat angles P-C4'-P energy: -11.967 tors. eta vs tors. theta energy: -25.135 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: 10 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -289.074514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.074514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.197512 (E_RNA) where: Base-Base interactions energy: -196.566 where: short stacking energy: -82.214 Base-Backbone interact. energy: -0.036 local terms energy: -92.595236 where: bonds (distance) C4'-P energy: -18.506 bonds (distance) P-C4' energy: -16.886 flat angles C4'-P-C4' energy: -17.879 flat angles P-C4'-P energy: -14.558 tors. eta vs tors. theta energy: -24.767 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -284.224855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.224855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.763882 (E_RNA) where: Base-Base interactions energy: -194.746 where: short stacking energy: -83.588 Base-Backbone interact. energy: -0.125 local terms energy: -89.893490 where: bonds (distance) C4'-P energy: -17.729 bonds (distance) P-C4' energy: -11.477 flat angles C4'-P-C4' energy: -18.711 flat angles P-C4'-P energy: -16.954 tors. eta vs tors. theta energy: -25.022 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: 6, replica: 9 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -287.755486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.755486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.003304 (E_RNA) where: Base-Base interactions energy: -200.479 where: short stacking energy: -82.746 Base-Backbone interact. energy: -0.002 local terms energy: -87.522087 where: bonds (distance) C4'-P energy: -17.049 bonds (distance) P-C4' energy: -16.309 flat angles C4'-P-C4' energy: -17.390 flat angles P-C4'-P energy: -9.420 tors. eta vs tors. theta energy: -27.354 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: 1 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -283.875001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.875001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.037320 (E_RNA) where: Base-Base interactions energy: -196.139 where: short stacking energy: -88.170 Base-Backbone interact. energy: -0.001 local terms energy: -87.897544 where: bonds (distance) C4'-P energy: -16.730 bonds (distance) P-C4' energy: -15.570 flat angles C4'-P-C4' energy: -20.613 flat angles P-C4'-P energy: -8.446 tors. eta vs tors. theta energy: -26.538 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -276.195425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.195425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.314234 (E_RNA) where: Base-Base interactions energy: -197.474 where: short stacking energy: -85.465 Base-Backbone interact. energy: -0.323 local terms energy: -78.516556 where: bonds (distance) C4'-P energy: -16.188 bonds (distance) P-C4' energy: -7.679 flat angles C4'-P-C4' energy: -17.193 flat angles P-C4'-P energy: -9.490 tors. eta vs tors. theta energy: -27.966 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -253.950316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.950316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.452279 (E_RNA) where: Base-Base interactions energy: -182.134 where: short stacking energy: -76.661 Base-Backbone interact. energy: -0.013 local terms energy: -72.305079 where: bonds (distance) C4'-P energy: -10.749 bonds (distance) P-C4' energy: -17.132 flat angles C4'-P-C4' energy: -14.122 flat angles P-C4'-P energy: -6.603 tors. eta vs tors. theta energy: -23.699 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: 6 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -257.299700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.299700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.708629 (E_RNA) where: Base-Base interactions energy: -175.916 where: short stacking energy: -74.358 Base-Backbone interact. energy: 0.308 local terms energy: -82.099746 where: bonds (distance) C4'-P energy: -16.949 bonds (distance) P-C4' energy: -13.173 flat angles C4'-P-C4' energy: -18.101 flat angles P-C4'-P energy: -10.984 tors. eta vs tors. theta energy: -22.892 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: 1, replica: 7 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -298.890741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.890741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.956078 (E_RNA) where: Base-Base interactions energy: -205.677 where: short stacking energy: -85.860 Base-Backbone interact. energy: -0.446 local terms energy: -92.832561 where: bonds (distance) C4'-P energy: -17.038 bonds (distance) P-C4' energy: -18.093 flat angles C4'-P-C4' energy: -20.854 flat angles P-C4'-P energy: -10.062 tors. eta vs tors. theta energy: -26.786 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -295.544193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.544193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.572779 (E_RNA) where: Base-Base interactions energy: -202.044 where: short stacking energy: -89.194 Base-Backbone interact. energy: -0.171 local terms energy: -93.357357 where: bonds (distance) C4'-P energy: -17.281 bonds (distance) P-C4' energy: -16.484 flat angles C4'-P-C4' energy: -21.076 flat angles P-C4'-P energy: -10.991 tors. eta vs tors. theta energy: -27.526 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: 5 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -293.879101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.879101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.884507 (E_RNA) where: Base-Base interactions energy: -203.691 where: short stacking energy: -82.753 Base-Backbone interact. energy: -0.001 local terms energy: -90.192725 where: bonds (distance) C4'-P energy: -16.237 bonds (distance) P-C4' energy: -15.445 flat angles C4'-P-C4' energy: -19.116 flat angles P-C4'-P energy: -11.762 tors. eta vs tors. theta energy: -27.633 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -283.922237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.922237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.991854 (E_RNA) where: Base-Base interactions energy: -199.298 where: short stacking energy: -90.488 Base-Backbone interact. energy: -0.001 local terms energy: -84.692652 where: bonds (distance) C4'-P energy: -14.607 bonds (distance) P-C4' energy: -11.795 flat angles C4'-P-C4' energy: -20.707 flat angles P-C4'-P energy: -10.527 tors. eta vs tors. theta energy: -27.057 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -280.035705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.035705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.280447 (E_RNA) where: Base-Base interactions energy: -194.111 where: short stacking energy: -85.771 Base-Backbone interact. energy: -0.000 local terms energy: -86.169047 where: bonds (distance) C4'-P energy: -16.544 bonds (distance) P-C4' energy: -12.869 flat angles C4'-P-C4' energy: -19.709 flat angles P-C4'-P energy: -12.606 tors. eta vs tors. theta energy: -24.441 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -289.138904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.138904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.217476 (E_RNA) where: Base-Base interactions energy: -196.329 where: short stacking energy: -82.562 Base-Backbone interact. energy: -0.027 local terms energy: -92.861549 where: bonds (distance) C4'-P energy: -17.090 bonds (distance) P-C4' energy: -18.986 flat angles C4'-P-C4' energy: -18.202 flat angles P-C4'-P energy: -13.198 tors. eta vs tors. theta energy: -25.386 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: 9 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -279.765648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.765648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.920773 (E_RNA) where: Base-Base interactions energy: -189.365 where: short stacking energy: -77.698 Base-Backbone interact. energy: -0.394 local terms energy: -90.162007 where: bonds (distance) C4'-P energy: -17.533 bonds (distance) P-C4' energy: -16.781 flat angles C4'-P-C4' energy: -18.969 flat angles P-C4'-P energy: -14.611 tors. eta vs tors. theta energy: -22.267 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -275.599099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.599099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.086209 (E_RNA) where: Base-Base interactions energy: -193.718 where: short stacking energy: -87.088 Base-Backbone interact. energy: -0.406 local terms energy: -81.961705 where: bonds (distance) C4'-P energy: -13.207 bonds (distance) P-C4' energy: -15.380 flat angles C4'-P-C4' energy: -18.270 flat angles P-C4'-P energy: -9.374 tors. eta vs tors. theta energy: -25.730 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -265.033279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.033279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.350405 (E_RNA) where: Base-Base interactions energy: -187.968 where: short stacking energy: -78.243 Base-Backbone interact. energy: -0.009 local terms energy: -77.373375 where: bonds (distance) C4'-P energy: -12.985 bonds (distance) P-C4' energy: -14.283 flat angles C4'-P-C4' energy: -15.220 flat angles P-C4'-P energy: -11.807 tors. eta vs tors. theta energy: -23.079 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -263.618038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.618038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.728850 (E_RNA) where: Base-Base interactions energy: -186.506 where: short stacking energy: -80.315 Base-Backbone interact. energy: 0.255 local terms energy: -77.477643 where: bonds (distance) C4'-P energy: -14.495 bonds (distance) P-C4' energy: -12.866 flat angles C4'-P-C4' energy: -15.345 flat angles P-C4'-P energy: -11.331 tors. eta vs tors. theta energy: -23.441 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: 1, replica: 4 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -305.057378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.057378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.077036 (E_RNA) where: Base-Base interactions energy: -208.736 where: short stacking energy: -85.674 Base-Backbone interact. energy: -0.292 local terms energy: -96.048696 where: bonds (distance) C4'-P energy: -18.458 bonds (distance) P-C4' energy: -13.219 flat angles C4'-P-C4' energy: -19.171 flat angles P-C4'-P energy: -16.316 tors. eta vs tors. theta energy: -28.884 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -302.431073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.431073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.653941 (E_RNA) where: Base-Base interactions energy: -205.412 where: short stacking energy: -84.905 Base-Backbone interact. energy: -0.001 local terms energy: -97.240765 where: bonds (distance) C4'-P energy: -18.361 bonds (distance) P-C4' energy: -17.767 flat angles C4'-P-C4' energy: -21.488 flat angles P-C4'-P energy: -12.979 tors. eta vs tors. theta energy: -26.646 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -294.523650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.523650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.785629 (E_RNA) where: Base-Base interactions energy: -198.854 where: short stacking energy: -86.216 Base-Backbone interact. energy: -0.103 local terms energy: -95.828390 where: bonds (distance) C4'-P energy: -16.738 bonds (distance) P-C4' energy: -18.370 flat angles C4'-P-C4' energy: -19.623 flat angles P-C4'-P energy: -13.306 tors. eta vs tors. theta energy: -27.791 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: 5 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -298.867022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.867022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.089932 (E_RNA) where: Base-Base interactions energy: -200.697 where: short stacking energy: -95.487 Base-Backbone interact. energy: -0.004 local terms energy: -98.389581 where: bonds (distance) C4'-P energy: -18.718 bonds (distance) P-C4' energy: -18.717 flat angles C4'-P-C4' energy: -20.829 flat angles P-C4'-P energy: -12.160 tors. eta vs tors. theta energy: -27.965 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -286.716662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.716662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.765375 (E_RNA) where: Base-Base interactions energy: -195.518 where: short stacking energy: -81.451 Base-Backbone interact. energy: -0.002 local terms energy: -91.245695 where: bonds (distance) C4'-P energy: -14.464 bonds (distance) P-C4' energy: -19.888 flat angles C4'-P-C4' energy: -21.561 flat angles P-C4'-P energy: -8.131 tors. eta vs tors. theta energy: -27.202 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: 6, replica: 1 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -279.396741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.396741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.657163 (E_RNA) where: Base-Base interactions energy: -188.758 where: short stacking energy: -85.349 Base-Backbone interact. energy: -0.062 local terms energy: -90.837757 where: bonds (distance) C4'-P energy: -14.491 bonds (distance) P-C4' energy: -18.950 flat angles C4'-P-C4' energy: -18.488 flat angles P-C4'-P energy: -11.776 tors. eta vs tors. theta energy: -27.133 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: 128 Temperature: 1.200000 Total energy: -274.826485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.826485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.872260 (E_RNA) where: Base-Base interactions energy: -187.843 where: short stacking energy: -78.990 Base-Backbone interact. energy: -0.126 local terms energy: -86.903361 where: bonds (distance) C4'-P energy: -13.000 bonds (distance) P-C4' energy: -18.838 flat angles C4'-P-C4' energy: -15.359 flat angles P-C4'-P energy: -14.367 tors. eta vs tors. theta energy: -25.340 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: 8, replica: 2 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -269.007537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.007537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.097868 (E_RNA) where: Base-Base interactions energy: -183.111 where: short stacking energy: -78.022 Base-Backbone interact. energy: -0.037 local terms energy: -85.950034 where: bonds (distance) C4'-P energy: -17.120 bonds (distance) P-C4' energy: -12.990 flat angles C4'-P-C4' energy: -19.519 flat angles P-C4'-P energy: -9.316 tors. eta vs tors. theta energy: -27.005 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -269.776282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.776282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.029229 (E_RNA) where: Base-Base interactions energy: -181.161 where: short stacking energy: -84.156 Base-Backbone interact. energy: -0.006 local terms energy: -88.863151 where: bonds (distance) C4'-P energy: -16.828 bonds (distance) P-C4' energy: -15.752 flat angles C4'-P-C4' energy: -19.998 flat angles P-C4'-P energy: -13.887 tors. eta vs tors. theta energy: -22.398 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -264.412338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.412338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.777294 (E_RNA) where: Base-Base interactions energy: -179.914 where: short stacking energy: -79.297 Base-Backbone interact. energy: -0.515 local terms energy: -84.347662 where: bonds (distance) C4'-P energy: -16.620 bonds (distance) P-C4' energy: -15.485 flat angles C4'-P-C4' energy: -16.061 flat angles P-C4'-P energy: -9.892 tors. eta vs tors. theta energy: -26.289 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -302.179394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.179394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.274422 (E_RNA) where: Base-Base interactions energy: -200.935 where: short stacking energy: -85.717 Base-Backbone interact. energy: -0.085 local terms energy: -101.254321 where: bonds (distance) C4'-P energy: -19.499 bonds (distance) P-C4' energy: -17.690 flat angles C4'-P-C4' energy: -20.530 flat angles P-C4'-P energy: -14.966 tors. eta vs tors. theta energy: -28.569 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: 3 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -296.565027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.565027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.639194 (E_RNA) where: Base-Base interactions energy: -200.071 where: short stacking energy: -84.020 Base-Backbone interact. energy: -0.002 local terms energy: -96.566437 where: bonds (distance) C4'-P energy: -18.983 bonds (distance) P-C4' energy: -17.930 flat angles C4'-P-C4' energy: -17.564 flat angles P-C4'-P energy: -13.180 tors. eta vs tors. theta energy: -28.910 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: 7 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -301.887010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.887010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.906196 (E_RNA) where: Base-Base interactions energy: -207.218 where: short stacking energy: -91.824 Base-Backbone interact. energy: -0.193 local terms energy: -94.495923 where: bonds (distance) C4'-P energy: -17.439 bonds (distance) P-C4' energy: -16.669 flat angles C4'-P-C4' energy: -20.780 flat angles P-C4'-P energy: -10.930 tors. eta vs tors. theta energy: -28.678 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -292.126796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.126796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.286106 (E_RNA) where: Base-Base interactions energy: -201.680 where: short stacking energy: -87.545 Base-Backbone interact. energy: 0.118 local terms energy: -90.724233 where: bonds (distance) C4'-P energy: -17.545 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -20.657 flat angles P-C4'-P energy: -11.593 tors. eta vs tors. theta energy: -23.874 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -285.959577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.959577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.047035 (E_RNA) where: Base-Base interactions energy: -197.681 where: short stacking energy: -84.299 Base-Backbone interact. energy: -0.010 local terms energy: -88.355534 where: bonds (distance) C4'-P energy: -18.105 bonds (distance) P-C4' energy: -15.226 flat angles C4'-P-C4' energy: -18.663 flat angles P-C4'-P energy: -10.318 tors. eta vs tors. theta energy: -26.045 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: 6, replica: 1 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -279.963441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.963441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.369663 (E_RNA) where: Base-Base interactions energy: -188.065 where: short stacking energy: -79.694 Base-Backbone interact. energy: -0.145 local terms energy: -92.159281 where: bonds (distance) C4'-P energy: -18.768 bonds (distance) P-C4' energy: -15.501 flat angles C4'-P-C4' energy: -16.882 flat angles P-C4'-P energy: -13.985 tors. eta vs tors. theta energy: -27.023 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -279.082528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.082528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.291653 (E_RNA) where: Base-Base interactions energy: -199.922 where: short stacking energy: -83.606 Base-Backbone interact. energy: -0.000 local terms energy: -79.369435 where: bonds (distance) C4'-P energy: -15.419 bonds (distance) P-C4' energy: -10.717 flat angles C4'-P-C4' energy: -15.077 flat angles P-C4'-P energy: -12.386 tors. eta vs tors. theta energy: -25.771 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: 6 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -270.724302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.724302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.233241 (E_RNA) where: Base-Base interactions energy: -187.472 where: short stacking energy: -86.094 Base-Backbone interact. energy: -0.054 local terms energy: -83.706757 where: bonds (distance) C4'-P energy: -15.173 bonds (distance) P-C4' energy: -13.288 flat angles C4'-P-C4' energy: -19.551 flat angles P-C4'-P energy: -13.913 tors. eta vs tors. theta energy: -21.782 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: 9, replica: 2 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -271.193366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.193366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.589865 (E_RNA) where: Base-Base interactions energy: -193.239 where: short stacking energy: -89.842 Base-Backbone interact. energy: -0.113 local terms energy: -78.238148 where: bonds (distance) C4'-P energy: -8.319 bonds (distance) P-C4' energy: -18.870 flat angles C4'-P-C4' energy: -18.100 flat angles P-C4'-P energy: -6.052 tors. eta vs tors. theta energy: -26.897 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -262.308884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.308884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.479800 (E_RNA) where: Base-Base interactions energy: -180.148 where: short stacking energy: -77.000 Base-Backbone interact. energy: -0.580 local terms energy: -81.751110 where: bonds (distance) C4'-P energy: -11.480 bonds (distance) P-C4' energy: -17.794 flat angles C4'-P-C4' energy: -17.706 flat angles P-C4'-P energy: -10.408 tors. eta vs tors. theta energy: -24.363 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -302.398076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.398076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.621962 (E_RNA) where: Base-Base interactions energy: -204.826 where: short stacking energy: -89.401 Base-Backbone interact. energy: -0.010 local terms energy: -97.785619 where: bonds (distance) C4'-P energy: -18.502 bonds (distance) P-C4' energy: -16.325 flat angles C4'-P-C4' energy: -19.600 flat angles P-C4'-P energy: -16.257 tors. eta vs tors. theta energy: -27.103 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -299.044013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.044013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.081752 (E_RNA) where: Base-Base interactions energy: -207.052 where: short stacking energy: -85.785 Base-Backbone interact. energy: -0.413 local terms energy: -91.616346 where: bonds (distance) C4'-P energy: -17.469 bonds (distance) P-C4' energy: -16.196 flat angles C4'-P-C4' energy: -19.844 flat angles P-C4'-P energy: -12.712 tors. eta vs tors. theta energy: -25.396 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: 3, replica: 10 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -296.458011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.458011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.971119 (E_RNA) where: Base-Base interactions energy: -198.828 where: short stacking energy: -88.107 Base-Backbone interact. energy: -0.664 local terms energy: -97.479542 where: bonds (distance) C4'-P energy: -16.080 bonds (distance) P-C4' energy: -19.175 flat angles C4'-P-C4' energy: -20.645 flat angles P-C4'-P energy: -13.428 tors. eta vs tors. theta energy: -28.152 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: 130 Temperature: 1.050000 Total energy: -290.400783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.400783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.482534 (E_RNA) where: Base-Base interactions energy: -195.711 where: short stacking energy: -88.156 Base-Backbone interact. energy: -0.682 local terms energy: -94.089274 where: bonds (distance) C4'-P energy: -16.170 bonds (distance) P-C4' energy: -18.852 flat angles C4'-P-C4' energy: -20.010 flat angles P-C4'-P energy: -10.477 tors. eta vs tors. theta energy: -28.581 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -283.002979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.002979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.062223 (E_RNA) where: Base-Base interactions energy: -198.760 where: short stacking energy: -87.650 Base-Backbone interact. energy: -0.415 local terms energy: -83.887342 where: bonds (distance) C4'-P energy: -15.940 bonds (distance) P-C4' energy: -13.487 flat angles C4'-P-C4' energy: -20.556 flat angles P-C4'-P energy: -7.013 tors. eta vs tors. theta energy: -26.892 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: 5 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -282.734207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.734207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.904205 (E_RNA) where: Base-Base interactions energy: -193.645 where: short stacking energy: -84.780 Base-Backbone interact. energy: -0.016 local terms energy: -89.243056 where: bonds (distance) C4'-P energy: -18.428 bonds (distance) P-C4' energy: -17.867 flat angles C4'-P-C4' energy: -15.604 flat angles P-C4'-P energy: -10.178 tors. eta vs tors. theta energy: -27.166 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -273.862750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.862750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.207030 (E_RNA) where: Base-Base interactions energy: -189.391 where: short stacking energy: -79.781 Base-Backbone interact. energy: 0.367 local terms energy: -85.182858 where: bonds (distance) C4'-P energy: -17.894 bonds (distance) P-C4' energy: -17.709 flat angles C4'-P-C4' energy: -15.477 flat angles P-C4'-P energy: -10.093 tors. eta vs tors. theta energy: -24.010 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -277.676398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.676398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.921308 (E_RNA) where: Base-Base interactions energy: -191.570 where: short stacking energy: -75.650 Base-Backbone interact. energy: -0.287 local terms energy: -86.064656 where: bonds (distance) C4'-P energy: -13.115 bonds (distance) P-C4' energy: -20.613 flat angles C4'-P-C4' energy: -17.685 flat angles P-C4'-P energy: -11.790 tors. eta vs tors. theta energy: -22.862 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: 9, replica: 8 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -275.210523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.210523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.370103 (E_RNA) where: Base-Base interactions energy: -197.340 where: short stacking energy: -87.073 Base-Backbone interact. energy: -0.563 local terms energy: -77.466927 where: bonds (distance) C4'-P energy: -14.954 bonds (distance) P-C4' energy: -16.213 flat angles C4'-P-C4' energy: -14.354 flat angles P-C4'-P energy: -9.637 tors. eta vs tors. theta energy: -22.308 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -266.610845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.610845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.678433 (E_RNA) where: Base-Base interactions energy: -188.841 where: short stacking energy: -80.178 Base-Backbone interact. energy: -0.046 local terms energy: -77.791332 where: bonds (distance) C4'-P energy: -12.528 bonds (distance) P-C4' energy: -13.809 flat angles C4'-P-C4' energy: -16.112 flat angles P-C4'-P energy: -11.408 tors. eta vs tors. theta energy: -23.935 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -304.298861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.298861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.329634 (E_RNA) where: Base-Base interactions energy: -211.119 where: short stacking energy: -87.756 Base-Backbone interact. energy: -0.659 local terms energy: -92.551887 where: bonds (distance) C4'-P energy: -18.470 bonds (distance) P-C4' energy: -15.857 flat angles C4'-P-C4' energy: -19.522 flat angles P-C4'-P energy: -11.138 tors. eta vs tors. theta energy: -27.565 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -300.774550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.774550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.815653 (E_RNA) where: Base-Base interactions energy: -206.247 where: short stacking energy: -89.069 Base-Backbone interact. energy: -0.122 local terms energy: -94.446064 where: bonds (distance) C4'-P energy: -17.550 bonds (distance) P-C4' energy: -16.402 flat angles C4'-P-C4' energy: -19.888 flat angles P-C4'-P energy: -12.488 tors. eta vs tors. theta energy: -28.118 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -303.082279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.082279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.665606 (E_RNA) where: Base-Base interactions energy: -204.609 where: short stacking energy: -89.037 Base-Backbone interact. energy: -0.536 local terms energy: -98.521198 where: bonds (distance) C4'-P energy: -17.773 bonds (distance) P-C4' energy: -20.428 flat angles C4'-P-C4' energy: -19.876 flat angles P-C4'-P energy: -12.500 tors. eta vs tors. theta energy: -27.944 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -292.464281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.464281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.659550 (E_RNA) where: Base-Base interactions energy: -198.118 where: short stacking energy: -84.154 Base-Backbone interact. energy: -0.662 local terms energy: -93.879651 where: bonds (distance) C4'-P energy: -16.263 bonds (distance) P-C4' energy: -18.237 flat angles C4'-P-C4' energy: -21.474 flat angles P-C4'-P energy: -12.696 tors. eta vs tors. theta energy: -25.209 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -283.349689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.349689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.861708 (E_RNA) where: Base-Base interactions energy: -194.812 where: short stacking energy: -78.476 Base-Backbone interact. energy: 1.093 local terms energy: -90.142492 where: bonds (distance) C4'-P energy: -17.874 bonds (distance) P-C4' energy: -18.679 flat angles C4'-P-C4' energy: -20.462 flat angles P-C4'-P energy: -7.809 tors. eta vs tors. theta energy: -25.319 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -287.049928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.049928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.625217 (E_RNA) where: Base-Base interactions energy: -192.740 where: short stacking energy: -83.454 Base-Backbone interact. energy: -0.315 local terms energy: -94.569293 where: bonds (distance) C4'-P energy: -19.968 bonds (distance) P-C4' energy: -18.981 flat angles C4'-P-C4' energy: -17.938 flat angles P-C4'-P energy: -11.938 tors. eta vs tors. theta energy: -25.744 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: 7, replica: 5 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -276.688713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.688713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.872178 (E_RNA) where: Base-Base interactions energy: -191.557 where: short stacking energy: -80.897 Base-Backbone interact. energy: -0.090 local terms energy: -85.225101 where: bonds (distance) C4'-P energy: -14.880 bonds (distance) P-C4' energy: -14.598 flat angles C4'-P-C4' energy: -20.316 flat angles P-C4'-P energy: -8.268 tors. eta vs tors. theta energy: -27.163 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: 9 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -277.881894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.881894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.932959 (E_RNA) where: Base-Base interactions energy: -195.223 where: short stacking energy: -81.131 Base-Backbone interact. energy: -0.043 local terms energy: -82.666683 where: bonds (distance) C4'-P energy: -11.180 bonds (distance) P-C4' energy: -15.744 flat angles C4'-P-C4' energy: -18.425 flat angles P-C4'-P energy: -12.382 tors. eta vs tors. theta energy: -24.936 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: 9, replica: 8 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -269.662590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.662590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.871221 (E_RNA) where: Base-Base interactions energy: -186.770 where: short stacking energy: -78.036 Base-Backbone interact. energy: -0.001 local terms energy: -83.100547 where: bonds (distance) C4'-P energy: -13.497 bonds (distance) P-C4' energy: -14.671 flat angles C4'-P-C4' energy: -16.639 flat angles P-C4'-P energy: -14.130 tors. eta vs tors. theta energy: -24.163 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -265.305994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.305994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.362514 (E_RNA) where: Base-Base interactions energy: -182.146 where: short stacking energy: -77.318 Base-Backbone interact. energy: 0.165 local terms energy: -83.382214 where: bonds (distance) C4'-P energy: -15.910 bonds (distance) P-C4' energy: -14.764 flat angles C4'-P-C4' energy: -17.998 flat angles P-C4'-P energy: -8.847 tors. eta vs tors. theta energy: -25.864 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: 1, replica: 3 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -301.457437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.457437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.457437 (E_RNA) where: Base-Base interactions energy: -199.399 where: short stacking energy: -84.159 Base-Backbone interact. energy: -0.069 local terms energy: -101.989215 where: bonds (distance) C4'-P energy: -19.252 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -20.733 flat angles P-C4'-P energy: -14.446 tors. eta vs tors. theta energy: -26.285 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -302.300977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.300977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.368796 (E_RNA) where: Base-Base interactions energy: -206.842 where: short stacking energy: -92.072 Base-Backbone interact. energy: -0.232 local terms energy: -95.293965 where: bonds (distance) C4'-P energy: -20.254 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -18.260 flat angles P-C4'-P energy: -9.120 tors. eta vs tors. theta energy: -26.814 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -292.254702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.254702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.307616 (E_RNA) where: Base-Base interactions energy: -202.492 where: short stacking energy: -83.545 Base-Backbone interact. energy: -0.127 local terms energy: -89.688088 where: bonds (distance) C4'-P energy: -13.695 bonds (distance) P-C4' energy: -16.295 flat angles C4'-P-C4' energy: -19.485 flat angles P-C4'-P energy: -12.889 tors. eta vs tors. theta energy: -27.323 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -288.056883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.056883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.118326 (E_RNA) where: Base-Base interactions energy: -204.277 where: short stacking energy: -87.946 Base-Backbone interact. energy: -0.097 local terms energy: -83.743646 where: bonds (distance) C4'-P energy: -16.635 bonds (distance) P-C4' energy: -13.745 flat angles C4'-P-C4' energy: -16.758 flat angles P-C4'-P energy: -9.599 tors. eta vs tors. theta energy: -27.007 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: 5, replica: 6 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -291.562165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.562165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.593172 (E_RNA) where: Base-Base interactions energy: -207.639 where: short stacking energy: -91.298 Base-Backbone interact. energy: -0.043 local terms energy: -83.911090 where: bonds (distance) C4'-P energy: -12.635 bonds (distance) P-C4' energy: -10.883 flat angles C4'-P-C4' energy: -18.693 flat angles P-C4'-P energy: -16.385 tors. eta vs tors. theta energy: -25.315 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -285.369791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.369791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.633315 (E_RNA) where: Base-Base interactions energy: -194.042 where: short stacking energy: -86.078 Base-Backbone interact. energy: -0.017 local terms energy: -91.574119 where: bonds (distance) C4'-P energy: -18.077 bonds (distance) P-C4' energy: -16.505 flat angles C4'-P-C4' energy: -18.326 flat angles P-C4'-P energy: -12.623 tors. eta vs tors. theta energy: -26.043 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -276.219388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.219388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.296018 (E_RNA) where: Base-Base interactions energy: -184.647 where: short stacking energy: -77.385 Base-Backbone interact. energy: -0.171 local terms energy: -91.478529 where: bonds (distance) C4'-P energy: -15.993 bonds (distance) P-C4' energy: -20.080 flat angles C4'-P-C4' energy: -17.356 flat angles P-C4'-P energy: -13.101 tors. eta vs tors. theta energy: -24.948 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: 5 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -284.451207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.451207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.872302 (E_RNA) where: Base-Base interactions energy: -188.983 where: short stacking energy: -83.233 Base-Backbone interact. energy: -0.001 local terms energy: -95.888397 where: bonds (distance) C4'-P energy: -17.494 bonds (distance) P-C4' energy: -20.341 flat angles C4'-P-C4' energy: -20.455 flat angles P-C4'-P energy: -9.016 tors. eta vs tors. theta energy: -28.584 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -270.344218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.344218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.505757 (E_RNA) where: Base-Base interactions energy: -193.753 where: short stacking energy: -73.462 Base-Backbone interact. energy: -0.459 local terms energy: -76.294298 where: bonds (distance) C4'-P energy: -11.764 bonds (distance) P-C4' energy: -17.680 flat angles C4'-P-C4' energy: -16.880 flat angles P-C4'-P energy: -7.545 tors. eta vs tors. theta energy: -22.425 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -263.885267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.885267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.916556 (E_RNA) where: Base-Base interactions energy: -179.864 where: short stacking energy: -78.693 Base-Backbone interact. energy: -0.102 local terms energy: -83.950501 where: bonds (distance) C4'-P energy: -15.203 bonds (distance) P-C4' energy: -13.055 flat angles C4'-P-C4' energy: -16.482 flat angles P-C4'-P energy: -11.943 tors. eta vs tors. theta energy: -27.268 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -299.186696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.186696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.371588 (E_RNA) where: Base-Base interactions energy: -206.484 where: short stacking energy: -89.784 Base-Backbone interact. energy: -0.241 local terms energy: -92.647245 where: bonds (distance) C4'-P energy: -20.167 bonds (distance) P-C4' energy: -16.895 flat angles C4'-P-C4' energy: -17.132 flat angles P-C4'-P energy: -11.525 tors. eta vs tors. theta energy: -26.927 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -292.758987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.758987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.893990 (E_RNA) where: Base-Base interactions energy: -202.481 where: short stacking energy: -88.333 Base-Backbone interact. energy: -0.221 local terms energy: -90.192156 where: bonds (distance) C4'-P energy: -16.512 bonds (distance) P-C4' energy: -16.954 flat angles C4'-P-C4' energy: -18.732 flat angles P-C4'-P energy: -8.862 tors. eta vs tors. theta energy: -29.132 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: 133 Temperature: 1.000000 Total energy: -296.516875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.516875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.734519 (E_RNA) where: Base-Base interactions energy: -201.988 where: short stacking energy: -89.133 Base-Backbone interact. energy: -0.098 local terms energy: -94.648426 where: bonds (distance) C4'-P energy: -16.565 bonds (distance) P-C4' energy: -19.927 flat angles C4'-P-C4' energy: -19.470 flat angles P-C4'-P energy: -10.302 tors. eta vs tors. theta energy: -28.385 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -290.071814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.071814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.238197 (E_RNA) where: Base-Base interactions energy: -196.423 where: short stacking energy: -84.650 Base-Backbone interact. energy: -0.087 local terms energy: -93.728303 where: bonds (distance) C4'-P energy: -18.857 bonds (distance) P-C4' energy: -17.222 flat angles C4'-P-C4' energy: -16.708 flat angles P-C4'-P energy: -14.623 tors. eta vs tors. theta energy: -26.318 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: 10 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -282.966765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.966765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.125024 (E_RNA) where: Base-Base interactions energy: -197.090 where: short stacking energy: -88.250 Base-Backbone interact. energy: -0.343 local terms energy: -85.691991 where: bonds (distance) C4'-P energy: -14.843 bonds (distance) P-C4' energy: -15.941 flat angles C4'-P-C4' energy: -15.862 flat angles P-C4'-P energy: -11.641 tors. eta vs tors. theta energy: -27.405 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: 9 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -286.974185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.974185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.086717 (E_RNA) where: Base-Base interactions energy: -192.733 where: short stacking energy: -84.456 Base-Backbone interact. energy: -0.311 local terms energy: -94.042324 where: bonds (distance) C4'-P energy: -16.722 bonds (distance) P-C4' energy: -18.505 flat angles C4'-P-C4' energy: -18.941 flat angles P-C4'-P energy: -13.454 tors. eta vs tors. theta energy: -26.420 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: 7 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -271.833300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.833300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.008364 (E_RNA) where: Base-Base interactions energy: -185.939 where: short stacking energy: -71.199 Base-Backbone interact. energy: -0.016 local terms energy: -86.052855 where: bonds (distance) C4'-P energy: -17.609 bonds (distance) P-C4' energy: -18.393 flat angles C4'-P-C4' energy: -14.956 flat angles P-C4'-P energy: -10.052 tors. eta vs tors. theta energy: -25.043 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -275.519435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.519435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.565244 (E_RNA) where: Base-Base interactions energy: -191.672 where: short stacking energy: -82.640 Base-Backbone interact. energy: -0.405 local terms energy: -83.487469 where: bonds (distance) C4'-P energy: -15.035 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -14.769 flat angles P-C4'-P energy: -10.516 tors. eta vs tors. theta energy: -26.120 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -264.218146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.218146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.441740 (E_RNA) where: Base-Base interactions energy: -176.290 where: short stacking energy: -74.181 Base-Backbone interact. energy: -0.046 local terms energy: -88.105404 where: bonds (distance) C4'-P energy: -15.290 bonds (distance) P-C4' energy: -18.471 flat angles C4'-P-C4' energy: -18.420 flat angles P-C4'-P energy: -10.033 tors. eta vs tors. theta energy: -25.892 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -263.434082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.434082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.808267 (E_RNA) where: Base-Base interactions energy: -180.501 where: short stacking energy: -75.522 Base-Backbone interact. energy: -0.004 local terms energy: -83.303171 where: bonds (distance) C4'-P energy: -11.609 bonds (distance) P-C4' energy: -15.026 flat angles C4'-P-C4' energy: -17.792 flat angles P-C4'-P energy: -13.394 tors. eta vs tors. theta energy: -25.482 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: 1, replica: 3 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -305.505557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.505557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.563395 (E_RNA) where: Base-Base interactions energy: -212.042 where: short stacking energy: -91.037 Base-Backbone interact. energy: -0.001 local terms energy: -93.520362 where: bonds (distance) C4'-P energy: -18.503 bonds (distance) P-C4' energy: -15.263 flat angles C4'-P-C4' energy: -18.082 flat angles P-C4'-P energy: -14.521 tors. eta vs tors. theta energy: -27.151 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -298.606666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.606666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.024231 (E_RNA) where: Base-Base interactions energy: -206.346 where: short stacking energy: -86.554 Base-Backbone interact. energy: -0.066 local terms energy: -92.612003 where: bonds (distance) C4'-P energy: -15.763 bonds (distance) P-C4' energy: -20.125 flat angles C4'-P-C4' energy: -15.868 flat angles P-C4'-P energy: -11.437 tors. eta vs tors. theta energy: -29.419 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: 6 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -302.148623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.148623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.219916 (E_RNA) where: Base-Base interactions energy: -214.310 where: short stacking energy: -88.049 Base-Backbone interact. energy: -0.069 local terms energy: -87.840118 where: bonds (distance) C4'-P energy: -14.715 bonds (distance) P-C4' energy: -15.354 flat angles C4'-P-C4' energy: -19.614 flat angles P-C4'-P energy: -11.589 tors. eta vs tors. theta energy: -26.567 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: 4 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -289.440470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.440470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.495066 (E_RNA) where: Base-Base interactions energy: -197.676 where: short stacking energy: -80.772 Base-Backbone interact. energy: -0.631 local terms energy: -91.187990 where: bonds (distance) C4'-P energy: -12.388 bonds (distance) P-C4' energy: -16.214 flat angles C4'-P-C4' energy: -20.886 flat angles P-C4'-P energy: -16.707 tors. eta vs tors. theta energy: -24.993 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: 9 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -285.572625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.572625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.820605 (E_RNA) where: Base-Base interactions energy: -196.215 where: short stacking energy: -83.178 Base-Backbone interact. energy: -0.005 local terms energy: -89.600762 where: bonds (distance) C4'-P energy: -16.179 bonds (distance) P-C4' energy: -19.511 flat angles C4'-P-C4' energy: -17.520 flat angles P-C4'-P energy: -10.461 tors. eta vs tors. theta energy: -25.930 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: 10 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -280.629180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.629180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.872811 (E_RNA) where: Base-Base interactions energy: -192.324 where: short stacking energy: -82.141 Base-Backbone interact. energy: -0.416 local terms energy: -88.132472 where: bonds (distance) C4'-P energy: -17.790 bonds (distance) P-C4' energy: -16.095 flat angles C4'-P-C4' energy: -16.561 flat angles P-C4'-P energy: -11.799 tors. eta vs tors. theta energy: -25.887 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: 2 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -285.577634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.577634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.623520 (E_RNA) where: Base-Base interactions energy: -190.698 where: short stacking energy: -82.892 Base-Backbone interact. energy: -0.037 local terms energy: -94.888819 where: bonds (distance) C4'-P energy: -15.633 bonds (distance) P-C4' energy: -18.579 flat angles C4'-P-C4' energy: -21.303 flat angles P-C4'-P energy: -13.407 tors. eta vs tors. theta energy: -25.967 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: 8, replica: 7 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -266.495615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.495615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.761178 (E_RNA) where: Base-Base interactions energy: -188.299 where: short stacking energy: -74.765 Base-Backbone interact. energy: 0.351 local terms energy: -78.812798 where: bonds (distance) C4'-P energy: -13.298 bonds (distance) P-C4' energy: -17.827 flat angles C4'-P-C4' energy: -13.063 flat angles P-C4'-P energy: -9.454 tors. eta vs tors. theta energy: -25.171 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -258.491585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.491585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.794575 (E_RNA) where: Base-Base interactions energy: -181.298 where: short stacking energy: -78.443 Base-Backbone interact. energy: 1.187 local terms energy: -78.683480 where: bonds (distance) C4'-P energy: -11.451 bonds (distance) P-C4' energy: -16.492 flat angles C4'-P-C4' energy: -11.994 flat angles P-C4'-P energy: -13.532 tors. eta vs tors. theta energy: -25.214 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: 134 Temperature: 1.350000 Total energy: -220.800304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.800304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.086471 (E_RNA) where: Base-Base interactions energy: -154.528 where: short stacking energy: -64.894 Base-Backbone interact. energy: -0.036 local terms energy: -68.521833 where: bonds (distance) C4'-P energy: -12.009 bonds (distance) P-C4' energy: -16.311 flat angles C4'-P-C4' energy: -13.291 flat angles P-C4'-P energy: -5.826 tors. eta vs tors. theta energy: -21.085 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: 3 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -299.982022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.982022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.091778 (E_RNA) where: Base-Base interactions energy: -208.718 where: short stacking energy: -88.261 Base-Backbone interact. energy: -0.581 local terms energy: -90.793315 where: bonds (distance) C4'-P energy: -17.222 bonds (distance) P-C4' energy: -13.987 flat angles C4'-P-C4' energy: -18.775 flat angles P-C4'-P energy: -11.383 tors. eta vs tors. theta energy: -29.426 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -300.478300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.478300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.684386 (E_RNA) where: Base-Base interactions energy: -202.665 where: short stacking energy: -84.451 Base-Backbone interact. energy: -0.073 local terms energy: -97.946883 where: bonds (distance) C4'-P energy: -20.767 bonds (distance) P-C4' energy: -19.477 flat angles C4'-P-C4' energy: -18.905 flat angles P-C4'-P energy: -11.959 tors. eta vs tors. theta energy: -26.839 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -297.271344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.271344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.407587 (E_RNA) where: Base-Base interactions energy: -199.016 where: short stacking energy: -90.165 Base-Backbone interact. energy: -0.478 local terms energy: -97.914154 where: bonds (distance) C4'-P energy: -16.089 bonds (distance) P-C4' energy: -20.238 flat angles C4'-P-C4' energy: -22.724 flat angles P-C4'-P energy: -10.719 tors. eta vs tors. theta energy: -28.144 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -297.162247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.162247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.258141 (E_RNA) where: Base-Base interactions energy: -202.895 where: short stacking energy: -84.397 Base-Backbone interact. energy: -0.003 local terms energy: -94.360549 where: bonds (distance) C4'-P energy: -14.387 bonds (distance) P-C4' energy: -19.909 flat angles C4'-P-C4' energy: -17.459 flat angles P-C4'-P energy: -16.273 tors. eta vs tors. theta energy: -26.333 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -286.995463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.995463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.231441 (E_RNA) where: Base-Base interactions energy: -196.189 where: short stacking energy: -85.242 Base-Backbone interact. energy: -0.005 local terms energy: -91.037800 where: bonds (distance) C4'-P energy: -14.644 bonds (distance) P-C4' energy: -18.467 flat angles C4'-P-C4' energy: -19.646 flat angles P-C4'-P energy: -12.923 tors. eta vs tors. theta energy: -25.358 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: 6, replica: 2 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -288.429529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.429529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.631949 (E_RNA) where: Base-Base interactions energy: -199.205 where: short stacking energy: -90.876 Base-Backbone interact. energy: -0.007 local terms energy: -89.420429 where: bonds (distance) C4'-P energy: -16.015 bonds (distance) P-C4' energy: -14.667 flat angles C4'-P-C4' energy: -17.604 flat angles P-C4'-P energy: -15.496 tors. eta vs tors. theta energy: -25.639 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -270.493802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.493802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.541772 (E_RNA) where: Base-Base interactions energy: -194.864 where: short stacking energy: -82.527 Base-Backbone interact. energy: -0.111 local terms energy: -75.566965 where: bonds (distance) C4'-P energy: -9.058 bonds (distance) P-C4' energy: -16.313 flat angles C4'-P-C4' energy: -17.065 flat angles P-C4'-P energy: -6.699 tors. eta vs tors. theta energy: -26.433 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: 8, replica: 8 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -240.229331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.229331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.701666 (E_RNA) where: Base-Base interactions energy: -171.826 where: short stacking energy: -70.291 Base-Backbone interact. energy: -0.072 local terms energy: -68.804103 where: bonds (distance) C4'-P energy: -13.908 bonds (distance) P-C4' energy: -15.223 flat angles C4'-P-C4' energy: -11.822 flat angles P-C4'-P energy: -8.889 tors. eta vs tors. theta energy: -18.962 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -259.551978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.551978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.703266 (E_RNA) where: Base-Base interactions energy: -177.211 where: short stacking energy: -78.303 Base-Backbone interact. energy: -0.000 local terms energy: -83.492373 where: bonds (distance) C4'-P energy: -16.834 bonds (distance) P-C4' energy: -12.097 flat angles C4'-P-C4' energy: -16.624 flat angles P-C4'-P energy: -13.042 tors. eta vs tors. theta energy: -24.896 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -266.034075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.034075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.099888 (E_RNA) where: Base-Base interactions energy: -183.543 where: short stacking energy: -72.393 Base-Backbone interact. energy: -0.267 local terms energy: -82.289098 where: bonds (distance) C4'-P energy: -14.085 bonds (distance) P-C4' energy: -15.030 flat angles C4'-P-C4' energy: -19.035 flat angles P-C4'-P energy: -9.975 tors. eta vs tors. theta energy: -24.164 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: 1, replica: 1 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -304.793003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.793003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.854343 (E_RNA) where: Base-Base interactions energy: -213.629 where: short stacking energy: -86.635 Base-Backbone interact. energy: -0.971 local terms energy: -90.254000 where: bonds (distance) C4'-P energy: -15.125 bonds (distance) P-C4' energy: -19.707 flat angles C4'-P-C4' energy: -17.800 flat angles P-C4'-P energy: -9.109 tors. eta vs tors. theta energy: -28.512 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -299.208832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.208832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.218467 (E_RNA) where: Base-Base interactions energy: -203.468 where: short stacking energy: -83.837 Base-Backbone interact. energy: -0.001 local terms energy: -95.749358 where: bonds (distance) C4'-P energy: -17.487 bonds (distance) P-C4' energy: -19.033 flat angles C4'-P-C4' energy: -18.814 flat angles P-C4'-P energy: -14.188 tors. eta vs tors. theta energy: -26.227 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -294.531932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.531932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.604206 (E_RNA) where: Base-Base interactions energy: -199.733 where: short stacking energy: -85.583 Base-Backbone interact. energy: -0.491 local terms energy: -94.380751 where: bonds (distance) C4'-P energy: -18.015 bonds (distance) P-C4' energy: -17.674 flat angles C4'-P-C4' energy: -21.068 flat angles P-C4'-P energy: -10.734 tors. eta vs tors. theta energy: -26.890 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: 6 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -286.135187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.135187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.350640 (E_RNA) where: Base-Base interactions energy: -196.229 where: short stacking energy: -85.268 Base-Backbone interact. energy: -0.012 local terms energy: -90.109876 where: bonds (distance) C4'-P energy: -15.315 bonds (distance) P-C4' energy: -16.823 flat angles C4'-P-C4' energy: -19.667 flat angles P-C4'-P energy: -13.239 tors. eta vs tors. theta energy: -25.067 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -289.561914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.561914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.629465 (E_RNA) where: Base-Base interactions energy: -201.568 where: short stacking energy: -83.622 Base-Backbone interact. energy: -0.002 local terms energy: -88.060174 where: bonds (distance) C4'-P energy: -18.514 bonds (distance) P-C4' energy: -15.168 flat angles C4'-P-C4' energy: -19.904 flat angles P-C4'-P energy: -9.465 tors. eta vs tors. theta energy: -25.010 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -281.797294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.797294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.084442 (E_RNA) where: Base-Base interactions energy: -201.417 where: short stacking energy: -84.851 Base-Backbone interact. energy: -0.102 local terms energy: -80.565899 where: bonds (distance) C4'-P energy: -15.760 bonds (distance) P-C4' energy: -10.785 flat angles C4'-P-C4' energy: -16.860 flat angles P-C4'-P energy: -9.620 tors. eta vs tors. theta energy: -27.541 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -274.888195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.888195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.985152 (E_RNA) where: Base-Base interactions energy: -189.910 where: short stacking energy: -86.328 Base-Backbone interact. energy: -0.700 local terms energy: -84.374795 where: bonds (distance) C4'-P energy: -14.408 bonds (distance) P-C4' energy: -15.895 flat angles C4'-P-C4' energy: -16.825 flat angles P-C4'-P energy: -10.062 tors. eta vs tors. theta energy: -27.186 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -253.023634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.023634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.389573 (E_RNA) where: Base-Base interactions energy: -178.762 where: short stacking energy: -67.473 Base-Backbone interact. energy: -0.133 local terms energy: -74.494310 where: bonds (distance) C4'-P energy: -11.006 bonds (distance) P-C4' energy: -12.552 flat angles C4'-P-C4' energy: -16.729 flat angles P-C4'-P energy: -10.721 tors. eta vs tors. theta energy: -23.486 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: 7 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -264.454649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.454649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.030493 (E_RNA) where: Base-Base interactions energy: -186.561 where: short stacking energy: -82.975 Base-Backbone interact. energy: -0.070 local terms energy: -78.400324 where: bonds (distance) C4'-P energy: -13.605 bonds (distance) P-C4' energy: -13.648 flat angles C4'-P-C4' energy: -16.996 flat angles P-C4'-P energy: -9.838 tors. eta vs tors. theta energy: -24.314 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: 5 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -262.860117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.860117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.225155 (E_RNA) where: Base-Base interactions energy: -185.020 where: short stacking energy: -86.840 Base-Backbone interact. energy: -0.097 local terms energy: -78.107478 where: bonds (distance) C4'-P energy: -12.461 bonds (distance) P-C4' energy: -14.716 flat angles C4'-P-C4' energy: -17.653 flat angles P-C4'-P energy: -8.238 tors. eta vs tors. theta energy: -25.039 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -302.143240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.143240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.257671 (E_RNA) where: Base-Base interactions energy: -211.431 where: short stacking energy: -91.462 Base-Backbone interact. energy: -0.070 local terms energy: -90.757182 where: bonds (distance) C4'-P energy: -18.270 bonds (distance) P-C4' energy: -18.295 flat angles C4'-P-C4' energy: -18.456 flat angles P-C4'-P energy: -7.366 tors. eta vs tors. theta energy: -28.369 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: 2, replica: 9 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -301.108576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.108576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.271455 (E_RNA) where: Base-Base interactions energy: -203.129 where: short stacking energy: -86.881 Base-Backbone interact. energy: -0.101 local terms energy: -98.041036 where: bonds (distance) C4'-P energy: -18.841 bonds (distance) P-C4' energy: -18.735 flat angles C4'-P-C4' energy: -19.021 flat angles P-C4'-P energy: -13.081 tors. eta vs tors. theta energy: -28.362 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: 3 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -295.705498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.705498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.859461 (E_RNA) where: Base-Base interactions energy: -203.656 where: short stacking energy: -84.679 Base-Backbone interact. energy: -0.209 local terms energy: -91.995091 where: bonds (distance) C4'-P energy: -17.501 bonds (distance) P-C4' energy: -17.974 flat angles C4'-P-C4' energy: -17.146 flat angles P-C4'-P energy: -12.483 tors. eta vs tors. theta energy: -26.891 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -292.679816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.679816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.848031 (E_RNA) where: Base-Base interactions energy: -198.659 where: short stacking energy: -84.567 Base-Backbone interact. energy: -0.054 local terms energy: -94.134570 where: bonds (distance) C4'-P energy: -18.494 bonds (distance) P-C4' energy: -18.360 flat angles C4'-P-C4' energy: -19.526 flat angles P-C4'-P energy: -13.194 tors. eta vs tors. theta energy: -24.561 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -291.436410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.436410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.565449 (E_RNA) where: Base-Base interactions energy: -195.857 where: short stacking energy: -85.519 Base-Backbone interact. energy: -0.414 local terms energy: -95.294409 where: bonds (distance) C4'-P energy: -17.534 bonds (distance) P-C4' energy: -20.849 flat angles C4'-P-C4' energy: -19.333 flat angles P-C4'-P energy: -11.573 tors. eta vs tors. theta energy: -26.006 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: 6, replica: 10 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -282.472412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.472412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.617208 (E_RNA) where: Base-Base interactions energy: -191.216 where: short stacking energy: -83.354 Base-Backbone interact. energy: -0.002 local terms energy: -91.399497 where: bonds (distance) C4'-P energy: -16.855 bonds (distance) P-C4' energy: -13.170 flat angles C4'-P-C4' energy: -19.861 flat angles P-C4'-P energy: -15.543 tors. eta vs tors. theta energy: -25.971 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -278.977437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.977437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.322272 (E_RNA) where: Base-Base interactions energy: -190.448 where: short stacking energy: -82.678 Base-Backbone interact. energy: -0.015 local terms energy: -88.859090 where: bonds (distance) C4'-P energy: -13.674 bonds (distance) P-C4' energy: -17.320 flat angles C4'-P-C4' energy: -20.678 flat angles P-C4'-P energy: -10.192 tors. eta vs tors. theta energy: -26.995 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -279.939425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.939425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.097761 (E_RNA) where: Base-Base interactions energy: -193.627 where: short stacking energy: -84.536 Base-Backbone interact. energy: -0.005 local terms energy: -86.465759 where: bonds (distance) C4'-P energy: -19.135 bonds (distance) P-C4' energy: -12.328 flat angles C4'-P-C4' energy: -18.738 flat angles P-C4'-P energy: -13.663 tors. eta vs tors. theta energy: -22.601 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: 8 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -266.355454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.355454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.393086 (E_RNA) where: Base-Base interactions energy: -186.808 where: short stacking energy: -87.103 Base-Backbone interact. energy: -0.292 local terms energy: -79.292628 where: bonds (distance) C4'-P energy: -15.634 bonds (distance) P-C4' energy: -14.081 flat angles C4'-P-C4' energy: -17.201 flat angles P-C4'-P energy: -10.095 tors. eta vs tors. theta energy: -22.282 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: 10, replica: 5 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -256.564304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.564304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.628908 (E_RNA) where: Base-Base interactions energy: -191.136 where: short stacking energy: -82.717 Base-Backbone interact. energy: -0.082 local terms energy: -65.410713 where: bonds (distance) C4'-P energy: -13.400 bonds (distance) P-C4' energy: -7.603 flat angles C4'-P-C4' energy: -14.199 flat angles P-C4'-P energy: -6.134 tors. eta vs tors. theta energy: -24.074 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: 1, replica: 1 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -305.501119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.501119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.585551 (E_RNA) where: Base-Base interactions energy: -209.000 where: short stacking energy: -90.600 Base-Backbone interact. energy: -0.240 local terms energy: -96.345979 where: bonds (distance) C4'-P energy: -17.803 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -19.966 flat angles P-C4'-P energy: -11.578 tors. eta vs tors. theta energy: -27.243 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: 138 Temperature: 0.950000 Total energy: -298.007947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.007947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.070058 (E_RNA) where: Base-Base interactions energy: -200.980 where: short stacking energy: -86.730 Base-Backbone interact. energy: -0.127 local terms energy: -96.963431 where: bonds (distance) C4'-P energy: -15.058 bonds (distance) P-C4' energy: -20.514 flat angles C4'-P-C4' energy: -21.074 flat angles P-C4'-P energy: -14.287 tors. eta vs tors. theta energy: -26.030 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: 3, replica: 3 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -298.823880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.823880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.064470 (E_RNA) where: Base-Base interactions energy: -206.613 where: short stacking energy: -92.363 Base-Backbone interact. energy: -0.003 local terms energy: -92.448446 where: bonds (distance) C4'-P energy: -14.718 bonds (distance) P-C4' energy: -18.086 flat angles C4'-P-C4' energy: -21.717 flat angles P-C4'-P energy: -11.522 tors. eta vs tors. theta energy: -26.405 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -291.789783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.789783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.001791 (E_RNA) where: Base-Base interactions energy: -196.479 where: short stacking energy: -80.906 Base-Backbone interact. energy: 0.369 local terms energy: -95.891824 where: bonds (distance) C4'-P energy: -18.697 bonds (distance) P-C4' energy: -21.228 flat angles C4'-P-C4' energy: -19.610 flat angles P-C4'-P energy: -12.976 tors. eta vs tors. theta energy: -23.381 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: 138 Temperature: 1.100000 Total energy: -288.720616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.720616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.837920 (E_RNA) where: Base-Base interactions energy: -200.730 where: short stacking energy: -85.231 Base-Backbone interact. energy: -0.051 local terms energy: -88.056898 where: bonds (distance) C4'-P energy: -13.171 bonds (distance) P-C4' energy: -17.506 flat angles C4'-P-C4' energy: -20.105 flat angles P-C4'-P energy: -10.082 tors. eta vs tors. theta energy: -27.194 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -285.812590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.812590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.076336 (E_RNA) where: Base-Base interactions energy: -197.799 where: short stacking energy: -86.810 Base-Backbone interact. energy: -0.047 local terms energy: -88.230644 where: bonds (distance) C4'-P energy: -12.391 bonds (distance) P-C4' energy: -17.223 flat angles C4'-P-C4' energy: -18.338 flat angles P-C4'-P energy: -12.850 tors. eta vs tors. theta energy: -27.429 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -279.157490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.157490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.374751 (E_RNA) where: Base-Base interactions energy: -196.055 where: short stacking energy: -85.302 Base-Backbone interact. energy: -0.002 local terms energy: -83.317094 where: bonds (distance) C4'-P energy: -12.732 bonds (distance) P-C4' energy: -14.698 flat angles C4'-P-C4' energy: -19.429 flat angles P-C4'-P energy: -7.785 tors. eta vs tors. theta energy: -28.675 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -276.467390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.467390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.667693 (E_RNA) where: Base-Base interactions energy: -198.460 where: short stacking energy: -80.081 Base-Backbone interact. energy: -0.047 local terms energy: -78.161561 where: bonds (distance) C4'-P energy: -6.152 bonds (distance) P-C4' energy: -17.757 flat angles C4'-P-C4' energy: -17.250 flat angles P-C4'-P energy: -13.949 tors. eta vs tors. theta energy: -23.055 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -267.233726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.233726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.103036 (E_RNA) where: Base-Base interactions energy: -192.120 where: short stacking energy: -85.005 Base-Backbone interact. energy: -0.070 local terms energy: -75.913098 where: bonds (distance) C4'-P energy: -8.504 bonds (distance) P-C4' energy: -12.673 flat angles C4'-P-C4' energy: -18.749 flat angles P-C4'-P energy: -8.748 tors. eta vs tors. theta energy: -27.240 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: 10, replica: 5 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -267.365390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.365390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.500796 (E_RNA) where: Base-Base interactions energy: -183.882 where: short stacking energy: -77.623 Base-Backbone interact. energy: -0.251 local terms energy: -83.368392 where: bonds (distance) C4'-P energy: -11.174 bonds (distance) P-C4' energy: -17.519 flat angles C4'-P-C4' energy: -15.864 flat angles P-C4'-P energy: -14.223 tors. eta vs tors. theta energy: -24.587 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: 1, replica: 1 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -303.100363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.100363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.192795 (E_RNA) where: Base-Base interactions energy: -211.832 where: short stacking energy: -93.566 Base-Backbone interact. energy: 0.187 local terms energy: -91.547434 where: bonds (distance) C4'-P energy: -15.223 bonds (distance) P-C4' energy: -14.644 flat angles C4'-P-C4' energy: -19.958 flat angles P-C4'-P energy: -12.725 tors. eta vs tors. theta energy: -28.997 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -298.535952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.535952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.864045 (E_RNA) where: Base-Base interactions energy: -205.162 where: short stacking energy: -89.579 Base-Backbone interact. energy: -0.040 local terms energy: -93.661248 where: bonds (distance) C4'-P energy: -18.586 bonds (distance) P-C4' energy: -19.178 flat angles C4'-P-C4' energy: -17.572 flat angles P-C4'-P energy: -9.966 tors. eta vs tors. theta energy: -28.360 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: 9 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -291.597271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.597271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.640325 (E_RNA) where: Base-Base interactions energy: -196.670 where: short stacking energy: -90.054 Base-Backbone interact. energy: -0.050 local terms energy: -94.919845 where: bonds (distance) C4'-P energy: -19.074 bonds (distance) P-C4' energy: -18.818 flat angles C4'-P-C4' energy: -15.438 flat angles P-C4'-P energy: -13.843 tors. eta vs tors. theta energy: -27.746 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -289.636115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.636115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.762658 (E_RNA) where: Base-Base interactions energy: -194.985 where: short stacking energy: -83.808 Base-Backbone interact. energy: -0.008 local terms energy: -94.770267 where: bonds (distance) C4'-P energy: -18.406 bonds (distance) P-C4' energy: -16.911 flat angles C4'-P-C4' energy: -20.449 flat angles P-C4'-P energy: -12.908 tors. eta vs tors. theta energy: -26.096 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: 2 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -284.874276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.874276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.209039 (E_RNA) where: Base-Base interactions energy: -197.443 where: short stacking energy: -87.692 Base-Backbone interact. energy: -0.779 local terms energy: -86.987070 where: bonds (distance) C4'-P energy: -14.504 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -17.445 flat angles P-C4'-P energy: -12.853 tors. eta vs tors. theta energy: -27.022 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -285.793060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.793060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.020352 (E_RNA) where: Base-Base interactions energy: -192.162 where: short stacking energy: -79.946 Base-Backbone interact. energy: -0.000 local terms energy: -93.857955 where: bonds (distance) C4'-P energy: -17.645 bonds (distance) P-C4' energy: -20.305 flat angles C4'-P-C4' energy: -16.583 flat angles P-C4'-P energy: -14.574 tors. eta vs tors. theta energy: -24.751 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -283.254940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.254940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.369318 (E_RNA) where: Base-Base interactions energy: -195.086 where: short stacking energy: -82.454 Base-Backbone interact. energy: -0.081 local terms energy: -88.201904 where: bonds (distance) C4'-P energy: -12.388 bonds (distance) P-C4' energy: -18.415 flat angles C4'-P-C4' energy: -21.033 flat angles P-C4'-P energy: -11.804 tors. eta vs tors. theta energy: -24.562 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -276.218559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.218559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.336493 (E_RNA) where: Base-Base interactions energy: -197.789 where: short stacking energy: -80.008 Base-Backbone interact. energy: -0.515 local terms energy: -78.032564 where: bonds (distance) C4'-P energy: -14.747 bonds (distance) P-C4' energy: -19.186 flat angles C4'-P-C4' energy: -10.591 flat angles P-C4'-P energy: -7.975 tors. eta vs tors. theta energy: -25.533 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -264.611503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.611503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.898218 (E_RNA) where: Base-Base interactions energy: -184.700 where: short stacking energy: -78.702 Base-Backbone interact. energy: -0.100 local terms energy: -80.097773 where: bonds (distance) C4'-P energy: -14.151 bonds (distance) P-C4' energy: -18.738 flat angles C4'-P-C4' energy: -15.566 flat angles P-C4'-P energy: -6.653 tors. eta vs tors. theta energy: -24.989 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -267.206891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.206891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.296837 (E_RNA) where: Base-Base interactions energy: -183.858 where: short stacking energy: -75.267 Base-Backbone interact. energy: -0.224 local terms energy: -83.215149 where: bonds (distance) C4'-P energy: -17.559 bonds (distance) P-C4' energy: -12.287 flat angles C4'-P-C4' energy: -17.308 flat angles P-C4'-P energy: -15.989 tors. eta vs tors. theta energy: -20.072 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: 1, replica: 3 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -305.823548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.823548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.064208 (E_RNA) where: Base-Base interactions energy: -205.134 where: short stacking energy: -87.678 Base-Backbone interact. energy: -0.367 local terms energy: -100.563442 where: bonds (distance) C4'-P energy: -17.823 bonds (distance) P-C4' energy: -18.878 flat angles C4'-P-C4' energy: -19.528 flat angles P-C4'-P energy: -14.978 tors. eta vs tors. theta energy: -29.357 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: 1 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -295.972056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.972056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.121702 (E_RNA) where: Base-Base interactions energy: -199.296 where: short stacking energy: -83.678 Base-Backbone interact. energy: -1.163 local terms energy: -95.662352 where: bonds (distance) C4'-P energy: -18.823 bonds (distance) P-C4' energy: -17.231 flat angles C4'-P-C4' energy: -19.125 flat angles P-C4'-P energy: -14.932 tors. eta vs tors. theta energy: -25.552 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: 10 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -291.868251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.868251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.022219 (E_RNA) where: Base-Base interactions energy: -198.972 where: short stacking energy: -88.169 Base-Backbone interact. energy: -0.005 local terms energy: -93.044837 where: bonds (distance) C4'-P energy: -17.953 bonds (distance) P-C4' energy: -16.159 flat angles C4'-P-C4' energy: -20.052 flat angles P-C4'-P energy: -12.645 tors. eta vs tors. theta energy: -26.236 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -289.891820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.891820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.183073 (E_RNA) where: Base-Base interactions energy: -202.511 where: short stacking energy: -89.309 Base-Backbone interact. energy: -0.333 local terms energy: -87.339132 where: bonds (distance) C4'-P energy: -13.635 bonds (distance) P-C4' energy: -16.113 flat angles C4'-P-C4' energy: -20.936 flat angles P-C4'-P energy: -9.618 tors. eta vs tors. theta energy: -27.037 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -279.450666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.450666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.570153 (E_RNA) where: Base-Base interactions energy: -193.540 where: short stacking energy: -83.996 Base-Backbone interact. energy: -0.012 local terms energy: -86.018184 where: bonds (distance) C4'-P energy: -13.327 bonds (distance) P-C4' energy: -14.662 flat angles C4'-P-C4' energy: -19.389 flat angles P-C4'-P energy: -12.026 tors. eta vs tors. theta energy: -26.614 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: 7 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -277.291770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.291770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.564667 (E_RNA) where: Base-Base interactions energy: -199.212 where: short stacking energy: -86.579 Base-Backbone interact. energy: 0.789 local terms energy: -79.141899 where: bonds (distance) C4'-P energy: -13.393 bonds (distance) P-C4' energy: -14.006 flat angles C4'-P-C4' energy: -16.558 flat angles P-C4'-P energy: -11.722 tors. eta vs tors. theta energy: -23.462 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -277.239092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.239092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.790502 (E_RNA) where: Base-Base interactions energy: -191.114 where: short stacking energy: -85.128 Base-Backbone interact. energy: -0.003 local terms energy: -86.673470 where: bonds (distance) C4'-P energy: -16.670 bonds (distance) P-C4' energy: -14.846 flat angles C4'-P-C4' energy: -17.412 flat angles P-C4'-P energy: -12.239 tors. eta vs tors. theta energy: -25.506 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: 4 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -259.669455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.669455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.045563 (E_RNA) where: Base-Base interactions energy: -182.967 where: short stacking energy: -69.240 Base-Backbone interact. energy: -0.061 local terms energy: -77.016976 where: bonds (distance) C4'-P energy: -16.639 bonds (distance) P-C4' energy: -9.565 flat angles C4'-P-C4' energy: -19.220 flat angles P-C4'-P energy: -10.160 tors. eta vs tors. theta energy: -21.433 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -275.691971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.691971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.866659 (E_RNA) where: Base-Base interactions energy: -194.454 where: short stacking energy: -82.100 Base-Backbone interact. energy: -0.266 local terms energy: -81.146098 where: bonds (distance) C4'-P energy: -18.014 bonds (distance) P-C4' energy: -13.148 flat angles C4'-P-C4' energy: -16.815 flat angles P-C4'-P energy: -9.121 tors. eta vs tors. theta energy: -24.049 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -249.065071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.065071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.241639 (E_RNA) where: Base-Base interactions energy: -179.733 where: short stacking energy: -71.171 Base-Backbone interact. energy: -0.022 local terms energy: -69.486318 where: bonds (distance) C4'-P energy: -11.063 bonds (distance) P-C4' energy: -17.995 flat angles C4'-P-C4' energy: -14.597 flat angles P-C4'-P energy: -8.600 tors. eta vs tors. theta energy: -17.231 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: 1, replica: 3 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -307.154877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.154877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.239057 (E_RNA) where: Base-Base interactions energy: -203.773 where: short stacking energy: -82.547 Base-Backbone interact. energy: -0.402 local terms energy: -103.063804 where: bonds (distance) C4'-P energy: -17.968 bonds (distance) P-C4' energy: -22.693 flat angles C4'-P-C4' energy: -18.181 flat angles P-C4'-P energy: -15.304 tors. eta vs tors. theta energy: -28.918 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: 141 Temperature: 0.950000 Total energy: -299.581417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.581417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.673087 (E_RNA) where: Base-Base interactions energy: -203.519 where: short stacking energy: -84.359 Base-Backbone interact. energy: 0.153 local terms energy: -96.306504 where: bonds (distance) C4'-P energy: -15.936 bonds (distance) P-C4' energy: -18.907 flat angles C4'-P-C4' energy: -21.947 flat angles P-C4'-P energy: -13.899 tors. eta vs tors. theta energy: -25.617 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: 1 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -298.620500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.620500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.011388 (E_RNA) where: Base-Base interactions energy: -202.139 where: short stacking energy: -88.399 Base-Backbone interact. energy: -0.001 local terms energy: -96.871068 where: bonds (distance) C4'-P energy: -16.779 bonds (distance) P-C4' energy: -17.930 flat angles C4'-P-C4' energy: -21.651 flat angles P-C4'-P energy: -13.897 tors. eta vs tors. theta energy: -26.613 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -288.275907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.275907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.353614 (E_RNA) where: Base-Base interactions energy: -204.632 where: short stacking energy: -83.833 Base-Backbone interact. energy: -0.016 local terms energy: -83.706448 where: bonds (distance) C4'-P energy: -16.474 bonds (distance) P-C4' energy: -13.258 flat angles C4'-P-C4' energy: -19.436 flat angles P-C4'-P energy: -10.233 tors. eta vs tors. theta energy: -24.305 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: 5, replica: 9 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -286.710635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.710635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.913112 (E_RNA) where: Base-Base interactions energy: -199.072 where: short stacking energy: -86.085 Base-Backbone interact. energy: -0.381 local terms energy: -87.459510 where: bonds (distance) C4'-P energy: -15.191 bonds (distance) P-C4' energy: -15.699 flat angles C4'-P-C4' energy: -19.130 flat angles P-C4'-P energy: -10.860 tors. eta vs tors. theta energy: -26.580 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: 141 Temperature: 1.150000 Total energy: -280.915644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.915644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.135351 (E_RNA) where: Base-Base interactions energy: -198.661 where: short stacking energy: -84.076 Base-Backbone interact. energy: -0.101 local terms energy: -82.373525 where: bonds (distance) C4'-P energy: -14.715 bonds (distance) P-C4' energy: -12.839 flat angles C4'-P-C4' energy: -16.375 flat angles P-C4'-P energy: -12.313 tors. eta vs tors. theta energy: -26.131 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -279.508496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.508496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.746394 (E_RNA) where: Base-Base interactions energy: -197.120 where: short stacking energy: -85.729 Base-Backbone interact. energy: -0.761 local terms energy: -81.865993 where: bonds (distance) C4'-P energy: -11.675 bonds (distance) P-C4' energy: -15.754 flat angles C4'-P-C4' energy: -19.992 flat angles P-C4'-P energy: -8.240 tors. eta vs tors. theta energy: -26.204 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: 141 Temperature: 1.250000 Total energy: -281.666566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.666566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.760976 (E_RNA) where: Base-Base interactions energy: -192.315 where: short stacking energy: -83.635 Base-Backbone interact. energy: -0.222 local terms energy: -89.223972 where: bonds (distance) C4'-P energy: -16.655 bonds (distance) P-C4' energy: -18.832 flat angles C4'-P-C4' energy: -16.409 flat angles P-C4'-P energy: -10.050 tors. eta vs tors. theta energy: -27.277 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: 4 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -262.944555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.944555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.478525 (E_RNA) where: Base-Base interactions energy: -186.306 where: short stacking energy: -83.247 Base-Backbone interact. energy: -0.037 local terms energy: -77.135053 where: bonds (distance) C4'-P energy: -7.903 bonds (distance) P-C4' energy: -12.945 flat angles C4'-P-C4' energy: -18.031 flat angles P-C4'-P energy: -10.831 tors. eta vs tors. theta energy: -27.426 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -250.736643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.736643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.604974 (E_RNA) where: Base-Base interactions energy: -176.595 where: short stacking energy: -79.470 Base-Backbone interact. energy: -0.007 local terms energy: -76.003147 where: bonds (distance) C4'-P energy: -16.418 bonds (distance) P-C4' energy: -15.309 flat angles C4'-P-C4' energy: -15.489 flat angles P-C4'-P energy: -3.860 tors. eta vs tors. theta energy: -24.926 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: 1, replica: 3 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -302.171522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.171522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.212551 (E_RNA) where: Base-Base interactions energy: -208.424 where: short stacking energy: -92.791 Base-Backbone interact. energy: -0.101 local terms energy: -93.687732 where: bonds (distance) C4'-P energy: -16.540 bonds (distance) P-C4' energy: -17.380 flat angles C4'-P-C4' energy: -20.293 flat angles P-C4'-P energy: -12.874 tors. eta vs tors. theta energy: -26.601 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -293.116501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.116501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.173650 (E_RNA) where: Base-Base interactions energy: -202.141 where: short stacking energy: -90.210 Base-Backbone interact. energy: -0.007 local terms energy: -91.025431 where: bonds (distance) C4'-P energy: -16.308 bonds (distance) P-C4' energy: -17.800 flat angles C4'-P-C4' energy: -20.236 flat angles P-C4'-P energy: -13.067 tors. eta vs tors. theta energy: -23.614 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: 2 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -299.942916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.942916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.061017 (E_RNA) where: Base-Base interactions energy: -209.643 where: short stacking energy: -91.520 Base-Backbone interact. energy: -0.296 local terms energy: -90.121758 where: bonds (distance) C4'-P energy: -14.454 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -21.645 flat angles P-C4'-P energy: -14.579 tors. eta vs tors. theta energy: -24.707 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: 1 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -287.597412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.597412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.180666 (E_RNA) where: Base-Base interactions energy: -195.286 where: short stacking energy: -88.008 Base-Backbone interact. energy: 1.299 local terms energy: -94.193254 where: bonds (distance) C4'-P energy: -15.833 bonds (distance) P-C4' energy: -16.078 flat angles C4'-P-C4' energy: -20.275 flat angles P-C4'-P energy: -14.832 tors. eta vs tors. theta energy: -27.176 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -286.260253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.260253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.447147 (E_RNA) where: Base-Base interactions energy: -193.155 where: short stacking energy: -79.367 Base-Backbone interact. energy: -0.097 local terms energy: -93.194734 where: bonds (distance) C4'-P energy: -18.942 bonds (distance) P-C4' energy: -16.980 flat angles C4'-P-C4' energy: -18.934 flat angles P-C4'-P energy: -13.300 tors. eta vs tors. theta energy: -25.039 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -277.100207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.100207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.135690 (E_RNA) where: Base-Base interactions energy: -195.069 where: short stacking energy: -86.440 Base-Backbone interact. energy: -0.110 local terms energy: -81.957260 where: bonds (distance) C4'-P energy: -18.067 bonds (distance) P-C4' energy: -15.201 flat angles C4'-P-C4' energy: -13.074 flat angles P-C4'-P energy: -11.144 tors. eta vs tors. theta energy: -24.470 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: 7, replica: 5 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -283.226705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.226705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.367246 (E_RNA) where: Base-Base interactions energy: -197.206 where: short stacking energy: -83.283 Base-Backbone interact. energy: -0.020 local terms energy: -86.141237 where: bonds (distance) C4'-P energy: -16.351 bonds (distance) P-C4' energy: -17.742 flat angles C4'-P-C4' energy: -17.443 flat angles P-C4'-P energy: -11.637 tors. eta vs tors. theta energy: -22.968 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -278.784821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.784821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.131859 (E_RNA) where: Base-Base interactions energy: -185.888 where: short stacking energy: -77.365 Base-Backbone interact. energy: -0.001 local terms energy: -93.242455 where: bonds (distance) C4'-P energy: -16.085 bonds (distance) P-C4' energy: -17.766 flat angles C4'-P-C4' energy: -21.218 flat angles P-C4'-P energy: -14.010 tors. eta vs tors. theta energy: -24.164 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -272.064032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.064032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.273308 (E_RNA) where: Base-Base interactions energy: -187.010 where: short stacking energy: -79.731 Base-Backbone interact. energy: 1.125 local terms energy: -86.388867 where: bonds (distance) C4'-P energy: -13.460 bonds (distance) P-C4' energy: -16.141 flat angles C4'-P-C4' energy: -17.699 flat angles P-C4'-P energy: -12.002 tors. eta vs tors. theta energy: -27.086 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -270.990858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.990858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.097243 (E_RNA) where: Base-Base interactions energy: -188.001 where: short stacking energy: -82.337 Base-Backbone interact. energy: -0.000 local terms energy: -83.096003 where: bonds (distance) C4'-P energy: -10.923 bonds (distance) P-C4' energy: -18.433 flat angles C4'-P-C4' energy: -17.957 flat angles P-C4'-P energy: -7.367 tors. eta vs tors. theta energy: -28.416 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: 1, replica: 3 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -306.526157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.526157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.694470 (E_RNA) where: Base-Base interactions energy: -211.340 where: short stacking energy: -92.348 Base-Backbone interact. energy: -0.855 local terms energy: -94.499701 where: bonds (distance) C4'-P energy: -17.873 bonds (distance) P-C4' energy: -15.118 flat angles C4'-P-C4' energy: -21.221 flat angles P-C4'-P energy: -11.316 tors. eta vs tors. theta energy: -28.971 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: 2 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -300.158162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.158162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.379686 (E_RNA) where: Base-Base interactions energy: -202.561 where: short stacking energy: -88.092 Base-Backbone interact. energy: -0.183 local terms energy: -97.635083 where: bonds (distance) C4'-P energy: -17.377 bonds (distance) P-C4' energy: -20.810 flat angles C4'-P-C4' energy: -18.449 flat angles P-C4'-P energy: -12.294 tors. eta vs tors. theta energy: -28.704 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -294.971703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.971703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.971703 (E_RNA) where: Base-Base interactions energy: -201.238 where: short stacking energy: -82.132 Base-Backbone interact. energy: -0.000 local terms energy: -93.733701 where: bonds (distance) C4'-P energy: -18.738 bonds (distance) P-C4' energy: -14.828 flat angles C4'-P-C4' energy: -19.991 flat angles P-C4'-P energy: -13.636 tors. eta vs tors. theta energy: -26.541 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: 143 Temperature: 1.050000 Total energy: -288.100185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.100185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.219719 (E_RNA) where: Base-Base interactions energy: -193.275 where: short stacking energy: -79.950 Base-Backbone interact. energy: -0.594 local terms energy: -94.349884 where: bonds (distance) C4'-P energy: -20.854 bonds (distance) P-C4' energy: -17.290 flat angles C4'-P-C4' energy: -15.987 flat angles P-C4'-P energy: -13.617 tors. eta vs tors. theta energy: -26.602 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -286.887490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.887490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.550547 (E_RNA) where: Base-Base interactions energy: -193.503 where: short stacking energy: -89.000 Base-Backbone interact. energy: -0.094 local terms energy: -93.954350 where: bonds (distance) C4'-P energy: -20.072 bonds (distance) P-C4' energy: -15.626 flat angles C4'-P-C4' energy: -21.135 flat angles P-C4'-P energy: -9.600 tors. eta vs tors. theta energy: -27.521 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -289.758385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.758385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.862021 (E_RNA) where: Base-Base interactions energy: -198.002 where: short stacking energy: -83.816 Base-Backbone interact. energy: -0.002 local terms energy: -91.858164 where: bonds (distance) C4'-P energy: -14.602 bonds (distance) P-C4' energy: -19.254 flat angles C4'-P-C4' energy: -16.669 flat angles P-C4'-P energy: -14.886 tors. eta vs tors. theta energy: -26.447 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -278.817974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.817974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.453311 (E_RNA) where: Base-Base interactions energy: -190.242 where: short stacking energy: -79.511 Base-Backbone interact. energy: -0.065 local terms energy: -89.147059 where: bonds (distance) C4'-P energy: -17.046 bonds (distance) P-C4' energy: -19.633 flat angles C4'-P-C4' energy: -16.376 flat angles P-C4'-P energy: -14.109 tors. eta vs tors. theta energy: -21.983 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -275.018843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.018843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.137896 (E_RNA) where: Base-Base interactions energy: -195.383 where: short stacking energy: -80.457 Base-Backbone interact. energy: -0.001 local terms energy: -79.754145 where: bonds (distance) C4'-P energy: -12.818 bonds (distance) P-C4' energy: -16.579 flat angles C4'-P-C4' energy: -13.292 flat angles P-C4'-P energy: -9.646 tors. eta vs tors. theta energy: -27.420 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -261.402251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.402251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.776368 (E_RNA) where: Base-Base interactions energy: -179.011 where: short stacking energy: -74.893 Base-Backbone interact. energy: -0.308 local terms energy: -82.457673 where: bonds (distance) C4'-P energy: -15.820 bonds (distance) P-C4' energy: -16.689 flat angles C4'-P-C4' energy: -14.739 flat angles P-C4'-P energy: -9.673 tors. eta vs tors. theta energy: -25.537 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -265.964125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.964125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.233627 (E_RNA) where: Base-Base interactions energy: -186.688 where: short stacking energy: -76.564 Base-Backbone interact. energy: -0.085 local terms energy: -79.460607 where: bonds (distance) C4'-P energy: -12.368 bonds (distance) P-C4' energy: -16.713 flat angles C4'-P-C4' energy: -17.678 flat angles P-C4'-P energy: -8.462 tors. eta vs tors. theta energy: -24.240 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -300.734511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.734511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.767994 (E_RNA) where: Base-Base interactions energy: -206.453 where: short stacking energy: -87.710 Base-Backbone interact. energy: -0.041 local terms energy: -94.273207 where: bonds (distance) C4'-P energy: -19.496 bonds (distance) P-C4' energy: -15.843 flat angles C4'-P-C4' energy: -18.860 flat angles P-C4'-P energy: -14.548 tors. eta vs tors. theta energy: -25.526 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -299.252595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.252595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.252595 (E_RNA) where: Base-Base interactions energy: -216.091 where: short stacking energy: -95.671 Base-Backbone interact. energy: -0.271 local terms energy: -82.890193 where: bonds (distance) C4'-P energy: -16.727 bonds (distance) P-C4' energy: -10.254 flat angles C4'-P-C4' energy: -17.901 flat angles P-C4'-P energy: -10.221 tors. eta vs tors. theta energy: -27.787 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -300.661145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.661145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.841718 (E_RNA) where: Base-Base interactions energy: -206.487 where: short stacking energy: -84.188 Base-Backbone interact. energy: -0.871 local terms energy: -93.484283 where: bonds (distance) C4'-P energy: -16.651 bonds (distance) P-C4' energy: -18.181 flat angles C4'-P-C4' energy: -18.847 flat angles P-C4'-P energy: -12.856 tors. eta vs tors. theta energy: -26.949 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -290.671434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.671434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.902976 (E_RNA) where: Base-Base interactions energy: -205.087 where: short stacking energy: -89.857 Base-Backbone interact. energy: -0.242 local terms energy: -85.573812 where: bonds (distance) C4'-P energy: -18.688 bonds (distance) P-C4' energy: -15.906 flat angles C4'-P-C4' energy: -20.579 flat angles P-C4'-P energy: -6.599 tors. eta vs tors. theta energy: -23.801 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: 144 Temperature: 1.100000 Total energy: -281.684261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.684261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.805426 (E_RNA) where: Base-Base interactions energy: -202.613 where: short stacking energy: -84.396 Base-Backbone interact. energy: -0.069 local terms energy: -79.123965 where: bonds (distance) C4'-P energy: -9.670 bonds (distance) P-C4' energy: -16.882 flat angles C4'-P-C4' energy: -18.079 flat angles P-C4'-P energy: -8.777 tors. eta vs tors. theta energy: -25.715 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: 5 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -278.852753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.852753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.030678 (E_RNA) where: Base-Base interactions energy: -198.101 where: short stacking energy: -85.847 Base-Backbone interact. energy: -0.096 local terms energy: -80.833784 where: bonds (distance) C4'-P energy: -18.635 bonds (distance) P-C4' energy: -14.296 flat angles C4'-P-C4' energy: -15.378 flat angles P-C4'-P energy: -7.234 tors. eta vs tors. theta energy: -25.290 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: 8 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -271.945413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.945413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.121600 (E_RNA) where: Base-Base interactions energy: -188.929 where: short stacking energy: -77.223 Base-Backbone interact. energy: -0.706 local terms energy: -82.486553 where: bonds (distance) C4'-P energy: -13.580 bonds (distance) P-C4' energy: -9.597 flat angles C4'-P-C4' energy: -18.228 flat angles P-C4'-P energy: -14.955 tors. eta vs tors. theta energy: -26.127 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -278.841599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.841599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.976446 (E_RNA) where: Base-Base interactions energy: -192.195 where: short stacking energy: -77.431 Base-Backbone interact. energy: -0.312 local terms energy: -86.469221 where: bonds (distance) C4'-P energy: -15.356 bonds (distance) P-C4' energy: -17.302 flat angles C4'-P-C4' energy: -17.374 flat angles P-C4'-P energy: -14.616 tors. eta vs tors. theta energy: -21.822 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -267.212711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.212711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.375096 (E_RNA) where: Base-Base interactions energy: -188.486 where: short stacking energy: -84.958 Base-Backbone interact. energy: -0.048 local terms energy: -78.841032 where: bonds (distance) C4'-P energy: -12.420 bonds (distance) P-C4' energy: -16.765 flat angles C4'-P-C4' energy: -15.068 flat angles P-C4'-P energy: -10.587 tors. eta vs tors. theta energy: -24.001 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -275.402296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.402296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.683970 (E_RNA) where: Base-Base interactions energy: -188.461 where: short stacking energy: -79.437 Base-Backbone interact. energy: -0.056 local terms energy: -87.167660 where: bonds (distance) C4'-P energy: -15.513 bonds (distance) P-C4' energy: -17.290 flat angles C4'-P-C4' energy: -18.967 flat angles P-C4'-P energy: -11.310 tors. eta vs tors. theta energy: -24.087 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: 3 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -300.204339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.204339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.459521 (E_RNA) where: Base-Base interactions energy: -207.866 where: short stacking energy: -91.154 Base-Backbone interact. energy: -0.313 local terms energy: -92.280312 where: bonds (distance) C4'-P energy: -15.443 bonds (distance) P-C4' energy: -18.981 flat angles C4'-P-C4' energy: -17.160 flat angles P-C4'-P energy: -13.270 tors. eta vs tors. theta energy: -27.426 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -298.211262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.211262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.484992 (E_RNA) where: Base-Base interactions energy: -202.496 where: short stacking energy: -86.909 Base-Backbone interact. energy: -0.001 local terms energy: -95.988214 where: bonds (distance) C4'-P energy: -17.655 bonds (distance) P-C4' energy: -20.594 flat angles C4'-P-C4' energy: -21.600 flat angles P-C4'-P energy: -9.758 tors. eta vs tors. theta energy: -26.381 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -295.334355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.334355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.482025 (E_RNA) where: Base-Base interactions energy: -203.105 where: short stacking energy: -89.330 Base-Backbone interact. energy: -0.060 local terms energy: -92.316854 where: bonds (distance) C4'-P energy: -15.731 bonds (distance) P-C4' energy: -19.812 flat angles C4'-P-C4' energy: -19.752 flat angles P-C4'-P energy: -9.988 tors. eta vs tors. theta energy: -27.035 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: 145 Temperature: 1.050000 Total energy: -291.662390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.662390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.688978 (E_RNA) where: Base-Base interactions energy: -202.012 where: short stacking energy: -83.542 Base-Backbone interact. energy: -0.005 local terms energy: -89.671817 where: bonds (distance) C4'-P energy: -14.234 bonds (distance) P-C4' energy: -19.324 flat angles C4'-P-C4' energy: -19.764 flat angles P-C4'-P energy: -10.926 tors. eta vs tors. theta energy: -25.424 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: 5, replica: 10 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -288.755243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.755243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.766139 (E_RNA) where: Base-Base interactions energy: -203.531 where: short stacking energy: -87.390 Base-Backbone interact. energy: -0.000 local terms energy: -85.235315 where: bonds (distance) C4'-P energy: -15.890 bonds (distance) P-C4' energy: -16.368 flat angles C4'-P-C4' energy: -20.327 flat angles P-C4'-P energy: -5.706 tors. eta vs tors. theta energy: -26.945 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: 6, replica: 8 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -281.288063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.288063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.603100 (E_RNA) where: Base-Base interactions energy: -193.878 where: short stacking energy: -80.703 Base-Backbone interact. energy: -0.436 local terms energy: -87.290006 where: bonds (distance) C4'-P energy: -12.815 bonds (distance) P-C4' energy: -17.546 flat angles C4'-P-C4' energy: -21.113 flat angles P-C4'-P energy: -11.040 tors. eta vs tors. theta energy: -24.775 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: 5 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -277.756733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.756733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.012750 (E_RNA) where: Base-Base interactions energy: -189.227 where: short stacking energy: -84.632 Base-Backbone interact. energy: -0.032 local terms energy: -88.754157 where: bonds (distance) C4'-P energy: -16.457 bonds (distance) P-C4' energy: -19.897 flat angles C4'-P-C4' energy: -17.436 flat angles P-C4'-P energy: -7.253 tors. eta vs tors. theta energy: -27.712 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -272.067698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.067698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.280499 (E_RNA) where: Base-Base interactions energy: -186.794 where: short stacking energy: -76.942 Base-Backbone interact. energy: -0.105 local terms energy: -85.380799 where: bonds (distance) C4'-P energy: -16.565 bonds (distance) P-C4' energy: -11.644 flat angles C4'-P-C4' energy: -18.731 flat angles P-C4'-P energy: -14.702 tors. eta vs tors. theta energy: -23.738 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -264.247165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.247165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.286081 (E_RNA) where: Base-Base interactions energy: -187.158 where: short stacking energy: -78.907 Base-Backbone interact. energy: 1.398 local terms energy: -78.525852 where: bonds (distance) C4'-P energy: -12.939 bonds (distance) P-C4' energy: -15.680 flat angles C4'-P-C4' energy: -16.769 flat angles P-C4'-P energy: -8.954 tors. eta vs tors. theta energy: -24.183 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: 10, replica: 4 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -278.642783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.642783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.132812 (E_RNA) where: Base-Base interactions energy: -190.788 where: short stacking energy: -86.278 Base-Backbone interact. energy: -0.290 local terms energy: -88.054950 where: bonds (distance) C4'-P energy: -12.483 bonds (distance) P-C4' energy: -16.195 flat angles C4'-P-C4' energy: -19.541 flat angles P-C4'-P energy: -12.007 tors. eta vs tors. theta energy: -27.828 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: 9 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -305.617137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.617137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.617731 (E_RNA) where: Base-Base interactions energy: -203.867 where: short stacking energy: -87.178 Base-Backbone interact. energy: -0.102 local terms energy: -101.648957 where: bonds (distance) C4'-P energy: -20.635 bonds (distance) P-C4' energy: -18.719 flat angles C4'-P-C4' energy: -20.221 flat angles P-C4'-P energy: -13.765 tors. eta vs tors. theta energy: -28.309 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -303.890196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.890196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.923651 (E_RNA) where: Base-Base interactions energy: -211.419 where: short stacking energy: -90.879 Base-Backbone interact. energy: -0.001 local terms energy: -92.503037 where: bonds (distance) C4'-P energy: -15.534 bonds (distance) P-C4' energy: -20.222 flat angles C4'-P-C4' energy: -16.734 flat angles P-C4'-P energy: -13.469 tors. eta vs tors. theta energy: -26.544 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -294.785677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.785677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.785677 (E_RNA) where: Base-Base interactions energy: -204.532 where: short stacking energy: -84.761 Base-Backbone interact. energy: -0.010 local terms energy: -90.243251 where: bonds (distance) C4'-P energy: -18.656 bonds (distance) P-C4' energy: -16.956 flat angles C4'-P-C4' energy: -19.364 flat angles P-C4'-P energy: -10.428 tors. eta vs tors. theta energy: -24.839 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: 2 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -290.052277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.052277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.411940 (E_RNA) where: Base-Base interactions energy: -200.127 where: short stacking energy: -86.793 Base-Backbone interact. energy: -0.094 local terms energy: -90.191639 where: bonds (distance) C4'-P energy: -15.672 bonds (distance) P-C4' energy: -16.659 flat angles C4'-P-C4' energy: -16.482 flat angles P-C4'-P energy: -13.395 tors. eta vs tors. theta energy: -27.984 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: 10 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -283.789835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.789835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.826312 (E_RNA) where: Base-Base interactions energy: -195.795 where: short stacking energy: -80.715 Base-Backbone interact. energy: -0.008 local terms energy: -88.023213 where: bonds (distance) C4'-P energy: -17.533 bonds (distance) P-C4' energy: -14.310 flat angles C4'-P-C4' energy: -17.793 flat angles P-C4'-P energy: -13.438 tors. eta vs tors. theta energy: -24.950 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: 6, replica: 8 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -285.769249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.769249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.975076 (E_RNA) where: Base-Base interactions energy: -193.527 where: short stacking energy: -79.298 Base-Backbone interact. energy: -0.876 local terms energy: -91.571818 where: bonds (distance) C4'-P energy: -16.706 bonds (distance) P-C4' energy: -16.184 flat angles C4'-P-C4' energy: -20.588 flat angles P-C4'-P energy: -12.993 tors. eta vs tors. theta energy: -25.100 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -273.357276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.357276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.650731 (E_RNA) where: Base-Base interactions energy: -181.708 where: short stacking energy: -76.216 Base-Backbone interact. energy: -0.002 local terms energy: -91.940738 where: bonds (distance) C4'-P energy: -15.303 bonds (distance) P-C4' energy: -16.930 flat angles C4'-P-C4' energy: -20.037 flat angles P-C4'-P energy: -14.107 tors. eta vs tors. theta energy: -25.565 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -275.171479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.171479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.400935 (E_RNA) where: Base-Base interactions energy: -189.108 where: short stacking energy: -82.108 Base-Backbone interact. energy: -0.093 local terms energy: -86.199582 where: bonds (distance) C4'-P energy: -10.906 bonds (distance) P-C4' energy: -15.089 flat angles C4'-P-C4' energy: -18.873 flat angles P-C4'-P energy: -15.233 tors. eta vs tors. theta energy: -26.099 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -278.201082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.201082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.292978 (E_RNA) where: Base-Base interactions energy: -191.994 where: short stacking energy: -78.010 Base-Backbone interact. energy: -0.002 local terms energy: -86.297743 where: bonds (distance) C4'-P energy: -13.211 bonds (distance) P-C4' energy: -14.833 flat angles C4'-P-C4' energy: -18.487 flat angles P-C4'-P energy: -13.093 tors. eta vs tors. theta energy: -26.673 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: 10, replica: 6 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -267.238973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.238973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.769023 (E_RNA) where: Base-Base interactions energy: -190.962 where: short stacking energy: -80.095 Base-Backbone interact. energy: -0.061 local terms energy: -76.745760 where: bonds (distance) C4'-P energy: -9.255 bonds (distance) P-C4' energy: -13.781 flat angles C4'-P-C4' energy: -19.428 flat angles P-C4'-P energy: -10.860 tors. eta vs tors. theta energy: -23.422 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -300.912537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.912537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.078297 (E_RNA) where: Base-Base interactions energy: -210.367 where: short stacking energy: -91.810 Base-Backbone interact. energy: -0.250 local terms energy: -90.460979 where: bonds (distance) C4'-P energy: -15.708 bonds (distance) P-C4' energy: -19.288 flat angles C4'-P-C4' energy: -15.442 flat angles P-C4'-P energy: -11.080 tors. eta vs tors. theta energy: -28.943 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -302.897268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.897268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.091868 (E_RNA) where: Base-Base interactions energy: -213.176 where: short stacking energy: -95.798 Base-Backbone interact. energy: -0.006 local terms energy: -89.910121 where: bonds (distance) C4'-P energy: -13.546 bonds (distance) P-C4' energy: -18.403 flat angles C4'-P-C4' energy: -17.849 flat angles P-C4'-P energy: -10.829 tors. eta vs tors. theta energy: -29.283 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -294.141678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.141678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.315839 (E_RNA) where: Base-Base interactions energy: -208.219 where: short stacking energy: -90.269 Base-Backbone interact. energy: -0.002 local terms energy: -86.095607 where: bonds (distance) C4'-P energy: -20.502 bonds (distance) P-C4' energy: -15.367 flat angles C4'-P-C4' energy: -16.051 flat angles P-C4'-P energy: -7.690 tors. eta vs tors. theta energy: -26.487 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -283.948191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.948191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.061332 (E_RNA) where: Base-Base interactions energy: -200.878 where: short stacking energy: -81.649 Base-Backbone interact. energy: -0.047 local terms energy: -83.137024 where: bonds (distance) C4'-P energy: -15.451 bonds (distance) P-C4' energy: -14.382 flat angles C4'-P-C4' energy: -16.046 flat angles P-C4'-P energy: -12.072 tors. eta vs tors. theta energy: -25.186 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: 147 Temperature: 1.100000 Total energy: -287.051015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.051015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.103228 (E_RNA) where: Base-Base interactions energy: -200.163 where: short stacking energy: -87.714 Base-Backbone interact. energy: -0.009 local terms energy: -86.931768 where: bonds (distance) C4'-P energy: -14.569 bonds (distance) P-C4' energy: -15.438 flat angles C4'-P-C4' energy: -19.562 flat angles P-C4'-P energy: -11.718 tors. eta vs tors. theta energy: -25.645 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -281.654651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.654651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.726963 (E_RNA) where: Base-Base interactions energy: -189.080 where: short stacking energy: -72.993 Base-Backbone interact. energy: -0.065 local terms energy: -92.581630 where: bonds (distance) C4'-P energy: -13.265 bonds (distance) P-C4' energy: -21.772 flat angles C4'-P-C4' energy: -19.531 flat angles P-C4'-P energy: -11.357 tors. eta vs tors. theta energy: -26.657 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: 8 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -279.011300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.011300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.346430 (E_RNA) where: Base-Base interactions energy: -193.953 where: short stacking energy: -86.492 Base-Backbone interact. energy: -0.114 local terms energy: -85.279150 where: bonds (distance) C4'-P energy: -13.194 bonds (distance) P-C4' energy: -17.371 flat angles C4'-P-C4' energy: -18.990 flat angles P-C4'-P energy: -8.113 tors. eta vs tors. theta energy: -27.611 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: 147 Temperature: 1.250000 Total energy: -270.363832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.363832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.452188 (E_RNA) where: Base-Base interactions energy: -180.833 where: short stacking energy: -70.579 Base-Backbone interact. energy: -0.001 local terms energy: -89.617920 where: bonds (distance) C4'-P energy: -19.099 bonds (distance) P-C4' energy: -14.218 flat angles C4'-P-C4' energy: -18.120 flat angles P-C4'-P energy: -13.076 tors. eta vs tors. theta energy: -25.105 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -268.627409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.627409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.006408 (E_RNA) where: Base-Base interactions energy: -185.927 where: short stacking energy: -86.366 Base-Backbone interact. energy: -0.188 local terms energy: -82.891386 where: bonds (distance) C4'-P energy: -12.466 bonds (distance) P-C4' energy: -18.515 flat angles C4'-P-C4' energy: -17.614 flat angles P-C4'-P energy: -9.127 tors. eta vs tors. theta energy: -25.169 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: 6 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -241.965585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.965585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.308276 (E_RNA) where: Base-Base interactions energy: -171.971 where: short stacking energy: -72.196 Base-Backbone interact. energy: -0.004 local terms energy: -70.333629 where: bonds (distance) C4'-P energy: -16.549 bonds (distance) P-C4' energy: -4.647 flat angles C4'-P-C4' energy: -18.480 flat angles P-C4'-P energy: -8.184 tors. eta vs tors. theta energy: -22.473 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -305.384098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.384098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.422066 (E_RNA) where: Base-Base interactions energy: -205.993 where: short stacking energy: -86.082 Base-Backbone interact. energy: -0.784 local terms energy: -98.645771 where: bonds (distance) C4'-P energy: -19.424 bonds (distance) P-C4' energy: -16.612 flat angles C4'-P-C4' energy: -20.460 flat angles P-C4'-P energy: -15.447 tors. eta vs tors. theta energy: -26.702 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: 9 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -299.127566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.127566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.263968 (E_RNA) where: Base-Base interactions energy: -201.925 where: short stacking energy: -88.642 Base-Backbone interact. energy: -0.001 local terms energy: -97.337047 where: bonds (distance) C4'-P energy: -19.657 bonds (distance) P-C4' energy: -18.741 flat angles C4'-P-C4' energy: -19.431 flat angles P-C4'-P energy: -11.746 tors. eta vs tors. theta energy: -27.762 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -297.089716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.089716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.241396 (E_RNA) where: Base-Base interactions energy: -201.613 where: short stacking energy: -94.625 Base-Backbone interact. energy: -0.041 local terms energy: -95.587338 where: bonds (distance) C4'-P energy: -18.369 bonds (distance) P-C4' energy: -19.142 flat angles C4'-P-C4' energy: -21.012 flat angles P-C4'-P energy: -7.384 tors. eta vs tors. theta energy: -29.680 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -286.593537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.593537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.838919 (E_RNA) where: Base-Base interactions energy: -193.982 where: short stacking energy: -86.252 Base-Backbone interact. energy: 0.283 local terms energy: -93.140232 where: bonds (distance) C4'-P energy: -15.715 bonds (distance) P-C4' energy: -19.685 flat angles C4'-P-C4' energy: -16.911 flat angles P-C4'-P energy: -16.788 tors. eta vs tors. theta energy: -24.042 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -289.503856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.503856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.923882 (E_RNA) where: Base-Base interactions energy: -196.121 where: short stacking energy: -86.398 Base-Backbone interact. energy: -0.003 local terms energy: -93.799585 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -17.110 flat angles C4'-P-C4' energy: -19.547 flat angles P-C4'-P energy: -10.860 tors. eta vs tors. theta energy: -26.493 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: 2 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -276.286346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.286346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.518983 (E_RNA) where: Base-Base interactions energy: -187.910 where: short stacking energy: -82.098 Base-Backbone interact. energy: -0.005 local terms energy: -88.603218 where: bonds (distance) C4'-P energy: -12.604 bonds (distance) P-C4' energy: -19.604 flat angles C4'-P-C4' energy: -20.659 flat angles P-C4'-P energy: -8.330 tors. eta vs tors. theta energy: -27.406 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: 148 Temperature: 1.200000 Total energy: -284.121050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.121050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.628258 (E_RNA) where: Base-Base interactions energy: -195.211 where: short stacking energy: -83.614 Base-Backbone interact. energy: -0.582 local terms energy: -88.835840 where: bonds (distance) C4'-P energy: -19.102 bonds (distance) P-C4' energy: -19.569 flat angles C4'-P-C4' energy: -14.595 flat angles P-C4'-P energy: -10.313 tors. eta vs tors. theta energy: -25.257 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: 8, replica: 8 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -274.898194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.898194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.971586 (E_RNA) where: Base-Base interactions energy: -191.540 where: short stacking energy: -81.316 Base-Backbone interact. energy: 0.731 local terms energy: -84.162294 where: bonds (distance) C4'-P energy: -14.070 bonds (distance) P-C4' energy: -11.480 flat angles C4'-P-C4' energy: -18.596 flat angles P-C4'-P energy: -14.470 tors. eta vs tors. theta energy: -25.547 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -269.141128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.141128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.299876 (E_RNA) where: Base-Base interactions energy: -190.802 where: short stacking energy: -82.229 Base-Backbone interact. energy: 0.508 local terms energy: -79.006312 where: bonds (distance) C4'-P energy: -12.012 bonds (distance) P-C4' energy: -11.057 flat angles C4'-P-C4' energy: -19.801 flat angles P-C4'-P energy: -10.764 tors. eta vs tors. theta energy: -25.372 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: 5 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -261.540181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.540181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.644717 (E_RNA) where: Base-Base interactions energy: -186.931 where: short stacking energy: -84.525 Base-Backbone interact. energy: -0.011 local terms energy: -74.702599 where: bonds (distance) C4'-P energy: -15.629 bonds (distance) P-C4' energy: -14.380 flat angles C4'-P-C4' energy: -13.571 flat angles P-C4'-P energy: -8.196 tors. eta vs tors. theta energy: -22.927 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: 1, replica: 1 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -307.145694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.145694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.228746 (E_RNA) where: Base-Base interactions energy: -206.839 where: short stacking energy: -89.183 Base-Backbone interact. energy: -0.001 local terms energy: -100.388515 where: bonds (distance) C4'-P energy: -20.245 bonds (distance) P-C4' energy: -17.229 flat angles C4'-P-C4' energy: -20.757 flat angles P-C4'-P energy: -14.579 tors. eta vs tors. theta energy: -27.579 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: 9 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -299.603020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.603020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.733954 (E_RNA) where: Base-Base interactions energy: -203.982 where: short stacking energy: -89.328 Base-Backbone interact. energy: -0.247 local terms energy: -95.504210 where: bonds (distance) C4'-P energy: -17.907 bonds (distance) P-C4' energy: -20.152 flat angles C4'-P-C4' energy: -18.598 flat angles P-C4'-P energy: -12.728 tors. eta vs tors. theta energy: -26.120 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: 3 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -294.175338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.175338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.590907 (E_RNA) where: Base-Base interactions energy: -204.737 where: short stacking energy: -89.518 Base-Backbone interact. energy: -0.363 local terms energy: -89.491186 where: bonds (distance) C4'-P energy: -9.871 bonds (distance) P-C4' energy: -19.964 flat angles C4'-P-C4' energy: -18.764 flat angles P-C4'-P energy: -13.472 tors. eta vs tors. theta energy: -27.420 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -292.569008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.569008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.959034 (E_RNA) where: Base-Base interactions energy: -202.777 where: short stacking energy: -87.147 Base-Backbone interact. energy: -0.007 local terms energy: -90.175294 where: bonds (distance) C4'-P energy: -9.619 bonds (distance) P-C4' energy: -18.054 flat angles C4'-P-C4' energy: -23.311 flat angles P-C4'-P energy: -11.138 tors. eta vs tors. theta energy: -28.054 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -280.707621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.707621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.871060 (E_RNA) where: Base-Base interactions energy: -194.900 where: short stacking energy: -78.305 Base-Backbone interact. energy: -0.079 local terms energy: -85.892132 where: bonds (distance) C4'-P energy: -18.461 bonds (distance) P-C4' energy: -19.069 flat angles C4'-P-C4' energy: -14.394 flat angles P-C4'-P energy: -9.953 tors. eta vs tors. theta energy: -24.015 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: 4 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -280.042463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.042463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.177151 (E_RNA) where: Base-Base interactions energy: -195.467 where: short stacking energy: -83.879 Base-Backbone interact. energy: -0.066 local terms energy: -84.644712 where: bonds (distance) C4'-P energy: -15.240 bonds (distance) P-C4' energy: -13.140 flat angles C4'-P-C4' energy: -15.525 flat angles P-C4'-P energy: -16.619 tors. eta vs tors. theta energy: -24.122 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: 2 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -278.866037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.866037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.381583 (E_RNA) where: Base-Base interactions energy: -197.311 where: short stacking energy: -83.703 Base-Backbone interact. energy: 0.192 local terms energy: -82.262598 where: bonds (distance) C4'-P energy: -16.369 bonds (distance) P-C4' energy: -10.468 flat angles C4'-P-C4' energy: -18.149 flat angles P-C4'-P energy: -12.516 tors. eta vs tors. theta energy: -24.760 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: 8 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -281.217974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.217974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.352823 (E_RNA) where: Base-Base interactions energy: -189.930 where: short stacking energy: -84.783 Base-Backbone interact. energy: -0.243 local terms energy: -91.180113 where: bonds (distance) C4'-P energy: -15.491 bonds (distance) P-C4' energy: -17.137 flat angles C4'-P-C4' energy: -18.717 flat angles P-C4'-P energy: -14.287 tors. eta vs tors. theta energy: -25.548 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -280.204087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.204087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.463884 (E_RNA) where: Base-Base interactions energy: -193.396 where: short stacking energy: -83.565 Base-Backbone interact. energy: -0.084 local terms energy: -86.983806 where: bonds (distance) C4'-P energy: -13.809 bonds (distance) P-C4' energy: -15.513 flat angles C4'-P-C4' energy: -17.189 flat angles P-C4'-P energy: -12.456 tors. eta vs tors. theta energy: -28.017 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -271.229204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.229204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.377481 (E_RNA) where: Base-Base interactions energy: -188.428 where: short stacking energy: -75.710 Base-Backbone interact. energy: -0.019 local terms energy: -82.930469 where: bonds (distance) C4'-P energy: -7.756 bonds (distance) P-C4' energy: -17.702 flat angles C4'-P-C4' energy: -20.601 flat angles P-C4'-P energy: -11.394 tors. eta vs tors. theta energy: -25.478 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: 1, replica: 9 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -307.705281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.705281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.832043 (E_RNA) where: Base-Base interactions energy: -217.012 where: short stacking energy: -94.448 Base-Backbone interact. energy: -0.001 local terms energy: -90.818511 where: bonds (distance) C4'-P energy: -13.878 bonds (distance) P-C4' energy: -17.323 flat angles C4'-P-C4' energy: -19.906 flat angles P-C4'-P energy: -10.000 tors. eta vs tors. theta energy: -29.711 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -298.243879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.243879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.358052 (E_RNA) where: Base-Base interactions energy: -204.727 where: short stacking energy: -85.027 Base-Backbone interact. energy: -0.124 local terms energy: -93.506769 where: bonds (distance) C4'-P energy: -19.368 bonds (distance) P-C4' energy: -13.530 flat angles C4'-P-C4' energy: -18.757 flat angles P-C4'-P energy: -16.488 tors. eta vs tors. theta energy: -25.364 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -292.741647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.741647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.911740 (E_RNA) where: Base-Base interactions energy: -205.191 where: short stacking energy: -88.680 Base-Backbone interact. energy: -0.548 local terms energy: -87.173027 where: bonds (distance) C4'-P energy: -18.428 bonds (distance) P-C4' energy: -12.384 flat angles C4'-P-C4' energy: -15.572 flat angles P-C4'-P energy: -12.159 tors. eta vs tors. theta energy: -28.630 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: 3 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -290.219605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.219605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.428503 (E_RNA) where: Base-Base interactions energy: -196.417 where: short stacking energy: -82.767 Base-Backbone interact. energy: 1.024 local terms energy: -95.035808 where: bonds (distance) C4'-P energy: -18.693 bonds (distance) P-C4' energy: -21.264 flat angles C4'-P-C4' energy: -18.136 flat angles P-C4'-P energy: -10.460 tors. eta vs tors. theta energy: -26.482 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -291.079773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.079773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.413899 (E_RNA) where: Base-Base interactions energy: -203.527 where: short stacking energy: -89.912 Base-Backbone interact. energy: -0.026 local terms energy: -87.860322 where: bonds (distance) C4'-P energy: -15.529 bonds (distance) P-C4' energy: -15.192 flat angles C4'-P-C4' energy: -20.264 flat angles P-C4'-P energy: -10.561 tors. eta vs tors. theta energy: -26.314 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: 7 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -286.962877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.962877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.113948 (E_RNA) where: Base-Base interactions energy: -199.449 where: short stacking energy: -86.511 Base-Backbone interact. energy: -0.062 local terms energy: -87.603155 where: bonds (distance) C4'-P energy: -18.535 bonds (distance) P-C4' energy: -15.339 flat angles C4'-P-C4' energy: -17.512 flat angles P-C4'-P energy: -11.486 tors. eta vs tors. theta energy: -24.730 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -279.565871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.565871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.723390 (E_RNA) where: Base-Base interactions energy: -195.524 where: short stacking energy: -84.372 Base-Backbone interact. energy: -0.098 local terms energy: -84.101485 where: bonds (distance) C4'-P energy: -15.403 bonds (distance) P-C4' energy: -14.916 flat angles C4'-P-C4' energy: -17.630 flat angles P-C4'-P energy: -8.617 tors. eta vs tors. theta energy: -27.537 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -267.259803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.259803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.330939 (E_RNA) where: Base-Base interactions energy: -190.879 where: short stacking energy: -77.866 Base-Backbone interact. energy: -0.018 local terms energy: -76.433911 where: bonds (distance) C4'-P energy: -7.310 bonds (distance) P-C4' energy: -17.233 flat angles C4'-P-C4' energy: -18.936 flat angles P-C4'-P energy: -8.926 tors. eta vs tors. theta energy: -24.029 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: 9, replica: 5 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -268.422561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.422561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.663453 (E_RNA) where: Base-Base interactions energy: -188.838 where: short stacking energy: -77.565 Base-Backbone interact. energy: -0.114 local terms energy: -79.711285 where: bonds (distance) C4'-P energy: -12.438 bonds (distance) P-C4' energy: -9.805 flat angles C4'-P-C4' energy: -21.448 flat angles P-C4'-P energy: -11.491 tors. eta vs tors. theta energy: -24.529 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -249.450084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.450084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.737192 (E_RNA) where: Base-Base interactions energy: -173.040 where: short stacking energy: -71.523 Base-Backbone interact. energy: -0.334 local terms energy: -76.363919 where: bonds (distance) C4'-P energy: -6.276 bonds (distance) P-C4' energy: -13.804 flat angles C4'-P-C4' energy: -18.576 flat angles P-C4'-P energy: -13.239 tors. eta vs tors. theta energy: -24.469 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: 9 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -302.489797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.489797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.648844 (E_RNA) where: Base-Base interactions energy: -208.166 where: short stacking energy: -92.257 Base-Backbone interact. energy: -0.542 local terms energy: -93.940701 where: bonds (distance) C4'-P energy: -15.013 bonds (distance) P-C4' energy: -18.495 flat angles C4'-P-C4' energy: -17.497 flat angles P-C4'-P energy: -16.578 tors. eta vs tors. theta energy: -26.358 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: 1 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -299.965274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.965274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.182618 (E_RNA) where: Base-Base interactions energy: -203.663 where: short stacking energy: -91.473 Base-Backbone interact. energy: -0.076 local terms energy: -96.443953 where: bonds (distance) C4'-P energy: -16.101 bonds (distance) P-C4' energy: -18.387 flat angles C4'-P-C4' energy: -20.429 flat angles P-C4'-P energy: -12.630 tors. eta vs tors. theta energy: -28.896 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -295.731820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.731820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.909312 (E_RNA) where: Base-Base interactions energy: -203.495 where: short stacking energy: -90.415 Base-Backbone interact. energy: -0.082 local terms energy: -92.332072 where: bonds (distance) C4'-P energy: -16.806 bonds (distance) P-C4' energy: -18.535 flat angles C4'-P-C4' energy: -17.960 flat angles P-C4'-P energy: -11.585 tors. eta vs tors. theta energy: -27.446 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: 4 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -292.395861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.395861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.416789 (E_RNA) where: Base-Base interactions energy: -201.123 where: short stacking energy: -84.732 Base-Backbone interact. energy: -0.086 local terms energy: -91.208090 where: bonds (distance) C4'-P energy: -16.801 bonds (distance) P-C4' energy: -14.030 flat angles C4'-P-C4' energy: -20.693 flat angles P-C4'-P energy: -11.049 tors. eta vs tors. theta energy: -28.635 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: 5, replica: 3 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -289.498781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.498781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.649807 (E_RNA) where: Base-Base interactions energy: -202.504 where: short stacking energy: -85.102 Base-Backbone interact. energy: -0.007 local terms energy: -87.138772 where: bonds (distance) C4'-P energy: -15.774 bonds (distance) P-C4' energy: -17.279 flat angles C4'-P-C4' energy: -17.724 flat angles P-C4'-P energy: -10.457 tors. eta vs tors. theta energy: -25.906 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -287.931296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.931296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.938140 (E_RNA) where: Base-Base interactions energy: -202.706 where: short stacking energy: -91.008 Base-Backbone interact. energy: -0.099 local terms energy: -85.132382 where: bonds (distance) C4'-P energy: -17.580 bonds (distance) P-C4' energy: -10.178 flat angles C4'-P-C4' energy: -20.158 flat angles P-C4'-P energy: -8.972 tors. eta vs tors. theta energy: -28.245 Dist. restrs. and SS energy: 0.007 (S_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: -275.279299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.279299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.508511 (E_RNA) where: Base-Base interactions energy: -188.672 where: short stacking energy: -77.604 Base-Backbone interact. energy: -0.008 local terms energy: -86.827780 where: bonds (distance) C4'-P energy: -16.142 bonds (distance) P-C4' energy: -20.476 flat angles C4'-P-C4' energy: -15.753 flat angles P-C4'-P energy: -7.649 tors. eta vs tors. theta energy: -26.808 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -272.777195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.777195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.901022 (E_RNA) where: Base-Base interactions energy: -197.335 where: short stacking energy: -83.341 Base-Backbone interact. energy: -0.045 local terms energy: -75.521265 where: bonds (distance) C4'-P energy: -12.726 bonds (distance) P-C4' energy: -18.129 flat angles C4'-P-C4' energy: -14.696 flat angles P-C4'-P energy: -6.600 tors. eta vs tors. theta energy: -23.370 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -271.352105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.352105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.924892 (E_RNA) where: Base-Base interactions energy: -186.436 where: short stacking energy: -78.016 Base-Backbone interact. energy: -0.048 local terms energy: -85.440623 where: bonds (distance) C4'-P energy: -16.533 bonds (distance) P-C4' energy: -15.732 flat angles C4'-P-C4' energy: -17.957 flat angles P-C4'-P energy: -9.169 tors. eta vs tors. theta energy: -26.050 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: 6 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -263.325064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.325064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.692696 (E_RNA) where: Base-Base interactions energy: -180.335 where: short stacking energy: -76.375 Base-Backbone interact. energy: -0.673 local terms energy: -82.684284 where: bonds (distance) C4'-P energy: -16.540 bonds (distance) P-C4' energy: -14.960 flat angles C4'-P-C4' energy: -16.182 flat angles P-C4'-P energy: -10.404 tors. eta vs tors. theta energy: -24.598 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -302.455361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.455361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.575354 (E_RNA) where: Base-Base interactions energy: -205.605 where: short stacking energy: -91.672 Base-Backbone interact. energy: -0.001 local terms energy: -96.969866 where: bonds (distance) C4'-P energy: -17.609 bonds (distance) P-C4' energy: -19.122 flat angles C4'-P-C4' energy: -19.939 flat angles P-C4'-P energy: -12.740 tors. eta vs tors. theta energy: -27.561 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -306.150034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.150034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.179627 (E_RNA) where: Base-Base interactions energy: -204.718 where: short stacking energy: -89.457 Base-Backbone interact. energy: -0.097 local terms energy: -101.364092 where: bonds (distance) C4'-P energy: -20.092 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -19.635 flat angles P-C4'-P energy: -12.980 tors. eta vs tors. theta energy: -28.042 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: 152 Temperature: 1.000000 Total energy: -298.482698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.482698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.669595 (E_RNA) where: Base-Base interactions energy: -201.844 where: short stacking energy: -87.382 Base-Backbone interact. energy: -0.607 local terms energy: -96.218536 where: bonds (distance) C4'-P energy: -15.364 bonds (distance) P-C4' energy: -20.373 flat angles C4'-P-C4' energy: -21.754 flat angles P-C4'-P energy: -11.233 tors. eta vs tors. theta energy: -27.495 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: 152 Temperature: 1.050000 Total energy: -287.043092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.043092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.062638 (E_RNA) where: Base-Base interactions energy: -200.806 where: short stacking energy: -86.421 Base-Backbone interact. energy: -0.003 local terms energy: -86.253439 where: bonds (distance) C4'-P energy: -19.222 bonds (distance) P-C4' energy: -11.444 flat angles C4'-P-C4' energy: -18.864 flat angles P-C4'-P energy: -9.905 tors. eta vs tors. theta energy: -26.818 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: 5, replica: 7 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -283.555423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.555423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.852092 (E_RNA) where: Base-Base interactions energy: -197.746 where: short stacking energy: -87.286 Base-Backbone interact. energy: -0.005 local terms energy: -86.101006 where: bonds (distance) C4'-P energy: -15.907 bonds (distance) P-C4' energy: -18.925 flat angles C4'-P-C4' energy: -16.273 flat angles P-C4'-P energy: -8.555 tors. eta vs tors. theta energy: -26.441 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -278.383028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.383028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.405183 (E_RNA) where: Base-Base interactions energy: -189.513 where: short stacking energy: -81.416 Base-Backbone interact. energy: -0.398 local terms energy: -88.494471 where: bonds (distance) C4'-P energy: -15.787 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -13.547 flat angles P-C4'-P energy: -9.792 tors. eta vs tors. theta energy: -27.821 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: 7, replica: 2 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -279.583964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.583964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.836784 (E_RNA) where: Base-Base interactions energy: -201.536 where: short stacking energy: -89.252 Base-Backbone interact. energy: -0.040 local terms energy: -78.260890 where: bonds (distance) C4'-P energy: -12.643 bonds (distance) P-C4' energy: -14.632 flat angles C4'-P-C4' energy: -17.244 flat angles P-C4'-P energy: -9.441 tors. eta vs tors. theta energy: -24.300 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: 8 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -273.136956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.136956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.218120 (E_RNA) where: Base-Base interactions energy: -188.977 where: short stacking energy: -80.254 Base-Backbone interact. energy: -0.090 local terms energy: -84.150578 where: bonds (distance) C4'-P energy: -13.903 bonds (distance) P-C4' energy: -16.849 flat angles C4'-P-C4' energy: -18.805 flat angles P-C4'-P energy: -8.597 tors. eta vs tors. theta energy: -25.997 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: 6 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -274.773405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.773405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.972534 (E_RNA) where: Base-Base interactions energy: -191.497 where: short stacking energy: -87.959 Base-Backbone interact. energy: -0.028 local terms energy: -83.446753 where: bonds (distance) C4'-P energy: -16.693 bonds (distance) P-C4' energy: -14.340 flat angles C4'-P-C4' energy: -15.951 flat angles P-C4'-P energy: -11.335 tors. eta vs tors. theta energy: -25.128 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: 10, replica: 5 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -265.472901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.472901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.118568 (E_RNA) where: Base-Base interactions energy: -180.061 where: short stacking energy: -73.365 Base-Backbone interact. energy: -0.112 local terms energy: -85.945913 where: bonds (distance) C4'-P energy: -17.406 bonds (distance) P-C4' energy: -11.610 flat angles C4'-P-C4' energy: -17.833 flat angles P-C4'-P energy: -15.348 tors. eta vs tors. theta energy: -23.749 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -299.771472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.771472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.836510 (E_RNA) where: Base-Base interactions energy: -206.151 where: short stacking energy: -88.711 Base-Backbone interact. energy: -0.094 local terms energy: -93.591917 where: bonds (distance) C4'-P energy: -16.333 bonds (distance) P-C4' energy: -16.836 flat angles C4'-P-C4' energy: -19.357 flat angles P-C4'-P energy: -12.704 tors. eta vs tors. theta energy: -28.362 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: 9 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -294.972601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.972601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.044431 (E_RNA) where: Base-Base interactions energy: -201.256 where: short stacking energy: -86.577 Base-Backbone interact. energy: -0.578 local terms energy: -93.210413 where: bonds (distance) C4'-P energy: -19.293 bonds (distance) P-C4' energy: -16.601 flat angles C4'-P-C4' energy: -20.931 flat angles P-C4'-P energy: -10.960 tors. eta vs tors. theta energy: -25.426 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -290.423453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.423453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.721452 (E_RNA) where: Base-Base interactions energy: -203.907 where: short stacking energy: -88.701 Base-Backbone interact. energy: -0.378 local terms energy: -86.436765 where: bonds (distance) C4'-P energy: -14.880 bonds (distance) P-C4' energy: -11.180 flat angles C4'-P-C4' energy: -19.569 flat angles P-C4'-P energy: -14.101 tors. eta vs tors. theta energy: -26.707 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: 7 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -296.388024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.388024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.536447 (E_RNA) where: Base-Base interactions energy: -205.525 where: short stacking energy: -90.508 Base-Backbone interact. energy: -0.002 local terms energy: -91.008908 where: bonds (distance) C4'-P energy: -16.338 bonds (distance) P-C4' energy: -17.939 flat angles C4'-P-C4' energy: -17.996 flat angles P-C4'-P energy: -13.240 tors. eta vs tors. theta energy: -25.497 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: 10 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -280.472020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.472020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.681619 (E_RNA) where: Base-Base interactions energy: -189.553 where: short stacking energy: -79.419 Base-Backbone interact. energy: -0.010 local terms energy: -91.118263 where: bonds (distance) C4'-P energy: -14.880 bonds (distance) P-C4' energy: -18.728 flat angles C4'-P-C4' energy: -19.895 flat angles P-C4'-P energy: -13.391 tors. eta vs tors. theta energy: -24.224 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: 2 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -281.197751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.197751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.387518 (E_RNA) where: Base-Base interactions energy: -193.981 where: short stacking energy: -81.644 Base-Backbone interact. energy: -0.741 local terms energy: -86.665204 where: bonds (distance) C4'-P energy: -17.950 bonds (distance) P-C4' energy: -17.297 flat angles C4'-P-C4' energy: -15.993 flat angles P-C4'-P energy: -11.595 tors. eta vs tors. theta energy: -23.831 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -282.348871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.348871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.378297 (E_RNA) where: Base-Base interactions energy: -198.338 where: short stacking energy: -83.085 Base-Backbone interact. energy: -0.005 local terms energy: -84.034372 where: bonds (distance) C4'-P energy: -11.979 bonds (distance) P-C4' energy: -17.839 flat angles C4'-P-C4' energy: -19.996 flat angles P-C4'-P energy: -7.647 tors. eta vs tors. theta energy: -26.573 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: 8, replica: 8 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -269.885826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.885826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.364632 (E_RNA) where: Base-Base interactions energy: -186.310 where: short stacking energy: -78.460 Base-Backbone interact. energy: -0.008 local terms energy: -84.046098 where: bonds (distance) C4'-P energy: -13.380 bonds (distance) P-C4' energy: -16.001 flat angles C4'-P-C4' energy: -18.288 flat angles P-C4'-P energy: -12.487 tors. eta vs tors. theta energy: -23.890 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: 6 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -266.179130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.179130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.527935 (E_RNA) where: Base-Base interactions energy: -179.192 where: short stacking energy: -67.792 Base-Backbone interact. energy: -0.012 local terms energy: -87.324268 where: bonds (distance) C4'-P energy: -17.369 bonds (distance) P-C4' energy: -17.694 flat angles C4'-P-C4' energy: -17.481 flat angles P-C4'-P energy: -11.971 tors. eta vs tors. theta energy: -22.809 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: 153 Temperature: 1.350000 Total energy: -252.260455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.260455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.341193 (E_RNA) where: Base-Base interactions energy: -172.698 where: short stacking energy: -72.997 Base-Backbone interact. energy: -0.003 local terms energy: -79.640123 where: bonds (distance) C4'-P energy: -16.023 bonds (distance) P-C4' energy: -14.422 flat angles C4'-P-C4' energy: -19.517 flat angles P-C4'-P energy: -7.553 tors. eta vs tors. theta energy: -22.126 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -305.134396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.134396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.187920 (E_RNA) where: Base-Base interactions energy: -210.069 where: short stacking energy: -90.286 Base-Backbone interact. energy: -0.684 local terms energy: -94.434732 where: bonds (distance) C4'-P energy: -10.840 bonds (distance) P-C4' energy: -20.005 flat angles C4'-P-C4' energy: -21.225 flat angles P-C4'-P energy: -14.410 tors. eta vs tors. theta energy: -27.955 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -296.361035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.361035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.607824 (E_RNA) where: Base-Base interactions energy: -205.900 where: short stacking energy: -90.037 Base-Backbone interact. energy: -0.003 local terms energy: -90.704299 where: bonds (distance) C4'-P energy: -16.589 bonds (distance) P-C4' energy: -18.702 flat angles C4'-P-C4' energy: -17.885 flat angles P-C4'-P energy: -12.181 tors. eta vs tors. theta energy: -25.347 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -297.595077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.595077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.722665 (E_RNA) where: Base-Base interactions energy: -205.475 where: short stacking energy: -93.735 Base-Backbone interact. energy: -0.001 local terms energy: -92.246317 where: bonds (distance) C4'-P energy: -15.012 bonds (distance) P-C4' energy: -18.886 flat angles C4'-P-C4' energy: -21.176 flat angles P-C4'-P energy: -13.117 tors. eta vs tors. theta energy: -24.056 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -297.892076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.892076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.150245 (E_RNA) where: Base-Base interactions energy: -202.451 where: short stacking energy: -86.112 Base-Backbone interact. energy: -0.284 local terms energy: -95.414514 where: bonds (distance) C4'-P energy: -18.180 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -17.514 flat angles P-C4'-P energy: -11.470 tors. eta vs tors. theta energy: -27.792 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -291.413253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.413253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.487155 (E_RNA) where: Base-Base interactions energy: -198.667 where: short stacking energy: -88.311 Base-Backbone interact. energy: -0.001 local terms energy: -92.820041 where: bonds (distance) C4'-P energy: -14.595 bonds (distance) P-C4' energy: -16.969 flat angles C4'-P-C4' energy: -22.287 flat angles P-C4'-P energy: -12.434 tors. eta vs tors. theta energy: -26.535 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -286.947258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.947258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.220202 (E_RNA) where: Base-Base interactions energy: -198.530 where: short stacking energy: -82.977 Base-Backbone interact. energy: -0.303 local terms energy: -88.387825 where: bonds (distance) C4'-P energy: -16.965 bonds (distance) P-C4' energy: -14.819 flat angles C4'-P-C4' energy: -18.562 flat angles P-C4'-P energy: -10.585 tors. eta vs tors. theta energy: -27.457 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: 8 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -269.735372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.735372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.882141 (E_RNA) where: Base-Base interactions energy: -192.135 where: short stacking energy: -81.154 Base-Backbone interact. energy: -0.342 local terms energy: -77.405242 where: bonds (distance) C4'-P energy: -12.583 bonds (distance) P-C4' energy: -10.032 flat angles C4'-P-C4' energy: -18.431 flat angles P-C4'-P energy: -10.059 tors. eta vs tors. theta energy: -26.301 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -270.384528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.384528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.525143 (E_RNA) where: Base-Base interactions energy: -188.852 where: short stacking energy: -78.287 Base-Backbone interact. energy: -0.231 local terms energy: -81.441815 where: bonds (distance) C4'-P energy: -14.723 bonds (distance) P-C4' energy: -11.600 flat angles C4'-P-C4' energy: -18.728 flat angles P-C4'-P energy: -10.730 tors. eta vs tors. theta energy: -25.662 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: 6 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -266.696913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.696913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.920427 (E_RNA) where: Base-Base interactions energy: -180.255 where: short stacking energy: -76.842 Base-Backbone interact. energy: -0.004 local terms energy: -86.661278 where: bonds (distance) C4'-P energy: -17.597 bonds (distance) P-C4' energy: -16.593 flat angles C4'-P-C4' energy: -19.778 flat angles P-C4'-P energy: -11.894 tors. eta vs tors. theta energy: -20.800 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -240.485041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.485041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.318907 (E_RNA) where: Base-Base interactions energy: -166.871 where: short stacking energy: -76.664 Base-Backbone interact. energy: -0.008 local terms energy: -74.440538 where: bonds (distance) C4'-P energy: -11.685 bonds (distance) P-C4' energy: -17.760 flat angles C4'-P-C4' energy: -12.594 flat angles P-C4'-P energy: -7.762 tors. eta vs tors. theta energy: -24.640 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: 1, replica: 1 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -302.597035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.597035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.702401 (E_RNA) where: Base-Base interactions energy: -207.809 where: short stacking energy: -86.859 Base-Backbone interact. energy: -0.162 local terms energy: -94.731916 where: bonds (distance) C4'-P energy: -19.185 bonds (distance) P-C4' energy: -17.907 flat angles C4'-P-C4' energy: -18.946 flat angles P-C4'-P energy: -13.525 tors. eta vs tors. theta energy: -25.169 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -297.453313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.453313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.454541 (E_RNA) where: Base-Base interactions energy: -207.031 where: short stacking energy: -91.464 Base-Backbone interact. energy: -0.005 local terms energy: -90.418977 where: bonds (distance) C4'-P energy: -17.874 bonds (distance) P-C4' energy: -18.907 flat angles C4'-P-C4' energy: -16.819 flat angles P-C4'-P energy: -8.807 tors. eta vs tors. theta energy: -28.012 Dist. restrs. and SS energy: 0.001 (S_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: 155 Temperature: 1.000000 Total energy: -295.666646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.666646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.795350 (E_RNA) where: Base-Base interactions energy: -200.119 where: short stacking energy: -83.920 Base-Backbone interact. energy: -0.053 local terms energy: -95.624121 where: bonds (distance) C4'-P energy: -19.468 bonds (distance) P-C4' energy: -16.202 flat angles C4'-P-C4' energy: -21.303 flat angles P-C4'-P energy: -12.302 tors. eta vs tors. theta energy: -26.350 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: 155 Temperature: 1.050000 Total energy: -293.888163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.888163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.889956 (E_RNA) where: Base-Base interactions energy: -211.135 where: short stacking energy: -92.149 Base-Backbone interact. energy: -0.131 local terms energy: -82.623773 where: bonds (distance) C4'-P energy: -11.010 bonds (distance) P-C4' energy: -18.609 flat angles C4'-P-C4' energy: -19.007 flat angles P-C4'-P energy: -6.629 tors. eta vs tors. theta energy: -27.369 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -287.483515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.483515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.626900 (E_RNA) where: Base-Base interactions energy: -199.028 where: short stacking energy: -84.467 Base-Backbone interact. energy: -0.126 local terms energy: -88.473486 where: bonds (distance) C4'-P energy: -19.985 bonds (distance) P-C4' energy: -16.108 flat angles C4'-P-C4' energy: -18.322 flat angles P-C4'-P energy: -9.739 tors. eta vs tors. theta energy: -24.319 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: 2 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -285.983959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.983959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.258465 (E_RNA) where: Base-Base interactions energy: -199.179 where: short stacking energy: -78.762 Base-Backbone interact. energy: -0.091 local terms energy: -86.988477 where: bonds (distance) C4'-P energy: -18.117 bonds (distance) P-C4' energy: -13.749 flat angles C4'-P-C4' energy: -17.270 flat angles P-C4'-P energy: -12.872 tors. eta vs tors. theta energy: -24.981 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -254.804683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.804683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.205699 (E_RNA) where: Base-Base interactions energy: -170.311 where: short stacking energy: -71.789 Base-Backbone interact. energy: 0.912 local terms energy: -85.806937 where: bonds (distance) C4'-P energy: -21.516 bonds (distance) P-C4' energy: -16.861 flat angles C4'-P-C4' energy: -18.731 flat angles P-C4'-P energy: -8.923 tors. eta vs tors. theta energy: -19.776 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -271.826360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.826360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.175853 (E_RNA) where: Base-Base interactions energy: -193.724 where: short stacking energy: -80.287 Base-Backbone interact. energy: -0.004 local terms energy: -78.448059 where: bonds (distance) C4'-P energy: -8.911 bonds (distance) P-C4' energy: -17.901 flat angles C4'-P-C4' energy: -14.305 flat angles P-C4'-P energy: -11.073 tors. eta vs tors. theta energy: -26.258 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -263.431817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.431817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.471587 (E_RNA) where: Base-Base interactions energy: -188.439 where: short stacking energy: -79.133 Base-Backbone interact. energy: 0.139 local terms energy: -75.171823 where: bonds (distance) C4'-P energy: -13.130 bonds (distance) P-C4' energy: -14.262 flat angles C4'-P-C4' energy: -12.030 flat angles P-C4'-P energy: -10.199 tors. eta vs tors. theta energy: -25.551 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: 10, replica: 5 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -231.893175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.893175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.255213 (E_RNA) where: Base-Base interactions energy: -162.670 where: short stacking energy: -62.887 Base-Backbone interact. energy: -0.095 local terms energy: -69.489940 where: bonds (distance) C4'-P energy: -15.506 bonds (distance) P-C4' energy: -15.880 flat angles C4'-P-C4' energy: -13.901 flat angles P-C4'-P energy: -9.101 tors. eta vs tors. theta energy: -15.102 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -304.948794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.948794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.075230 (E_RNA) where: Base-Base interactions energy: -207.962 where: short stacking energy: -91.564 Base-Backbone interact. energy: -0.746 local terms energy: -96.367601 where: bonds (distance) C4'-P energy: -18.056 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -17.464 flat angles P-C4'-P energy: -12.407 tors. eta vs tors. theta energy: -27.850 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -295.251758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.251758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.465500 (E_RNA) where: Base-Base interactions energy: -204.941 where: short stacking energy: -90.669 Base-Backbone interact. energy: -0.198 local terms energy: -90.327013 where: bonds (distance) C4'-P energy: -16.520 bonds (distance) P-C4' energy: -18.354 flat angles C4'-P-C4' energy: -18.310 flat angles P-C4'-P energy: -9.473 tors. eta vs tors. theta energy: -27.671 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: 9 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -295.055195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.055195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.482863 (E_RNA) where: Base-Base interactions energy: -198.205 where: short stacking energy: -89.620 Base-Backbone interact. energy: -0.608 local terms energy: -96.669207 where: bonds (distance) C4'-P energy: -16.098 bonds (distance) P-C4' energy: -15.011 flat angles C4'-P-C4' energy: -21.438 flat angles P-C4'-P energy: -14.733 tors. eta vs tors. theta energy: -29.389 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -288.626418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.626418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.998262 (E_RNA) where: Base-Base interactions energy: -198.510 where: short stacking energy: -88.157 Base-Backbone interact. energy: -0.001 local terms energy: -90.487286 where: bonds (distance) C4'-P energy: -14.296 bonds (distance) P-C4' energy: -16.163 flat angles C4'-P-C4' energy: -21.160 flat angles P-C4'-P energy: -12.886 tors. eta vs tors. theta energy: -25.983 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -286.869085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.869085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.034252 (E_RNA) where: Base-Base interactions energy: -195.443 where: short stacking energy: -82.942 Base-Backbone interact. energy: -0.024 local terms energy: -91.567644 where: bonds (distance) C4'-P energy: -20.519 bonds (distance) P-C4' energy: -16.258 flat angles C4'-P-C4' energy: -19.842 flat angles P-C4'-P energy: -11.677 tors. eta vs tors. theta energy: -23.271 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -279.566034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.566034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.621647 (E_RNA) where: Base-Base interactions energy: -193.792 where: short stacking energy: -82.076 Base-Backbone interact. energy: -0.014 local terms energy: -85.815728 where: bonds (distance) C4'-P energy: -12.547 bonds (distance) P-C4' energy: -16.371 flat angles C4'-P-C4' energy: -18.943 flat angles P-C4'-P energy: -10.723 tors. eta vs tors. theta energy: -27.231 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -276.819656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.819656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.240775 (E_RNA) where: Base-Base interactions energy: -187.856 where: short stacking energy: -79.242 Base-Backbone interact. energy: -0.660 local terms energy: -88.725058 where: bonds (distance) C4'-P energy: -14.982 bonds (distance) P-C4' energy: -13.535 flat angles C4'-P-C4' energy: -18.512 flat angles P-C4'-P energy: -16.300 tors. eta vs tors. theta energy: -25.396 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: 8 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -265.917947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.917947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.081608 (E_RNA) where: Base-Base interactions energy: -181.000 where: short stacking energy: -75.433 Base-Backbone interact. energy: -0.008 local terms energy: -85.073126 where: bonds (distance) C4'-P energy: -12.775 bonds (distance) P-C4' energy: -17.139 flat angles C4'-P-C4' energy: -20.548 flat angles P-C4'-P energy: -11.459 tors. eta vs tors. theta energy: -23.152 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: 156 Temperature: 1.300000 Total energy: -241.952394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.952394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.018605 (E_RNA) where: Base-Base interactions energy: -170.845 where: short stacking energy: -66.537 Base-Backbone interact. energy: -0.019 local terms energy: -71.154407 where: bonds (distance) C4'-P energy: -17.133 bonds (distance) P-C4' energy: -16.627 flat angles C4'-P-C4' energy: -11.883 flat angles P-C4'-P energy: -7.947 tors. eta vs tors. theta energy: -17.563 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: 10, replica: 6 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -261.099076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.099076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.258370 (E_RNA) where: Base-Base interactions energy: -182.830 where: short stacking energy: -77.286 Base-Backbone interact. energy: -0.049 local terms energy: -78.379029 where: bonds (distance) C4'-P energy: -12.140 bonds (distance) P-C4' energy: -14.530 flat angles C4'-P-C4' energy: -16.883 flat angles P-C4'-P energy: -12.947 tors. eta vs tors. theta energy: -21.880 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -305.567852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.567852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.651426 (E_RNA) where: Base-Base interactions energy: -206.941 where: short stacking energy: -87.722 Base-Backbone interact. energy: -0.646 local terms energy: -98.063884 where: bonds (distance) C4'-P energy: -17.732 bonds (distance) P-C4' energy: -17.859 flat angles C4'-P-C4' energy: -20.318 flat angles P-C4'-P energy: -15.481 tors. eta vs tors. theta energy: -26.674 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: 157 Temperature: 0.950000 Total energy: -298.890069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.890069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.989606 (E_RNA) where: Base-Base interactions energy: -206.757 where: short stacking energy: -88.325 Base-Backbone interact. energy: -0.003 local terms energy: -92.229339 where: bonds (distance) C4'-P energy: -15.307 bonds (distance) P-C4' energy: -17.033 flat angles C4'-P-C4' energy: -19.479 flat angles P-C4'-P energy: -13.005 tors. eta vs tors. theta energy: -27.406 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -298.863789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.863789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.962196 (E_RNA) where: Base-Base interactions energy: -202.514 where: short stacking energy: -91.386 Base-Backbone interact. energy: -0.094 local terms energy: -96.354665 where: bonds (distance) C4'-P energy: -18.134 bonds (distance) P-C4' energy: -18.464 flat angles C4'-P-C4' energy: -19.803 flat angles P-C4'-P energy: -11.452 tors. eta vs tors. theta energy: -28.502 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -283.731121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.731121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.860267 (E_RNA) where: Base-Base interactions energy: -190.976 where: short stacking energy: -76.181 Base-Backbone interact. energy: -0.478 local terms energy: -92.406185 where: bonds (distance) C4'-P energy: -17.707 bonds (distance) P-C4' energy: -19.436 flat angles C4'-P-C4' energy: -15.923 flat angles P-C4'-P energy: -12.074 tors. eta vs tors. theta energy: -27.266 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -286.418373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.418373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.544090 (E_RNA) where: Base-Base interactions energy: -200.855 where: short stacking energy: -85.405 Base-Backbone interact. energy: -0.028 local terms energy: -85.660861 where: bonds (distance) C4'-P energy: -17.277 bonds (distance) P-C4' energy: -12.896 flat angles C4'-P-C4' energy: -19.432 flat angles P-C4'-P energy: -10.548 tors. eta vs tors. theta energy: -25.508 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -282.855760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.855760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.236662 (E_RNA) where: Base-Base interactions energy: -192.564 where: short stacking energy: -78.004 Base-Backbone interact. energy: -0.739 local terms energy: -89.933672 where: bonds (distance) C4'-P energy: -17.734 bonds (distance) P-C4' energy: -15.522 flat angles C4'-P-C4' energy: -18.148 flat angles P-C4'-P energy: -13.518 tors. eta vs tors. theta energy: -25.011 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: 7 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -275.199328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.199328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.103270 (E_RNA) where: Base-Base interactions energy: -192.238 where: short stacking energy: -84.207 Base-Backbone interact. energy: -0.042 local terms energy: -83.823189 where: bonds (distance) C4'-P energy: -18.953 bonds (distance) P-C4' energy: -7.805 flat angles C4'-P-C4' energy: -19.663 flat angles P-C4'-P energy: -11.476 tors. eta vs tors. theta energy: -25.926 Dist. restrs. and SS energy: 0.904 (S_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: 157 Temperature: 1.250000 Total energy: -272.604246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.604246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.821626 (E_RNA) where: Base-Base interactions energy: -193.870 where: short stacking energy: -80.206 Base-Backbone interact. energy: -0.004 local terms energy: -78.947831 where: bonds (distance) C4'-P energy: -15.376 bonds (distance) P-C4' energy: -13.259 flat angles C4'-P-C4' energy: -16.459 flat angles P-C4'-P energy: -6.823 tors. eta vs tors. theta energy: -27.030 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: 8 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -267.853202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.853202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.453261 (E_RNA) where: Base-Base interactions energy: -186.238 where: short stacking energy: -79.333 Base-Backbone interact. energy: -0.705 local terms energy: -81.509395 where: bonds (distance) C4'-P energy: -16.026 bonds (distance) P-C4' energy: -18.861 flat angles C4'-P-C4' energy: -13.438 flat angles P-C4'-P energy: -7.763 tors. eta vs tors. theta energy: -25.420 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -262.184219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.184219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.376819 (E_RNA) where: Base-Base interactions energy: -189.101 where: short stacking energy: -79.699 Base-Backbone interact. energy: -0.131 local terms energy: -73.145136 where: bonds (distance) C4'-P energy: -14.771 bonds (distance) P-C4' energy: -14.377 flat angles C4'-P-C4' energy: -9.586 flat angles P-C4'-P energy: -7.417 tors. eta vs tors. theta energy: -26.994 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -302.016375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.016375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.206479 (E_RNA) where: Base-Base interactions energy: -204.862 where: short stacking energy: -93.114 Base-Backbone interact. energy: -0.005 local terms energy: -97.340288 where: bonds (distance) C4'-P energy: -19.070 bonds (distance) P-C4' energy: -16.167 flat angles C4'-P-C4' energy: -18.951 flat angles P-C4'-P energy: -14.767 tors. eta vs tors. theta energy: -28.385 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: 9 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -298.522712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.522712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.712858 (E_RNA) where: Base-Base interactions energy: -205.606 where: short stacking energy: -89.874 Base-Backbone interact. energy: -0.110 local terms energy: -92.996729 where: bonds (distance) C4'-P energy: -15.080 bonds (distance) P-C4' energy: -15.159 flat angles C4'-P-C4' energy: -21.178 flat angles P-C4'-P energy: -12.635 tors. eta vs tors. theta energy: -28.945 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: 1 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -296.730716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.730716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.831300 (E_RNA) where: Base-Base interactions energy: -204.310 where: short stacking energy: -88.234 Base-Backbone interact. energy: -0.669 local terms energy: -91.852057 where: bonds (distance) C4'-P energy: -18.772 bonds (distance) P-C4' energy: -18.495 flat angles C4'-P-C4' energy: -18.464 flat angles P-C4'-P energy: -7.943 tors. eta vs tors. theta energy: -28.178 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: 4, replica: 2 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -294.106108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.106108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.189176 (E_RNA) where: Base-Base interactions energy: -203.845 where: short stacking energy: -84.892 Base-Backbone interact. energy: -0.106 local terms energy: -90.237946 where: bonds (distance) C4'-P energy: -15.749 bonds (distance) P-C4' energy: -19.524 flat angles C4'-P-C4' energy: -17.378 flat angles P-C4'-P energy: -8.087 tors. eta vs tors. theta energy: -29.500 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -286.112939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.112939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.219351 (E_RNA) where: Base-Base interactions energy: -196.647 where: short stacking energy: -80.776 Base-Backbone interact. energy: -0.594 local terms energy: -88.978309 where: bonds (distance) C4'-P energy: -16.582 bonds (distance) P-C4' energy: -12.364 flat angles C4'-P-C4' energy: -21.181 flat angles P-C4'-P energy: -10.298 tors. eta vs tors. theta energy: -28.553 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -283.301146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.301146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.445041 (E_RNA) where: Base-Base interactions energy: -194.127 where: short stacking energy: -79.047 Base-Backbone interact. energy: -0.695 local terms energy: -88.623370 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -20.327 flat angles C4'-P-C4' energy: -14.651 flat angles P-C4'-P energy: -5.999 tors. eta vs tors. theta energy: -26.850 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -277.878419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.878419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.022993 (E_RNA) where: Base-Base interactions energy: -190.509 where: short stacking energy: -81.743 Base-Backbone interact. energy: -0.076 local terms energy: -87.437991 where: bonds (distance) C4'-P energy: -15.294 bonds (distance) P-C4' energy: -17.200 flat angles C4'-P-C4' energy: -20.178 flat angles P-C4'-P energy: -8.914 tors. eta vs tors. theta energy: -25.852 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -291.545733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.545733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.791860 (E_RNA) where: Base-Base interactions energy: -199.622 where: short stacking energy: -85.563 Base-Backbone interact. energy: -0.249 local terms energy: -91.920666 where: bonds (distance) C4'-P energy: -17.632 bonds (distance) P-C4' energy: -16.109 flat angles C4'-P-C4' energy: -17.094 flat angles P-C4'-P energy: -14.206 tors. eta vs tors. theta energy: -26.880 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -276.302293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.302293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.667838 (E_RNA) where: Base-Base interactions energy: -196.946 where: short stacking energy: -80.993 Base-Backbone interact. energy: -0.006 local terms energy: -79.715421 where: bonds (distance) C4'-P energy: -11.083 bonds (distance) P-C4' energy: -17.341 flat angles C4'-P-C4' energy: -18.808 flat angles P-C4'-P energy: -11.571 tors. eta vs tors. theta energy: -20.912 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -245.119947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.119947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.328273 (E_RNA) where: Base-Base interactions energy: -171.952 where: short stacking energy: -76.727 Base-Backbone interact. energy: -0.911 local terms energy: -72.465185 where: bonds (distance) C4'-P energy: -10.392 bonds (distance) P-C4' energy: -17.487 flat angles C4'-P-C4' energy: -9.092 flat angles P-C4'-P energy: -10.548 tors. eta vs tors. theta energy: -24.947 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: 4 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -299.201504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.201504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.211990 (E_RNA) where: Base-Base interactions energy: -213.087 where: short stacking energy: -91.065 Base-Backbone interact. energy: -0.000 local terms energy: -86.125009 where: bonds (distance) C4'-P energy: -15.059 bonds (distance) P-C4' energy: -16.711 flat angles C4'-P-C4' energy: -16.751 flat angles P-C4'-P energy: -8.930 tors. eta vs tors. theta energy: -28.675 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: 2, replica: 9 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -297.747189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.747189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.878977 (E_RNA) where: Base-Base interactions energy: -209.251 where: short stacking energy: -89.905 Base-Backbone interact. energy: 0.152 local terms energy: -88.780418 where: bonds (distance) C4'-P energy: -14.124 bonds (distance) P-C4' energy: -15.432 flat angles C4'-P-C4' energy: -15.401 flat angles P-C4'-P energy: -16.165 tors. eta vs tors. theta energy: -27.658 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -293.320663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.320663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.353459 (E_RNA) where: Base-Base interactions energy: -207.412 where: short stacking energy: -86.585 Base-Backbone interact. energy: -0.101 local terms energy: -85.841270 where: bonds (distance) C4'-P energy: -14.251 bonds (distance) P-C4' energy: -16.634 flat angles C4'-P-C4' energy: -14.062 flat angles P-C4'-P energy: -13.676 tors. eta vs tors. theta energy: -27.218 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -289.950329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.950329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.121660 (E_RNA) where: Base-Base interactions energy: -198.131 where: short stacking energy: -80.953 Base-Backbone interact. energy: -0.887 local terms energy: -91.103581 where: bonds (distance) C4'-P energy: -16.005 bonds (distance) P-C4' energy: -16.298 flat angles C4'-P-C4' energy: -18.915 flat angles P-C4'-P energy: -11.985 tors. eta vs tors. theta energy: -27.900 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: 5, replica: 3 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -288.649968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.649968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.694082 (E_RNA) where: Base-Base interactions energy: -199.354 where: short stacking energy: -82.282 Base-Backbone interact. energy: -1.370 local terms energy: -87.969318 where: bonds (distance) C4'-P energy: -12.979 bonds (distance) P-C4' energy: -16.920 flat angles C4'-P-C4' energy: -17.250 flat angles P-C4'-P energy: -12.660 tors. eta vs tors. theta energy: -28.160 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: 7 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -286.531524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.531524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.763251 (E_RNA) where: Base-Base interactions energy: -193.651 where: short stacking energy: -78.822 Base-Backbone interact. energy: 0.707 local terms energy: -93.818644 where: bonds (distance) C4'-P energy: -17.167 bonds (distance) P-C4' energy: -16.364 flat angles C4'-P-C4' energy: -17.562 flat angles P-C4'-P energy: -17.383 tors. eta vs tors. theta energy: -25.341 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -279.075675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.075675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.404969 (E_RNA) where: Base-Base interactions energy: -191.377 where: short stacking energy: -82.727 Base-Backbone interact. energy: 0.377 local terms energy: -88.405034 where: bonds (distance) C4'-P energy: -15.878 bonds (distance) P-C4' energy: -15.017 flat angles C4'-P-C4' energy: -19.409 flat angles P-C4'-P energy: -14.227 tors. eta vs tors. theta energy: -23.874 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: 159 Temperature: 1.250000 Total energy: -272.306574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.306574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.078496 (E_RNA) where: Base-Base interactions energy: -186.480 where: short stacking energy: -80.958 Base-Backbone interact. energy: -0.006 local terms energy: -86.592548 where: bonds (distance) C4'-P energy: -20.431 bonds (distance) P-C4' energy: -14.867 flat angles C4'-P-C4' energy: -17.060 flat angles P-C4'-P energy: -10.609 tors. eta vs tors. theta energy: -23.625 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -267.745939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.745939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.161992 (E_RNA) where: Base-Base interactions energy: -179.439 where: short stacking energy: -72.728 Base-Backbone interact. energy: -1.093 local terms energy: -87.629797 where: bonds (distance) C4'-P energy: -16.437 bonds (distance) P-C4' energy: -19.235 flat angles C4'-P-C4' energy: -16.792 flat angles P-C4'-P energy: -9.786 tors. eta vs tors. theta energy: -25.380 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: 8 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -259.188248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.188248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.582757 (E_RNA) where: Base-Base interactions energy: -185.874 where: short stacking energy: -79.602 Base-Backbone interact. energy: -0.082 local terms energy: -73.627093 where: bonds (distance) C4'-P energy: -11.196 bonds (distance) P-C4' energy: -11.086 flat angles C4'-P-C4' energy: -16.869 flat angles P-C4'-P energy: -12.045 tors. eta vs tors. theta energy: -22.432 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: 1, replica: 9 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -297.344110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.344110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.529480 (E_RNA) where: Base-Base interactions energy: -203.693 where: short stacking energy: -91.021 Base-Backbone interact. energy: -0.379 local terms energy: -93.457333 where: bonds (distance) C4'-P energy: -17.223 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -20.011 flat angles P-C4'-P energy: -10.010 tors. eta vs tors. theta energy: -25.598 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -294.349672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.349672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.446025 (E_RNA) where: Base-Base interactions energy: -208.962 where: short stacking energy: -88.966 Base-Backbone interact. energy: -0.042 local terms energy: -85.441695 where: bonds (distance) C4'-P energy: -14.620 bonds (distance) P-C4' energy: -16.528 flat angles C4'-P-C4' energy: -16.535 flat angles P-C4'-P energy: -11.658 tors. eta vs tors. theta energy: -26.100 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: 2 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -295.096404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.096404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.168105 (E_RNA) where: Base-Base interactions energy: -201.960 where: short stacking energy: -85.185 Base-Backbone interact. energy: -0.003 local terms energy: -93.205307 where: bonds (distance) C4'-P energy: -16.698 bonds (distance) P-C4' energy: -18.587 flat angles C4'-P-C4' energy: -21.041 flat angles P-C4'-P energy: -9.986 tors. eta vs tors. theta energy: -26.893 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: 1 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -288.949300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.949300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.055030 (E_RNA) where: Base-Base interactions energy: -208.653 where: short stacking energy: -90.053 Base-Backbone interact. energy: -0.060 local terms energy: -80.341722 where: bonds (distance) C4'-P energy: -13.183 bonds (distance) P-C4' energy: -18.069 flat angles C4'-P-C4' energy: -15.865 flat angles P-C4'-P energy: -7.324 tors. eta vs tors. theta energy: -25.901 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: 7 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -291.256963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.256963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.291628 (E_RNA) where: Base-Base interactions energy: -201.623 where: short stacking energy: -85.737 Base-Backbone interact. energy: -0.471 local terms energy: -89.198407 where: bonds (distance) C4'-P energy: -17.658 bonds (distance) P-C4' energy: -17.585 flat angles C4'-P-C4' energy: -16.330 flat angles P-C4'-P energy: -10.987 tors. eta vs tors. theta energy: -26.639 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -284.996589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.996589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.267705 (E_RNA) where: Base-Base interactions energy: -200.021 where: short stacking energy: -81.293 Base-Backbone interact. energy: -0.176 local terms energy: -85.070666 where: bonds (distance) C4'-P energy: -16.836 bonds (distance) P-C4' energy: -12.128 flat angles C4'-P-C4' energy: -16.844 flat angles P-C4'-P energy: -11.703 tors. eta vs tors. theta energy: -27.560 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -276.875661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.875661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.122964 (E_RNA) where: Base-Base interactions energy: -188.035 where: short stacking energy: -77.698 Base-Backbone interact. energy: -0.020 local terms energy: -89.067496 where: bonds (distance) C4'-P energy: -15.013 bonds (distance) P-C4' energy: -16.385 flat angles C4'-P-C4' energy: -18.012 flat angles P-C4'-P energy: -14.467 tors. eta vs tors. theta energy: -25.189 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -271.319209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.319209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.645086 (E_RNA) where: Base-Base interactions energy: -194.142 where: short stacking energy: -85.557 Base-Backbone interact. energy: -0.857 local terms energy: -76.646289 where: bonds (distance) C4'-P energy: -19.202 bonds (distance) P-C4' energy: -10.758 flat angles C4'-P-C4' energy: -16.792 flat angles P-C4'-P energy: -5.551 tors. eta vs tors. theta energy: -24.343 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -228.439530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.439530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.924516 (E_RNA) where: Base-Base interactions energy: -154.155 where: short stacking energy: -63.927 Base-Backbone interact. energy: -0.255 local terms energy: -75.513729 where: bonds (distance) C4'-P energy: -12.023 bonds (distance) P-C4' energy: -17.166 flat angles C4'-P-C4' energy: -16.984 flat angles P-C4'-P energy: -13.903 tors. eta vs tors. theta energy: -15.437 Dist. restrs. and SS energy: 1.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -266.193545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.193545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.449163 (E_RNA) where: Base-Base interactions energy: -184.587 where: short stacking energy: -75.133 Base-Backbone interact. energy: -0.003 local terms energy: -81.859836 where: bonds (distance) C4'-P energy: -12.500 bonds (distance) P-C4' energy: -17.434 flat angles C4'-P-C4' energy: -14.421 flat angles P-C4'-P energy: -12.419 tors. eta vs tors. theta energy: -25.086 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -302.894786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.894786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.000838 (E_RNA) where: Base-Base interactions energy: -210.155 where: short stacking energy: -91.209 Base-Backbone interact. energy: -0.000 local terms energy: -92.845517 where: bonds (distance) C4'-P energy: -16.672 bonds (distance) P-C4' energy: -16.864 flat angles C4'-P-C4' energy: -20.604 flat angles P-C4'-P energy: -11.690 tors. eta vs tors. theta energy: -27.015 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -296.435531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.435531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.701091 (E_RNA) where: Base-Base interactions energy: -203.323 where: short stacking energy: -89.033 Base-Backbone interact. energy: -0.170 local terms energy: -93.208495 where: bonds (distance) C4'-P energy: -17.393 bonds (distance) P-C4' energy: -18.633 flat angles C4'-P-C4' energy: -20.541 flat angles P-C4'-P energy: -9.192 tors. eta vs tors. theta energy: -27.449 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -289.398680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.398680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.590559 (E_RNA) where: Base-Base interactions energy: -195.237 where: short stacking energy: -83.082 Base-Backbone interact. energy: -0.150 local terms energy: -94.203320 where: bonds (distance) C4'-P energy: -17.270 bonds (distance) P-C4' energy: -18.590 flat angles C4'-P-C4' energy: -19.737 flat angles P-C4'-P energy: -11.311 tors. eta vs tors. theta energy: -27.295 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: 161 Temperature: 1.050000 Total energy: -291.680105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.680105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.050761 (E_RNA) where: Base-Base interactions energy: -197.848 where: short stacking energy: -84.600 Base-Backbone interact. energy: -0.004 local terms energy: -94.198002 where: bonds (distance) C4'-P energy: -18.862 bonds (distance) P-C4' energy: -20.554 flat angles C4'-P-C4' energy: -18.281 flat angles P-C4'-P energy: -10.099 tors. eta vs tors. theta energy: -26.402 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: 1 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -276.393456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.393456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.747838 (E_RNA) where: Base-Base interactions energy: -190.271 where: short stacking energy: -79.027 Base-Backbone interact. energy: -0.293 local terms energy: -86.183452 where: bonds (distance) C4'-P energy: -13.674 bonds (distance) P-C4' energy: -21.098 flat angles C4'-P-C4' energy: -16.430 flat angles P-C4'-P energy: -11.314 tors. eta vs tors. theta energy: -23.667 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: 6 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -268.119898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.119898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.326218 (E_RNA) where: Base-Base interactions energy: -183.725 where: short stacking energy: -76.446 Base-Backbone interact. energy: -0.003 local terms energy: -84.598080 where: bonds (distance) C4'-P energy: -11.817 bonds (distance) P-C4' energy: -16.138 flat angles C4'-P-C4' energy: -18.855 flat angles P-C4'-P energy: -12.621 tors. eta vs tors. theta energy: -25.167 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -284.494510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.494510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.536668 (E_RNA) where: Base-Base interactions energy: -191.081 where: short stacking energy: -85.284 Base-Backbone interact. energy: -0.085 local terms energy: -93.370365 where: bonds (distance) C4'-P energy: -15.662 bonds (distance) P-C4' energy: -21.811 flat angles C4'-P-C4' energy: -20.252 flat angles P-C4'-P energy: -9.508 tors. eta vs tors. theta energy: -26.136 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -261.747486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.747486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.846880 (E_RNA) where: Base-Base interactions energy: -183.404 where: short stacking energy: -72.899 Base-Backbone interact. energy: -0.001 local terms energy: -78.441743 where: bonds (distance) C4'-P energy: -16.802 bonds (distance) P-C4' energy: -7.458 flat angles C4'-P-C4' energy: -19.969 flat angles P-C4'-P energy: -9.935 tors. eta vs tors. theta energy: -24.278 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -207.323168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.323168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.656930 (E_RNA) where: Base-Base interactions energy: -139.499 where: short stacking energy: -57.629 Base-Backbone interact. energy: -0.023 local terms energy: -77.134555 where: bonds (distance) C4'-P energy: -18.105 bonds (distance) P-C4' energy: -15.810 flat angles C4'-P-C4' energy: -15.402 flat angles P-C4'-P energy: -5.191 tors. eta vs tors. theta energy: -22.626 Dist. restrs. and SS energy: 9.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -264.325116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.325116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.641970 (E_RNA) where: Base-Base interactions energy: -191.438 where: short stacking energy: -83.509 Base-Backbone interact. energy: -0.002 local terms energy: -73.201803 where: bonds (distance) C4'-P energy: -10.665 bonds (distance) P-C4' energy: -13.317 flat angles C4'-P-C4' energy: -11.283 flat angles P-C4'-P energy: -13.760 tors. eta vs tors. theta energy: -24.176 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -296.080917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.080917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.372684 (E_RNA) where: Base-Base interactions energy: -204.967 where: short stacking energy: -85.624 Base-Backbone interact. energy: -0.042 local terms energy: -91.363328 where: bonds (distance) C4'-P energy: -17.929 bonds (distance) P-C4' energy: -15.629 flat angles C4'-P-C4' energy: -18.493 flat angles P-C4'-P energy: -11.321 tors. eta vs tors. theta energy: -27.992 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -296.616389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.616389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.638982 (E_RNA) where: Base-Base interactions energy: -209.187 where: short stacking energy: -91.273 Base-Backbone interact. energy: -0.098 local terms energy: -87.353856 where: bonds (distance) C4'-P energy: -14.325 bonds (distance) P-C4' energy: -16.352 flat angles C4'-P-C4' energy: -19.577 flat angles P-C4'-P energy: -8.942 tors. eta vs tors. theta energy: -28.157 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -298.844467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.844467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.057749 (E_RNA) where: Base-Base interactions energy: -207.254 where: short stacking energy: -88.698 Base-Backbone interact. energy: -0.520 local terms energy: -91.284267 where: bonds (distance) C4'-P energy: -14.759 bonds (distance) P-C4' energy: -17.433 flat angles C4'-P-C4' energy: -18.517 flat angles P-C4'-P energy: -14.233 tors. eta vs tors. theta energy: -26.342 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: 2 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -293.280053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.280053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.329838 (E_RNA) where: Base-Base interactions energy: -202.247 where: short stacking energy: -84.503 Base-Backbone interact. energy: -0.101 local terms energy: -90.982186 where: bonds (distance) C4'-P energy: -20.349 bonds (distance) P-C4' energy: -13.199 flat angles C4'-P-C4' energy: -19.168 flat angles P-C4'-P energy: -11.765 tors. eta vs tors. theta energy: -26.502 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -289.043015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.043015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.183100 (E_RNA) where: Base-Base interactions energy: -199.043 where: short stacking energy: -90.887 Base-Backbone interact. energy: -0.448 local terms energy: -89.692165 where: bonds (distance) C4'-P energy: -16.798 bonds (distance) P-C4' energy: -12.651 flat angles C4'-P-C4' energy: -19.867 flat angles P-C4'-P energy: -10.996 tors. eta vs tors. theta energy: -29.381 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: 6 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -263.172601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.172601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.217687 (E_RNA) where: Base-Base interactions energy: -190.130 where: short stacking energy: -71.483 Base-Backbone interact. energy: 0.085 local terms energy: -73.172296 where: bonds (distance) C4'-P energy: -14.801 bonds (distance) P-C4' energy: -13.868 flat angles C4'-P-C4' energy: -17.352 flat angles P-C4'-P energy: -8.105 tors. eta vs tors. theta energy: -19.046 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: 7, replica: 3 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -279.776915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.776915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.333251 (E_RNA) where: Base-Base interactions energy: -193.203 where: short stacking energy: -82.820 Base-Backbone interact. energy: -0.001 local terms energy: -87.129045 where: bonds (distance) C4'-P energy: -13.428 bonds (distance) P-C4' energy: -17.851 flat angles C4'-P-C4' energy: -17.871 flat angles P-C4'-P energy: -11.335 tors. eta vs tors. theta energy: -26.645 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: 162 Temperature: 1.250000 Total energy: -253.005214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.005214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.108482 (E_RNA) where: Base-Base interactions energy: -182.242 where: short stacking energy: -73.353 Base-Backbone interact. energy: -0.005 local terms energy: -70.861426 where: bonds (distance) C4'-P energy: -16.169 bonds (distance) P-C4' energy: -14.044 flat angles C4'-P-C4' energy: -14.018 flat angles P-C4'-P energy: -5.432 tors. eta vs tors. theta energy: -21.198 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -266.780225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.780225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.387972 (E_RNA) where: Base-Base interactions energy: -187.118 where: short stacking energy: -83.635 Base-Backbone interact. energy: 0.832 local terms energy: -81.101401 where: bonds (distance) C4'-P energy: -12.692 bonds (distance) P-C4' energy: -19.192 flat angles C4'-P-C4' energy: -16.182 flat angles P-C4'-P energy: -7.214 tors. eta vs tors. theta energy: -25.821 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: 8 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -213.119550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.119550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.143902 (E_RNA) where: Base-Base interactions energy: -151.034 where: short stacking energy: -62.442 Base-Backbone interact. energy: -0.203 local terms energy: -64.906557 where: bonds (distance) C4'-P energy: -11.654 bonds (distance) P-C4' energy: -9.158 flat angles C4'-P-C4' energy: -18.065 flat angles P-C4'-P energy: -7.963 tors. eta vs tors. theta energy: -18.066 Dist. restrs. and SS energy: 3.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -302.491444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.491444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.625394 (E_RNA) where: Base-Base interactions energy: -210.027 where: short stacking energy: -88.164 Base-Backbone interact. energy: -0.032 local terms energy: -92.566306 where: bonds (distance) C4'-P energy: -17.227 bonds (distance) P-C4' energy: -18.706 flat angles C4'-P-C4' energy: -18.790 flat angles P-C4'-P energy: -10.232 tors. eta vs tors. theta energy: -27.612 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: 163 Temperature: 0.950000 Total energy: -297.448839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.448839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.637220 (E_RNA) where: Base-Base interactions energy: -199.708 where: short stacking energy: -89.317 Base-Backbone interact. energy: -0.000 local terms energy: -97.929288 where: bonds (distance) C4'-P energy: -18.101 bonds (distance) P-C4' energy: -21.131 flat angles C4'-P-C4' energy: -18.904 flat angles P-C4'-P energy: -12.758 tors. eta vs tors. theta energy: -27.036 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -294.263852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.263852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.367249 (E_RNA) where: Base-Base interactions energy: -208.349 where: short stacking energy: -83.025 Base-Backbone interact. energy: 0.683 local terms energy: -86.701514 where: bonds (distance) C4'-P energy: -13.415 bonds (distance) P-C4' energy: -18.214 flat angles C4'-P-C4' energy: -18.301 flat angles P-C4'-P energy: -12.196 tors. eta vs tors. theta energy: -24.575 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: 1 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -289.597666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.597666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.683793 (E_RNA) where: Base-Base interactions energy: -198.711 where: short stacking energy: -82.755 Base-Backbone interact. energy: 0.669 local terms energy: -91.642115 where: bonds (distance) C4'-P energy: -17.555 bonds (distance) P-C4' energy: -18.107 flat angles C4'-P-C4' energy: -14.567 flat angles P-C4'-P energy: -12.498 tors. eta vs tors. theta energy: -28.916 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: 2 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -286.742845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.742845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.833583 (E_RNA) where: Base-Base interactions energy: -195.256 where: short stacking energy: -83.618 Base-Backbone interact. energy: -0.394 local terms energy: -91.183934 where: bonds (distance) C4'-P energy: -15.931 bonds (distance) P-C4' energy: -19.513 flat angles C4'-P-C4' energy: -20.761 flat angles P-C4'-P energy: -12.192 tors. eta vs tors. theta energy: -22.787 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: 3 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -271.202087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.202087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.519695 (E_RNA) where: Base-Base interactions energy: -182.148 where: short stacking energy: -74.271 Base-Backbone interact. energy: -0.093 local terms energy: -89.278602 where: bonds (distance) C4'-P energy: -16.556 bonds (distance) P-C4' energy: -20.792 flat angles C4'-P-C4' energy: -15.479 flat angles P-C4'-P energy: -7.765 tors. eta vs tors. theta energy: -28.687 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -262.737876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.737876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.885466 (E_RNA) where: Base-Base interactions energy: -179.428 where: short stacking energy: -71.686 Base-Backbone interact. energy: -0.020 local terms energy: -83.437840 where: bonds (distance) C4'-P energy: -16.023 bonds (distance) P-C4' energy: -18.700 flat angles C4'-P-C4' energy: -20.503 flat angles P-C4'-P energy: -6.954 tors. eta vs tors. theta energy: -21.259 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -270.301133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.301133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.611409 (E_RNA) where: Base-Base interactions energy: -183.336 where: short stacking energy: -81.593 Base-Backbone interact. energy: -0.010 local terms energy: -87.265332 where: bonds (distance) C4'-P energy: -12.355 bonds (distance) P-C4' energy: -18.880 flat angles C4'-P-C4' energy: -19.259 flat angles P-C4'-P energy: -12.756 tors. eta vs tors. theta energy: -24.016 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: 5 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -250.624933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.624933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.740765 (E_RNA) where: Base-Base interactions energy: -178.946 where: short stacking energy: -69.913 Base-Backbone interact. energy: -0.023 local terms energy: -71.770942 where: bonds (distance) C4'-P energy: -14.006 bonds (distance) P-C4' energy: -7.469 flat angles C4'-P-C4' energy: -14.858 flat angles P-C4'-P energy: -8.414 tors. eta vs tors. theta energy: -27.025 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: 8 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -203.649736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.649736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.546258 (E_RNA) where: Base-Base interactions energy: -130.930 where: short stacking energy: -52.393 Base-Backbone interact. energy: -0.619 local terms energy: -77.997428 where: bonds (distance) C4'-P energy: -17.870 bonds (distance) P-C4' energy: -19.922 flat angles C4'-P-C4' energy: -16.349 flat angles P-C4'-P energy: -8.729 tors. eta vs tors. theta energy: -15.127 Dist. restrs. and SS energy: 5.897 (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: 7 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -303.575890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.575890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.608265 (E_RNA) where: Base-Base interactions energy: -209.582 where: short stacking energy: -92.453 Base-Backbone interact. energy: -0.008 local terms energy: -94.018239 where: bonds (distance) C4'-P energy: -17.899 bonds (distance) P-C4' energy: -18.065 flat angles C4'-P-C4' energy: -20.176 flat angles P-C4'-P energy: -11.253 tors. eta vs tors. theta energy: -26.626 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -300.047027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.047027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.159024 (E_RNA) where: Base-Base interactions energy: -209.325 where: short stacking energy: -89.380 Base-Backbone interact. energy: -0.003 local terms energy: -90.831944 where: bonds (distance) C4'-P energy: -12.956 bonds (distance) P-C4' energy: -15.929 flat angles C4'-P-C4' energy: -20.029 flat angles P-C4'-P energy: -15.526 tors. eta vs tors. theta energy: -26.392 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -294.444835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.444835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.467049 (E_RNA) where: Base-Base interactions energy: -201.404 where: short stacking energy: -83.010 Base-Backbone interact. energy: -0.631 local terms energy: -92.431230 where: bonds (distance) C4'-P energy: -18.632 bonds (distance) P-C4' energy: -16.870 flat angles C4'-P-C4' energy: -15.772 flat angles P-C4'-P energy: -14.400 tors. eta vs tors. theta energy: -26.757 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: 4, replica: 9 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -295.701607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.701607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.744528 (E_RNA) where: Base-Base interactions energy: -202.044 where: short stacking energy: -90.646 Base-Backbone interact. energy: -0.002 local terms energy: -93.697802 where: bonds (distance) C4'-P energy: -18.018 bonds (distance) P-C4' energy: -18.680 flat angles C4'-P-C4' energy: -20.645 flat angles P-C4'-P energy: -10.342 tors. eta vs tors. theta energy: -26.012 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: 3 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -290.243405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.243405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.468880 (E_RNA) where: Base-Base interactions energy: -198.167 where: short stacking energy: -86.291 Base-Backbone interact. energy: -0.016 local terms energy: -92.286156 where: bonds (distance) C4'-P energy: -20.415 bonds (distance) P-C4' energy: -17.161 flat angles C4'-P-C4' energy: -18.355 flat angles P-C4'-P energy: -10.850 tors. eta vs tors. theta energy: -25.505 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: 2 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -285.721525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.721525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.822546 (E_RNA) where: Base-Base interactions energy: -193.367 where: short stacking energy: -83.050 Base-Backbone interact. energy: -0.104 local terms energy: -92.351814 where: bonds (distance) C4'-P energy: -18.664 bonds (distance) P-C4' energy: -17.751 flat angles C4'-P-C4' energy: -18.102 flat angles P-C4'-P energy: -10.583 tors. eta vs tors. theta energy: -27.252 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: 6 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -274.670418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.670418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.852913 (E_RNA) where: Base-Base interactions energy: -195.976 where: short stacking energy: -82.948 Base-Backbone interact. energy: -0.002 local terms energy: -78.875053 where: bonds (distance) C4'-P energy: -12.148 bonds (distance) P-C4' energy: -14.800 flat angles C4'-P-C4' energy: -14.453 flat angles P-C4'-P energy: -11.004 tors. eta vs tors. theta energy: -26.470 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -272.374003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.374003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.673027 (E_RNA) where: Base-Base interactions energy: -192.556 where: short stacking energy: -81.024 Base-Backbone interact. energy: -0.244 local terms energy: -79.872400 where: bonds (distance) C4'-P energy: -17.678 bonds (distance) P-C4' energy: -16.690 flat angles C4'-P-C4' energy: -14.528 flat angles P-C4'-P energy: -5.276 tors. eta vs tors. theta energy: -25.700 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: 5 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -263.822109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.822109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.196427 (E_RNA) where: Base-Base interactions energy: -181.326 where: short stacking energy: -75.898 Base-Backbone interact. energy: -0.039 local terms energy: -82.831241 where: bonds (distance) C4'-P energy: -15.137 bonds (distance) P-C4' energy: -12.434 flat angles C4'-P-C4' energy: -16.961 flat angles P-C4'-P energy: -14.220 tors. eta vs tors. theta energy: -24.081 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: 164 Temperature: 1.350000 Total energy: -215.673495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.673495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.714074 (E_RNA) where: Base-Base interactions energy: -151.436 where: short stacking energy: -57.042 Base-Backbone interact. energy: -0.269 local terms energy: -65.009810 where: bonds (distance) C4'-P energy: -14.516 bonds (distance) P-C4' energy: -12.854 flat angles C4'-P-C4' energy: -8.985 flat angles P-C4'-P energy: -14.949 tors. eta vs tors. theta energy: -13.707 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: 1, replica: 7 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -304.253272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.253272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.383975 (E_RNA) where: Base-Base interactions energy: -212.789 where: short stacking energy: -93.299 Base-Backbone interact. energy: -0.002 local terms energy: -91.593503 where: bonds (distance) C4'-P energy: -17.128 bonds (distance) P-C4' energy: -15.963 flat angles C4'-P-C4' energy: -20.963 flat angles P-C4'-P energy: -8.585 tors. eta vs tors. theta energy: -28.954 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -293.038404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.038404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.204873 (E_RNA) where: Base-Base interactions energy: -202.590 where: short stacking energy: -87.176 Base-Backbone interact. energy: -0.076 local terms energy: -90.539457 where: bonds (distance) C4'-P energy: -17.455 bonds (distance) P-C4' energy: -17.688 flat angles C4'-P-C4' energy: -16.650 flat angles P-C4'-P energy: -12.871 tors. eta vs tors. theta energy: -25.876 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: 4 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -298.598594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.598594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.678678 (E_RNA) where: Base-Base interactions energy: -209.544 where: short stacking energy: -89.099 Base-Backbone interact. energy: -0.728 local terms energy: -88.405965 where: bonds (distance) C4'-P energy: -16.639 bonds (distance) P-C4' energy: -14.002 flat angles C4'-P-C4' energy: -16.612 flat angles P-C4'-P energy: -14.127 tors. eta vs tors. theta energy: -27.025 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: 3 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -289.674816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.674816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.911309 (E_RNA) where: Base-Base interactions energy: -197.284 where: short stacking energy: -85.364 Base-Backbone interact. energy: -0.006 local terms energy: -92.620997 where: bonds (distance) C4'-P energy: -17.613 bonds (distance) P-C4' energy: -17.462 flat angles C4'-P-C4' energy: -17.637 flat angles P-C4'-P energy: -12.095 tors. eta vs tors. theta energy: -27.814 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -291.236837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.236837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.278042 (E_RNA) where: Base-Base interactions energy: -203.622 where: short stacking energy: -82.662 Base-Backbone interact. energy: -0.058 local terms energy: -87.598261 where: bonds (distance) C4'-P energy: -16.024 bonds (distance) P-C4' energy: -19.825 flat angles C4'-P-C4' energy: -16.216 flat angles P-C4'-P energy: -9.715 tors. eta vs tors. theta energy: -25.818 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -286.008090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.008090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.225801 (E_RNA) where: Base-Base interactions energy: -193.764 where: short stacking energy: -85.257 Base-Backbone interact. energy: -0.244 local terms energy: -92.218290 where: bonds (distance) C4'-P energy: -16.247 bonds (distance) P-C4' energy: -12.912 flat angles C4'-P-C4' energy: -21.223 flat angles P-C4'-P energy: -15.330 tors. eta vs tors. theta energy: -26.506 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: 6 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -268.166547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.166547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.546947 (E_RNA) where: Base-Base interactions energy: -185.136 where: short stacking energy: -69.794 Base-Backbone interact. energy: -0.354 local terms energy: -83.057097 where: bonds (distance) C4'-P energy: -16.121 bonds (distance) P-C4' energy: -16.874 flat angles C4'-P-C4' energy: -18.503 flat angles P-C4'-P energy: -8.031 tors. eta vs tors. theta energy: -23.527 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -281.418921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.418921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.479651 (E_RNA) where: Base-Base interactions energy: -196.168 where: short stacking energy: -86.885 Base-Backbone interact. energy: 1.395 local terms energy: -86.707232 where: bonds (distance) C4'-P energy: -12.959 bonds (distance) P-C4' energy: -16.116 flat angles C4'-P-C4' energy: -17.866 flat angles P-C4'-P energy: -10.860 tors. eta vs tors. theta energy: -28.907 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -267.946689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.946689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.717790 (E_RNA) where: Base-Base interactions energy: -192.703 where: short stacking energy: -81.124 Base-Backbone interact. energy: -0.053 local terms energy: -75.961865 where: bonds (distance) C4'-P energy: -14.975 bonds (distance) P-C4' energy: -17.025 flat angles C4'-P-C4' energy: -13.033 flat angles P-C4'-P energy: -4.986 tors. eta vs tors. theta energy: -25.942 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: 10, replica: 8 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -253.995498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.995498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.371787 (E_RNA) where: Base-Base interactions energy: -178.365 where: short stacking energy: -72.903 Base-Backbone interact. energy: -0.043 local terms energy: -75.963500 where: bonds (distance) C4'-P energy: -14.065 bonds (distance) P-C4' energy: -14.284 flat angles C4'-P-C4' energy: -14.824 flat angles P-C4'-P energy: -8.953 tors. eta vs tors. theta energy: -23.836 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: 1, replica: 1 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -303.107375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.107375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.237369 (E_RNA) where: Base-Base interactions energy: -210.093 where: short stacking energy: -86.855 Base-Backbone interact. energy: -0.126 local terms energy: -93.018823 where: bonds (distance) C4'-P energy: -19.261 bonds (distance) P-C4' energy: -17.052 flat angles C4'-P-C4' energy: -19.155 flat angles P-C4'-P energy: -8.390 tors. eta vs tors. theta energy: -29.161 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: 7 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -299.222022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.222022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.520207 (E_RNA) where: Base-Base interactions energy: -211.063 where: short stacking energy: -83.499 Base-Backbone interact. energy: -0.305 local terms energy: -88.152533 where: bonds (distance) C4'-P energy: -18.609 bonds (distance) P-C4' energy: -17.006 flat angles C4'-P-C4' energy: -20.638 flat angles P-C4'-P energy: -5.757 tors. eta vs tors. theta energy: -26.143 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -296.233584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.233584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.441125 (E_RNA) where: Base-Base interactions energy: -204.078 where: short stacking energy: -88.556 Base-Backbone interact. energy: -0.003 local terms energy: -92.359784 where: bonds (distance) C4'-P energy: -14.503 bonds (distance) P-C4' energy: -17.538 flat angles C4'-P-C4' energy: -18.994 flat angles P-C4'-P energy: -13.737 tors. eta vs tors. theta energy: -27.588 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -289.177080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.177080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.323096 (E_RNA) where: Base-Base interactions energy: -204.338 where: short stacking energy: -90.629 Base-Backbone interact. energy: -0.278 local terms energy: -84.707067 where: bonds (distance) C4'-P energy: -12.392 bonds (distance) P-C4' energy: -18.449 flat angles C4'-P-C4' energy: -17.735 flat angles P-C4'-P energy: -9.153 tors. eta vs tors. theta energy: -26.978 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -284.208818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.208818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.498254 (E_RNA) where: Base-Base interactions energy: -190.593 where: short stacking energy: -82.094 Base-Backbone interact. energy: -0.019 local terms energy: -93.886513 where: bonds (distance) C4'-P energy: -14.777 bonds (distance) P-C4' energy: -20.247 flat angles C4'-P-C4' energy: -19.614 flat angles P-C4'-P energy: -10.464 tors. eta vs tors. theta energy: -28.785 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -282.343228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.343228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.450196 (E_RNA) where: Base-Base interactions energy: -191.884 where: short stacking energy: -87.146 Base-Backbone interact. energy: -0.001 local terms energy: -90.564804 where: bonds (distance) C4'-P energy: -17.022 bonds (distance) P-C4' energy: -14.833 flat angles C4'-P-C4' energy: -18.315 flat angles P-C4'-P energy: -13.177 tors. eta vs tors. theta energy: -27.218 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -277.044579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.044579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.145075 (E_RNA) where: Base-Base interactions energy: -194.645 where: short stacking energy: -79.069 Base-Backbone interact. energy: -0.001 local terms energy: -82.499647 where: bonds (distance) C4'-P energy: -16.180 bonds (distance) P-C4' energy: -16.500 flat angles C4'-P-C4' energy: -16.077 flat angles P-C4'-P energy: -12.807 tors. eta vs tors. theta energy: -20.935 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: 8, replica: 6 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -279.517952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.517952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.693626 (E_RNA) where: Base-Base interactions energy: -195.548 where: short stacking energy: -83.997 Base-Backbone interact. energy: -0.065 local terms energy: -84.081393 where: bonds (distance) C4'-P energy: -14.612 bonds (distance) P-C4' energy: -15.228 flat angles C4'-P-C4' energy: -18.470 flat angles P-C4'-P energy: -9.692 tors. eta vs tors. theta energy: -26.079 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: 8 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -272.773616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.773616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.845321 (E_RNA) where: Base-Base interactions energy: -186.039 where: short stacking energy: -80.500 Base-Backbone interact. energy: -0.090 local terms energy: -86.715607 where: bonds (distance) C4'-P energy: -15.678 bonds (distance) P-C4' energy: -11.304 flat angles C4'-P-C4' energy: -19.321 flat angles P-C4'-P energy: -12.241 tors. eta vs tors. theta energy: -28.171 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: 10, replica: 10 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -260.318510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.318510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.466621 (E_RNA) where: Base-Base interactions energy: -179.079 where: short stacking energy: -72.006 Base-Backbone interact. energy: -0.002 local terms energy: -81.385063 where: bonds (distance) C4'-P energy: -16.912 bonds (distance) P-C4' energy: -17.659 flat angles C4'-P-C4' energy: -14.603 flat angles P-C4'-P energy: -9.408 tors. eta vs tors. theta energy: -22.803 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: 1, replica: 1 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -301.298560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.298560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.383331 (E_RNA) where: Base-Base interactions energy: -209.133 where: short stacking energy: -91.953 Base-Backbone interact. energy: -0.001 local terms energy: -92.249260 where: bonds (distance) C4'-P energy: -20.344 bonds (distance) P-C4' energy: -17.964 flat angles C4'-P-C4' energy: -17.678 flat angles P-C4'-P energy: -9.429 tors. eta vs tors. theta energy: -26.834 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -298.449270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.449270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.492585 (E_RNA) where: Base-Base interactions energy: -207.683 where: short stacking energy: -85.782 Base-Backbone interact. energy: -0.000 local terms energy: -90.808856 where: bonds (distance) C4'-P energy: -18.079 bonds (distance) P-C4' energy: -15.738 flat angles C4'-P-C4' energy: -17.850 flat angles P-C4'-P energy: -12.884 tors. eta vs tors. theta energy: -26.259 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -295.625531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.625531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.860975 (E_RNA) where: Base-Base interactions energy: -201.913 where: short stacking energy: -86.780 Base-Backbone interact. energy: -0.179 local terms energy: -93.769234 where: bonds (distance) C4'-P energy: -16.834 bonds (distance) P-C4' energy: -18.757 flat angles C4'-P-C4' energy: -18.478 flat angles P-C4'-P energy: -14.170 tors. eta vs tors. theta energy: -25.531 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -288.318366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.318366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.431614 (E_RNA) where: Base-Base interactions energy: -203.519 where: short stacking energy: -88.483 Base-Backbone interact. energy: -0.005 local terms energy: -84.907500 where: bonds (distance) C4'-P energy: -14.534 bonds (distance) P-C4' energy: -15.616 flat angles C4'-P-C4' energy: -15.180 flat angles P-C4'-P energy: -13.937 tors. eta vs tors. theta energy: -25.641 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: 167 Temperature: 1.100000 Total energy: -286.110810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.110810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.393419 (E_RNA) where: Base-Base interactions energy: -197.283 where: short stacking energy: -82.424 Base-Backbone interact. energy: -0.001 local terms energy: -89.109519 where: bonds (distance) C4'-P energy: -18.377 bonds (distance) P-C4' energy: -14.315 flat angles C4'-P-C4' energy: -19.224 flat angles P-C4'-P energy: -9.037 tors. eta vs tors. theta energy: -28.155 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: 5 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -280.980633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.980633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.135306 (E_RNA) where: Base-Base interactions energy: -196.090 where: short stacking energy: -82.711 Base-Backbone interact. energy: -0.014 local terms energy: -85.031474 where: bonds (distance) C4'-P energy: -16.847 bonds (distance) P-C4' energy: -21.437 flat angles C4'-P-C4' energy: -15.374 flat angles P-C4'-P energy: -6.119 tors. eta vs tors. theta energy: -25.254 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: 9 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -273.627314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.627314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.861213 (E_RNA) where: Base-Base interactions energy: -192.529 where: short stacking energy: -81.578 Base-Backbone interact. energy: -0.062 local terms energy: -81.269930 where: bonds (distance) C4'-P energy: -16.430 bonds (distance) P-C4' energy: -14.758 flat angles C4'-P-C4' energy: -14.842 flat angles P-C4'-P energy: -10.700 tors. eta vs tors. theta energy: -24.541 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -269.838973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.838973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.117066 (E_RNA) where: Base-Base interactions energy: -191.430 where: short stacking energy: -79.755 Base-Backbone interact. energy: -0.002 local terms energy: -78.685067 where: bonds (distance) C4'-P energy: -10.623 bonds (distance) P-C4' energy: -13.532 flat angles C4'-P-C4' energy: -17.716 flat angles P-C4'-P energy: -14.348 tors. eta vs tors. theta energy: -22.467 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -263.226571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.226571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.456963 (E_RNA) where: Base-Base interactions energy: -180.324 where: short stacking energy: -74.020 Base-Backbone interact. energy: -0.003 local terms energy: -83.130245 where: bonds (distance) C4'-P energy: -14.958 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -16.147 flat angles P-C4'-P energy: -8.299 tors. eta vs tors. theta energy: -26.256 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -264.259684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.259684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.477663 (E_RNA) where: Base-Base interactions energy: -188.494 where: short stacking energy: -77.565 Base-Backbone interact. energy: -0.005 local terms energy: -75.978421 where: bonds (distance) C4'-P energy: -13.657 bonds (distance) P-C4' energy: -12.628 flat angles C4'-P-C4' energy: -15.592 flat angles P-C4'-P energy: -8.684 tors. eta vs tors. theta energy: -25.418 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -304.517062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.517062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.558785 (E_RNA) where: Base-Base interactions energy: -206.025 where: short stacking energy: -82.981 Base-Backbone interact. energy: -0.123 local terms energy: -98.410677 where: bonds (distance) C4'-P energy: -18.461 bonds (distance) P-C4' energy: -18.586 flat angles C4'-P-C4' energy: -20.526 flat angles P-C4'-P energy: -14.251 tors. eta vs tors. theta energy: -26.588 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -297.447207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.447207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.611631 (E_RNA) where: Base-Base interactions energy: -205.174 where: short stacking energy: -87.771 Base-Backbone interact. energy: -0.244 local terms energy: -92.193693 where: bonds (distance) C4'-P energy: -17.487 bonds (distance) P-C4' energy: -17.285 flat angles C4'-P-C4' energy: -19.000 flat angles P-C4'-P energy: -12.309 tors. eta vs tors. theta energy: -26.113 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -288.764162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.764162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.993115 (E_RNA) where: Base-Base interactions energy: -204.616 where: short stacking energy: -94.157 Base-Backbone interact. energy: -0.043 local terms energy: -84.334210 where: bonds (distance) C4'-P energy: -14.495 bonds (distance) P-C4' energy: -15.858 flat angles C4'-P-C4' energy: -17.828 flat angles P-C4'-P energy: -10.936 tors. eta vs tors. theta energy: -25.217 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: 4 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -282.848231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.848231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.949033 (E_RNA) where: Base-Base interactions energy: -192.114 where: short stacking energy: -76.870 Base-Backbone interact. energy: -0.326 local terms energy: -90.509175 where: bonds (distance) C4'-P energy: -16.776 bonds (distance) P-C4' energy: -18.763 flat angles C4'-P-C4' energy: -15.725 flat angles P-C4'-P energy: -14.615 tors. eta vs tors. theta energy: -24.630 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -287.824976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.824976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.124074 (E_RNA) where: Base-Base interactions energy: -195.483 where: short stacking energy: -80.042 Base-Backbone interact. energy: -0.932 local terms energy: -91.709578 where: bonds (distance) C4'-P energy: -13.780 bonds (distance) P-C4' energy: -20.670 flat angles C4'-P-C4' energy: -18.085 flat angles P-C4'-P energy: -11.204 tors. eta vs tors. theta energy: -27.971 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: 5 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -288.309029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.309029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.371855 (E_RNA) where: Base-Base interactions energy: -199.526 where: short stacking energy: -87.875 Base-Backbone interact. energy: -0.282 local terms energy: -88.563787 where: bonds (distance) C4'-P energy: -16.392 bonds (distance) P-C4' energy: -19.784 flat angles C4'-P-C4' energy: -16.463 flat angles P-C4'-P energy: -11.536 tors. eta vs tors. theta energy: -24.388 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -281.465070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.465070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.488045 (E_RNA) where: Base-Base interactions energy: -188.832 where: short stacking energy: -81.532 Base-Backbone interact. energy: -0.002 local terms energy: -92.653259 where: bonds (distance) C4'-P energy: -19.160 bonds (distance) P-C4' energy: -15.747 flat angles C4'-P-C4' energy: -18.841 flat angles P-C4'-P energy: -12.727 tors. eta vs tors. theta energy: -26.178 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -269.073668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.073668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.458192 (E_RNA) where: Base-Base interactions energy: -187.023 where: short stacking energy: -80.234 Base-Backbone interact. energy: -0.016 local terms energy: -82.419120 where: bonds (distance) C4'-P energy: -10.541 bonds (distance) P-C4' energy: -17.702 flat angles C4'-P-C4' energy: -16.852 flat angles P-C4'-P energy: -13.008 tors. eta vs tors. theta energy: -24.315 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: 10 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -274.194879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.194879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.403654 (E_RNA) where: Base-Base interactions energy: -187.270 where: short stacking energy: -79.468 Base-Backbone interact. energy: -0.246 local terms energy: -86.887613 where: bonds (distance) C4'-P energy: -13.815 bonds (distance) P-C4' energy: -21.783 flat angles C4'-P-C4' energy: -12.697 flat angles P-C4'-P energy: -14.679 tors. eta vs tors. theta energy: -23.913 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -264.432940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.432940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.479440 (E_RNA) where: Base-Base interactions energy: -189.723 where: short stacking energy: -79.055 Base-Backbone interact. energy: 0.105 local terms energy: -74.861531 where: bonds (distance) C4'-P energy: -14.337 bonds (distance) P-C4' energy: -11.756 flat angles C4'-P-C4' energy: -15.855 flat angles P-C4'-P energy: -9.874 tors. eta vs tors. theta energy: -23.040 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -300.097871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.097871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.209703 (E_RNA) where: Base-Base interactions energy: -201.326 where: short stacking energy: -85.529 Base-Backbone interact. energy: -0.104 local terms energy: -98.779813 where: bonds (distance) C4'-P energy: -21.218 bonds (distance) P-C4' energy: -17.036 flat angles C4'-P-C4' energy: -18.166 flat angles P-C4'-P energy: -14.441 tors. eta vs tors. theta energy: -27.919 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: 3 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -299.235504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.235504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.370070 (E_RNA) where: Base-Base interactions energy: -202.572 where: short stacking energy: -88.353 Base-Backbone interact. energy: -0.108 local terms energy: -96.689375 where: bonds (distance) C4'-P energy: -17.045 bonds (distance) P-C4' energy: -19.811 flat angles C4'-P-C4' energy: -19.814 flat angles P-C4'-P energy: -10.505 tors. eta vs tors. theta energy: -29.515 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: 7 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -302.132152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.132152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.247372 (E_RNA) where: Base-Base interactions energy: -205.568 where: short stacking energy: -90.505 Base-Backbone interact. energy: 1.243 local terms energy: -97.922094 where: bonds (distance) C4'-P energy: -18.279 bonds (distance) P-C4' energy: -15.078 flat angles C4'-P-C4' energy: -20.963 flat angles P-C4'-P energy: -14.634 tors. eta vs tors. theta energy: -28.968 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -295.468283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.468283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.513024 (E_RNA) where: Base-Base interactions energy: -206.045 where: short stacking energy: -90.224 Base-Backbone interact. energy: -0.001 local terms energy: -89.467050 where: bonds (distance) C4'-P energy: -17.316 bonds (distance) P-C4' energy: -18.683 flat angles C4'-P-C4' energy: -15.212 flat angles P-C4'-P energy: -11.534 tors. eta vs tors. theta energy: -26.722 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: 4 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -283.179178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.179178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.242255 (E_RNA) where: Base-Base interactions energy: -196.107 where: short stacking energy: -85.441 Base-Backbone interact. energy: -0.023 local terms energy: -87.111754 where: bonds (distance) C4'-P energy: -16.423 bonds (distance) P-C4' energy: -13.222 flat angles C4'-P-C4' energy: -15.859 flat angles P-C4'-P energy: -14.464 tors. eta vs tors. theta energy: -27.144 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: 9 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -287.138877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.138877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.373735 (E_RNA) where: Base-Base interactions energy: -204.253 where: short stacking energy: -93.475 Base-Backbone interact. energy: -0.111 local terms energy: -83.009716 where: bonds (distance) C4'-P energy: -17.324 bonds (distance) P-C4' energy: -8.788 flat angles C4'-P-C4' energy: -18.946 flat angles P-C4'-P energy: -11.314 tors. eta vs tors. theta energy: -26.639 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: 169 Temperature: 1.200000 Total energy: -285.362535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.362535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.387017 (E_RNA) where: Base-Base interactions energy: -196.266 where: short stacking energy: -83.040 Base-Backbone interact. energy: -0.152 local terms energy: -88.968929 where: bonds (distance) C4'-P energy: -15.672 bonds (distance) P-C4' energy: -19.735 flat angles C4'-P-C4' energy: -18.242 flat angles P-C4'-P energy: -11.454 tors. eta vs tors. theta energy: -23.866 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: 8, replica: 6 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -278.646487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.646487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.857506 (E_RNA) where: Base-Base interactions energy: -191.256 where: short stacking energy: -83.949 Base-Backbone interact. energy: -0.102 local terms energy: -87.499918 where: bonds (distance) C4'-P energy: -17.571 bonds (distance) P-C4' energy: -17.287 flat angles C4'-P-C4' energy: -17.946 flat angles P-C4'-P energy: -8.366 tors. eta vs tors. theta energy: -26.329 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -266.552585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.552585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.796015 (E_RNA) where: Base-Base interactions energy: -184.058 where: short stacking energy: -82.273 Base-Backbone interact. energy: -0.022 local terms energy: -82.715823 where: bonds (distance) C4'-P energy: -17.108 bonds (distance) P-C4' energy: -15.978 flat angles C4'-P-C4' energy: -14.819 flat angles P-C4'-P energy: -7.655 tors. eta vs tors. theta energy: -27.156 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -258.792581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.792581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.910689 (E_RNA) where: Base-Base interactions energy: -181.755 where: short stacking energy: -74.859 Base-Backbone interact. energy: -0.010 local terms energy: -77.145969 where: bonds (distance) C4'-P energy: -11.042 bonds (distance) P-C4' energy: -14.296 flat angles C4'-P-C4' energy: -18.444 flat angles P-C4'-P energy: -8.436 tors. eta vs tors. theta energy: -24.929 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: 1, replica: 1 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -303.426593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.426593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.565952 (E_RNA) where: Base-Base interactions energy: -209.225 where: short stacking energy: -90.712 Base-Backbone interact. energy: -0.102 local terms energy: -94.238711 where: bonds (distance) C4'-P energy: -15.546 bonds (distance) P-C4' energy: -18.746 flat angles C4'-P-C4' energy: -20.831 flat angles P-C4'-P energy: -11.109 tors. eta vs tors. theta energy: -28.006 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: 3 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -294.499564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.499564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.970069 (E_RNA) where: Base-Base interactions energy: -201.164 where: short stacking energy: -90.984 Base-Backbone interact. energy: -0.099 local terms energy: -93.706283 where: bonds (distance) C4'-P energy: -17.364 bonds (distance) P-C4' energy: -18.401 flat angles C4'-P-C4' energy: -21.597 flat angles P-C4'-P energy: -10.460 tors. eta vs tors. theta energy: -25.885 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -295.009682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.009682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.056156 (E_RNA) where: Base-Base interactions energy: -200.527 where: short stacking energy: -85.238 Base-Backbone interact. energy: -0.097 local terms energy: -94.432220 where: bonds (distance) C4'-P energy: -16.904 bonds (distance) P-C4' energy: -19.772 flat angles C4'-P-C4' energy: -19.749 flat angles P-C4'-P energy: -10.240 tors. eta vs tors. theta energy: -27.767 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: 170 Temperature: 1.050000 Total energy: -293.354919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.354919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.817028 (E_RNA) where: Base-Base interactions energy: -200.248 where: short stacking energy: -83.543 Base-Backbone interact. energy: -0.003 local terms energy: -93.565949 where: bonds (distance) C4'-P energy: -19.086 bonds (distance) P-C4' energy: -19.119 flat angles C4'-P-C4' energy: -18.866 flat angles P-C4'-P energy: -9.217 tors. eta vs tors. theta energy: -27.278 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: 5, replica: 9 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -289.383844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.383844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.493496 (E_RNA) where: Base-Base interactions energy: -196.678 where: short stacking energy: -80.759 Base-Backbone interact. energy: 0.514 local terms energy: -93.329369 where: bonds (distance) C4'-P energy: -17.030 bonds (distance) P-C4' energy: -19.387 flat angles C4'-P-C4' energy: -17.478 flat angles P-C4'-P energy: -15.945 tors. eta vs tors. theta energy: -23.489 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: 4 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -277.745658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.745658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.833527 (E_RNA) where: Base-Base interactions energy: -192.610 where: short stacking energy: -79.103 Base-Backbone interact. energy: -0.103 local terms energy: -85.121245 where: bonds (distance) C4'-P energy: -15.492 bonds (distance) P-C4' energy: -15.074 flat angles C4'-P-C4' energy: -16.852 flat angles P-C4'-P energy: -10.038 tors. eta vs tors. theta energy: -27.666 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: 7, replica: 6 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -281.423971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.423971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.479277 (E_RNA) where: Base-Base interactions energy: -196.092 where: short stacking energy: -79.530 Base-Backbone interact. energy: 1.689 local terms energy: -87.076739 where: bonds (distance) C4'-P energy: -13.862 bonds (distance) P-C4' energy: -15.878 flat angles C4'-P-C4' energy: -17.587 flat angles P-C4'-P energy: -14.352 tors. eta vs tors. theta energy: -25.398 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -279.035741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.035741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.446252 (E_RNA) where: Base-Base interactions energy: -195.825 where: short stacking energy: -80.840 Base-Backbone interact. energy: -0.002 local terms energy: -83.619610 where: bonds (distance) C4'-P energy: -17.113 bonds (distance) P-C4' energy: -13.861 flat angles C4'-P-C4' energy: -15.663 flat angles P-C4'-P energy: -13.356 tors. eta vs tors. theta energy: -23.626 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -238.492993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.492993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.740150 (E_RNA) where: Base-Base interactions energy: -165.111 where: short stacking energy: -67.830 Base-Backbone interact. energy: -0.290 local terms energy: -73.339017 where: bonds (distance) C4'-P energy: -8.061 bonds (distance) P-C4' energy: -17.519 flat angles C4'-P-C4' energy: -15.367 flat angles P-C4'-P energy: -9.055 tors. eta vs tors. theta energy: -23.337 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: 10, replica: 8 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -248.176082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.176082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.176082 (E_RNA) where: Base-Base interactions energy: -187.617 where: short stacking energy: -76.604 Base-Backbone interact. energy: -0.345 local terms energy: -60.214119 where: bonds (distance) C4'-P energy: -7.279 bonds (distance) P-C4' energy: -10.219 flat angles C4'-P-C4' energy: -11.333 flat angles P-C4'-P energy: -7.350 tors. eta vs tors. theta energy: -24.033 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: 1, replica: 1 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -299.656143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.656143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.828687 (E_RNA) where: Base-Base interactions energy: -210.774 where: short stacking energy: -91.431 Base-Backbone interact. energy: -0.001 local terms energy: -89.053348 where: bonds (distance) C4'-P energy: -13.989 bonds (distance) P-C4' energy: -16.116 flat angles C4'-P-C4' energy: -19.769 flat angles P-C4'-P energy: -10.943 tors. eta vs tors. theta energy: -28.237 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: 2 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -297.145725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.145725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.801237 (E_RNA) where: Base-Base interactions energy: -200.000 where: short stacking energy: -84.399 Base-Backbone interact. energy: -0.004 local terms energy: -97.796344 where: bonds (distance) C4'-P energy: -16.725 bonds (distance) P-C4' energy: -19.176 flat angles C4'-P-C4' energy: -19.461 flat angles P-C4'-P energy: -14.306 tors. eta vs tors. theta energy: -28.128 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -290.984439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.984439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.089624 (E_RNA) where: Base-Base interactions energy: -202.568 where: short stacking energy: -84.446 Base-Backbone interact. energy: -0.004 local terms energy: -88.517593 where: bonds (distance) C4'-P energy: -18.121 bonds (distance) P-C4' energy: -18.100 flat angles C4'-P-C4' energy: -12.368 flat angles P-C4'-P energy: -11.512 tors. eta vs tors. theta energy: -28.417 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -287.842818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.842818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.934888 (E_RNA) where: Base-Base interactions energy: -197.922 where: short stacking energy: -83.699 Base-Backbone interact. energy: -0.000 local terms energy: -90.013257 where: bonds (distance) C4'-P energy: -14.976 bonds (distance) P-C4' energy: -14.611 flat angles C4'-P-C4' energy: -18.741 flat angles P-C4'-P energy: -14.627 tors. eta vs tors. theta energy: -27.059 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -292.551729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.551729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.631496 (E_RNA) where: Base-Base interactions energy: -197.685 where: short stacking energy: -85.081 Base-Backbone interact. energy: -0.099 local terms energy: -94.847402 where: bonds (distance) C4'-P energy: -18.277 bonds (distance) P-C4' energy: -15.851 flat angles C4'-P-C4' energy: -20.222 flat angles P-C4'-P energy: -13.286 tors. eta vs tors. theta energy: -27.210 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -283.728296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.728296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.925502 (E_RNA) where: Base-Base interactions energy: -190.733 where: short stacking energy: -81.033 Base-Backbone interact. energy: 0.048 local terms energy: -93.240743 where: bonds (distance) C4'-P energy: -15.798 bonds (distance) P-C4' energy: -17.419 flat angles C4'-P-C4' energy: -17.827 flat angles P-C4'-P energy: -14.881 tors. eta vs tors. theta energy: -27.315 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -278.868107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.868107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.177157 (E_RNA) where: Base-Base interactions energy: -193.026 where: short stacking energy: -84.583 Base-Backbone interact. energy: -0.005 local terms energy: -86.146082 where: bonds (distance) C4'-P energy: -13.916 bonds (distance) P-C4' energy: -18.405 flat angles C4'-P-C4' energy: -19.701 flat angles P-C4'-P energy: -10.700 tors. eta vs tors. theta energy: -23.423 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: 171 Temperature: 1.250000 Total energy: -269.308883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.308883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.454285 (E_RNA) where: Base-Base interactions energy: -186.506 where: short stacking energy: -78.970 Base-Backbone interact. energy: -0.002 local terms energy: -82.945681 where: bonds (distance) C4'-P energy: -15.372 bonds (distance) P-C4' energy: -17.569 flat angles C4'-P-C4' energy: -18.886 flat angles P-C4'-P energy: -6.468 tors. eta vs tors. theta energy: -24.651 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: 5 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -272.930795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.930795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.169538 (E_RNA) where: Base-Base interactions energy: -192.549 where: short stacking energy: -81.452 Base-Backbone interact. energy: -0.045 local terms energy: -80.575691 where: bonds (distance) C4'-P energy: -14.736 bonds (distance) P-C4' energy: -10.637 flat angles C4'-P-C4' energy: -18.882 flat angles P-C4'-P energy: -9.917 tors. eta vs tors. theta energy: -26.404 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -216.555560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.555560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.246096 (E_RNA) where: Base-Base interactions energy: -148.884 where: short stacking energy: -61.082 Base-Backbone interact. energy: -0.107 local terms energy: -73.255803 where: bonds (distance) C4'-P energy: -16.028 bonds (distance) P-C4' energy: -12.941 flat angles C4'-P-C4' energy: -16.434 flat angles P-C4'-P energy: -8.526 tors. eta vs tors. theta energy: -19.327 Dist. restrs. and SS energy: 5.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -306.721536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.721536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.733262 (E_RNA) where: Base-Base interactions energy: -213.482 where: short stacking energy: -93.410 Base-Backbone interact. energy: -0.341 local terms energy: -92.909930 where: bonds (distance) C4'-P energy: -18.056 bonds (distance) P-C4' energy: -12.081 flat angles C4'-P-C4' energy: -21.700 flat angles P-C4'-P energy: -12.257 tors. eta vs tors. theta energy: -28.816 Dist. restrs. and SS energy: 0.012 (S_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: 172 Temperature: 0.950000 Total energy: -294.914899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.914899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.932749 (E_RNA) where: Base-Base interactions energy: -203.969 where: short stacking energy: -88.759 Base-Backbone interact. energy: -0.080 local terms energy: -90.883669 where: bonds (distance) C4'-P energy: -19.053 bonds (distance) P-C4' energy: -16.291 flat angles C4'-P-C4' energy: -19.875 flat angles P-C4'-P energy: -8.517 tors. eta vs tors. theta energy: -27.147 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -289.934948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.934948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.170489 (E_RNA) where: Base-Base interactions energy: -202.623 where: short stacking energy: -87.083 Base-Backbone interact. energy: -0.006 local terms energy: -87.541534 where: bonds (distance) C4'-P energy: -14.507 bonds (distance) P-C4' energy: -19.355 flat angles C4'-P-C4' energy: -15.913 flat angles P-C4'-P energy: -13.573 tors. eta vs tors. theta energy: -24.193 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -295.717409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.717409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.781875 (E_RNA) where: Base-Base interactions energy: -203.840 where: short stacking energy: -85.166 Base-Backbone interact. energy: -0.005 local terms energy: -91.936762 where: bonds (distance) C4'-P energy: -13.318 bonds (distance) P-C4' energy: -18.625 flat angles C4'-P-C4' energy: -17.915 flat angles P-C4'-P energy: -16.018 tors. eta vs tors. theta energy: -26.060 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -294.439342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.439342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.630892 (E_RNA) where: Base-Base interactions energy: -193.682 where: short stacking energy: -85.109 Base-Backbone interact. energy: -0.010 local terms energy: -100.939173 where: bonds (distance) C4'-P energy: -18.664 bonds (distance) P-C4' energy: -19.225 flat angles C4'-P-C4' energy: -18.173 flat angles P-C4'-P energy: -16.010 tors. eta vs tors. theta energy: -28.866 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -282.478991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.478991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.543041 (E_RNA) where: Base-Base interactions energy: -194.557 where: short stacking energy: -88.979 Base-Backbone interact. energy: -0.242 local terms energy: -87.744114 where: bonds (distance) C4'-P energy: -16.445 bonds (distance) P-C4' energy: -14.431 flat angles C4'-P-C4' energy: -17.515 flat angles P-C4'-P energy: -10.947 tors. eta vs tors. theta energy: -28.405 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: 10 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -278.410556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.410556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.753959 (E_RNA) where: Base-Base interactions energy: -189.502 where: short stacking energy: -81.512 Base-Backbone interact. energy: 3.434 local terms energy: -92.686669 where: bonds (distance) C4'-P energy: -17.549 bonds (distance) P-C4' energy: -20.391 flat angles C4'-P-C4' energy: -20.580 flat angles P-C4'-P energy: -6.093 tors. eta vs tors. theta energy: -28.074 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: 4 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -267.389512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.389512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.065290 (E_RNA) where: Base-Base interactions energy: -188.229 where: short stacking energy: -79.383 Base-Backbone interact. energy: -0.007 local terms energy: -79.829121 where: bonds (distance) C4'-P energy: -13.017 bonds (distance) P-C4' energy: -13.787 flat angles C4'-P-C4' energy: -16.566 flat angles P-C4'-P energy: -12.681 tors. eta vs tors. theta energy: -23.778 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -268.507134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.507134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.854138 (E_RNA) where: Base-Base interactions energy: -185.917 where: short stacking energy: -82.107 Base-Backbone interact. energy: 2.219 local terms energy: -85.156552 where: bonds (distance) C4'-P energy: -17.837 bonds (distance) P-C4' energy: -18.207 flat angles C4'-P-C4' energy: -15.957 flat angles P-C4'-P energy: -10.704 tors. eta vs tors. theta energy: -22.451 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -244.535691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.535691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.789112 (E_RNA) where: Base-Base interactions energy: -182.295 where: short stacking energy: -78.897 Base-Backbone interact. energy: -1.033 local terms energy: -61.461468 where: bonds (distance) C4'-P energy: -14.160 bonds (distance) P-C4' energy: -12.775 flat angles C4'-P-C4' energy: -5.005 flat angles P-C4'-P energy: -3.761 tors. eta vs tors. theta energy: -25.759 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: 2 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -301.734180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.734180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.801859 (E_RNA) where: Base-Base interactions energy: -203.789 where: short stacking energy: -88.195 Base-Backbone interact. energy: -0.003 local terms energy: -98.009513 where: bonds (distance) C4'-P energy: -19.193 bonds (distance) P-C4' energy: -20.549 flat angles C4'-P-C4' energy: -20.518 flat angles P-C4'-P energy: -9.903 tors. eta vs tors. theta energy: -27.846 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -296.423757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.423757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.709068 (E_RNA) where: Base-Base interactions energy: -197.128 where: short stacking energy: -85.940 Base-Backbone interact. energy: -0.003 local terms energy: -99.577522 where: bonds (distance) C4'-P energy: -17.737 bonds (distance) P-C4' energy: -21.451 flat angles C4'-P-C4' energy: -19.052 flat angles P-C4'-P energy: -13.161 tors. eta vs tors. theta energy: -28.177 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: 173 Temperature: 1.000000 Total energy: -294.804497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.804497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.072410 (E_RNA) where: Base-Base interactions energy: -199.576 where: short stacking energy: -83.284 Base-Backbone interact. energy: -0.003 local terms energy: -95.494156 where: bonds (distance) C4'-P energy: -19.342 bonds (distance) P-C4' energy: -19.597 flat angles C4'-P-C4' energy: -15.114 flat angles P-C4'-P energy: -14.873 tors. eta vs tors. theta energy: -26.568 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -291.537869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.537869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.554960 (E_RNA) where: Base-Base interactions energy: -203.352 where: short stacking energy: -84.276 Base-Backbone interact. energy: 0.016 local terms energy: -88.219427 where: bonds (distance) C4'-P energy: -15.696 bonds (distance) P-C4' energy: -16.700 flat angles C4'-P-C4' energy: -20.530 flat angles P-C4'-P energy: -11.011 tors. eta vs tors. theta energy: -24.282 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: 173 Temperature: 1.100000 Total energy: -286.747073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.747073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.961725 (E_RNA) where: Base-Base interactions energy: -198.454 where: short stacking energy: -85.143 Base-Backbone interact. energy: -0.021 local terms energy: -88.486367 where: bonds (distance) C4'-P energy: -17.974 bonds (distance) P-C4' energy: -18.301 flat angles C4'-P-C4' energy: -16.261 flat angles P-C4'-P energy: -12.161 tors. eta vs tors. theta energy: -23.790 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -283.782528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.782528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.321895 (E_RNA) where: Base-Base interactions energy: -192.404 where: short stacking energy: -80.901 Base-Backbone interact. energy: -0.657 local terms energy: -91.261115 where: bonds (distance) C4'-P energy: -14.466 bonds (distance) P-C4' energy: -16.947 flat angles C4'-P-C4' energy: -19.714 flat angles P-C4'-P energy: -12.117 tors. eta vs tors. theta energy: -28.017 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -279.852113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.852113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.941526 (E_RNA) where: Base-Base interactions energy: -185.686 where: short stacking energy: -78.153 Base-Backbone interact. energy: -0.162 local terms energy: -94.093346 where: bonds (distance) C4'-P energy: -16.750 bonds (distance) P-C4' energy: -19.213 flat angles C4'-P-C4' energy: -21.343 flat angles P-C4'-P energy: -13.539 tors. eta vs tors. theta energy: -23.248 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -276.059048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.059048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.207890 (E_RNA) where: Base-Base interactions energy: -189.225 where: short stacking energy: -82.706 Base-Backbone interact. energy: -0.036 local terms energy: -86.946743 where: bonds (distance) C4'-P energy: -16.992 bonds (distance) P-C4' energy: -15.148 flat angles C4'-P-C4' energy: -19.534 flat angles P-C4'-P energy: -8.801 tors. eta vs tors. theta energy: -26.473 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -270.450966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.450966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.618758 (E_RNA) where: Base-Base interactions energy: -192.170 where: short stacking energy: -82.118 Base-Backbone interact. energy: -0.005 local terms energy: -78.443736 where: bonds (distance) C4'-P energy: -16.353 bonds (distance) P-C4' energy: -11.844 flat angles C4'-P-C4' energy: -18.380 flat angles P-C4'-P energy: -8.303 tors. eta vs tors. theta energy: -23.564 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -265.430972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.430972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.658265 (E_RNA) where: Base-Base interactions energy: -182.517 where: short stacking energy: -75.280 Base-Backbone interact. energy: -0.001 local terms energy: -83.141138 where: bonds (distance) C4'-P energy: -16.297 bonds (distance) P-C4' energy: -14.442 flat angles C4'-P-C4' energy: -18.599 flat angles P-C4'-P energy: -9.801 tors. eta vs tors. theta energy: -24.002 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: 1, replica: 3 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -305.289427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.289427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.342317 (E_RNA) where: Base-Base interactions energy: -213.891 where: short stacking energy: -93.904 Base-Backbone interact. energy: -0.031 local terms energy: -91.420814 where: bonds (distance) C4'-P energy: -17.326 bonds (distance) P-C4' energy: -15.722 flat angles C4'-P-C4' energy: -19.408 flat angles P-C4'-P energy: -11.104 tors. eta vs tors. theta energy: -27.859 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: 2 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -299.953558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.953558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.132561 (E_RNA) where: Base-Base interactions energy: -206.637 where: short stacking energy: -92.038 Base-Backbone interact. energy: -0.110 local terms energy: -93.385558 where: bonds (distance) C4'-P energy: -11.709 bonds (distance) P-C4' energy: -20.451 flat angles C4'-P-C4' energy: -21.285 flat angles P-C4'-P energy: -11.927 tors. eta vs tors. theta energy: -28.014 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: 7 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -293.620745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.620745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.766445 (E_RNA) where: Base-Base interactions energy: -203.526 where: short stacking energy: -89.916 Base-Backbone interact. energy: -0.001 local terms energy: -90.240185 where: bonds (distance) C4'-P energy: -18.424 bonds (distance) P-C4' energy: -13.590 flat angles C4'-P-C4' energy: -19.340 flat angles P-C4'-P energy: -11.795 tors. eta vs tors. theta energy: -27.091 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -293.524137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.524137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.725478 (E_RNA) where: Base-Base interactions energy: -201.383 where: short stacking energy: -88.932 Base-Backbone interact. energy: -0.101 local terms energy: -92.241656 where: bonds (distance) C4'-P energy: -19.968 bonds (distance) P-C4' energy: -17.817 flat angles C4'-P-C4' energy: -18.964 flat angles P-C4'-P energy: -8.217 tors. eta vs tors. theta energy: -27.275 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -287.890797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.890797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.073741 (E_RNA) where: Base-Base interactions energy: -200.504 where: short stacking energy: -88.356 Base-Backbone interact. energy: -0.004 local terms energy: -87.565888 where: bonds (distance) C4'-P energy: -17.862 bonds (distance) P-C4' energy: -13.217 flat angles C4'-P-C4' energy: -20.286 flat angles P-C4'-P energy: -9.702 tors. eta vs tors. theta energy: -26.499 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: 9 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -286.664269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.664269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.954430 (E_RNA) where: Base-Base interactions energy: -196.410 where: short stacking energy: -79.927 Base-Backbone interact. energy: -0.003 local terms energy: -90.541604 where: bonds (distance) C4'-P energy: -15.112 bonds (distance) P-C4' energy: -16.763 flat angles C4'-P-C4' energy: -18.466 flat angles P-C4'-P energy: -12.623 tors. eta vs tors. theta energy: -27.578 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: 5 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -278.045820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.045820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.278140 (E_RNA) where: Base-Base interactions energy: -187.454 where: short stacking energy: -81.276 Base-Backbone interact. energy: -0.005 local terms energy: -90.819813 where: bonds (distance) C4'-P energy: -14.728 bonds (distance) P-C4' energy: -18.256 flat angles C4'-P-C4' energy: -18.988 flat angles P-C4'-P energy: -13.310 tors. eta vs tors. theta energy: -25.538 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -285.272761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.272761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.578004 (E_RNA) where: Base-Base interactions energy: -200.359 where: short stacking energy: -87.842 Base-Backbone interact. energy: -0.001 local terms energy: -85.218191 where: bonds (distance) C4'-P energy: -16.255 bonds (distance) P-C4' energy: -19.281 flat angles C4'-P-C4' energy: -15.326 flat angles P-C4'-P energy: -8.990 tors. eta vs tors. theta energy: -25.367 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: 8 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -266.543744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.543744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.222425 (E_RNA) where: Base-Base interactions energy: -183.327 where: short stacking energy: -77.324 Base-Backbone interact. energy: -0.077 local terms energy: -83.818848 where: bonds (distance) C4'-P energy: -19.719 bonds (distance) P-C4' energy: -15.199 flat angles C4'-P-C4' energy: -16.401 flat angles P-C4'-P energy: -5.187 tors. eta vs tors. theta energy: -27.314 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -263.116807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.116807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.460188 (E_RNA) where: Base-Base interactions energy: -182.477 where: short stacking energy: -77.821 Base-Backbone interact. energy: -0.664 local terms energy: -80.319926 where: bonds (distance) C4'-P energy: -16.884 bonds (distance) P-C4' energy: -12.455 flat angles C4'-P-C4' energy: -15.051 flat angles P-C4'-P energy: -11.353 tors. eta vs tors. theta energy: -24.577 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -301.222606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.222606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.426119 (E_RNA) where: Base-Base interactions energy: -206.515 where: short stacking energy: -87.029 Base-Backbone interact. energy: -0.587 local terms energy: -94.323892 where: bonds (distance) C4'-P energy: -18.726 bonds (distance) P-C4' energy: -17.248 flat angles C4'-P-C4' energy: -20.078 flat angles P-C4'-P energy: -9.916 tors. eta vs tors. theta energy: -28.356 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: 2 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -301.899784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.899784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.000433 (E_RNA) where: Base-Base interactions energy: -208.223 where: short stacking energy: -91.841 Base-Backbone interact. energy: 1.023 local terms energy: -94.800592 where: bonds (distance) C4'-P energy: -16.921 bonds (distance) P-C4' energy: -18.718 flat angles C4'-P-C4' energy: -18.018 flat angles P-C4'-P energy: -13.495 tors. eta vs tors. theta energy: -27.649 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -294.789034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.789034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.954320 (E_RNA) where: Base-Base interactions energy: -200.272 where: short stacking energy: -88.613 Base-Backbone interact. energy: -0.482 local terms energy: -94.200206 where: bonds (distance) C4'-P energy: -15.679 bonds (distance) P-C4' energy: -19.766 flat angles C4'-P-C4' energy: -15.507 flat angles P-C4'-P energy: -16.748 tors. eta vs tors. theta energy: -26.500 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: 10 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -283.105823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.105823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.235251 (E_RNA) where: Base-Base interactions energy: -193.231 where: short stacking energy: -82.170 Base-Backbone interact. energy: -0.003 local terms energy: -90.001998 where: bonds (distance) C4'-P energy: -12.376 bonds (distance) P-C4' energy: -17.977 flat angles C4'-P-C4' energy: -18.094 flat angles P-C4'-P energy: -14.281 tors. eta vs tors. theta energy: -27.275 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: 1 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -286.826818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.826818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.999227 (E_RNA) where: Base-Base interactions energy: -202.729 where: short stacking energy: -87.729 Base-Backbone interact. energy: 0.108 local terms energy: -84.378837 where: bonds (distance) C4'-P energy: -14.908 bonds (distance) P-C4' energy: -20.057 flat angles C4'-P-C4' energy: -16.020 flat angles P-C4'-P energy: -8.005 tors. eta vs tors. theta energy: -25.388 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: 5 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -281.791425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.791425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.948641 (E_RNA) where: Base-Base interactions energy: -192.931 where: short stacking energy: -82.984 Base-Backbone interact. energy: -1.271 local terms energy: -87.746781 where: bonds (distance) C4'-P energy: -14.799 bonds (distance) P-C4' energy: -14.524 flat angles C4'-P-C4' energy: -18.732 flat angles P-C4'-P energy: -13.333 tors. eta vs tors. theta energy: -26.359 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: 9 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -279.960250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.960250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.028437 (E_RNA) where: Base-Base interactions energy: -190.223 where: short stacking energy: -84.769 Base-Backbone interact. energy: -0.092 local terms energy: -89.712931 where: bonds (distance) C4'-P energy: -17.364 bonds (distance) P-C4' energy: -16.014 flat angles C4'-P-C4' energy: -19.688 flat angles P-C4'-P energy: -14.897 tors. eta vs tors. theta energy: -21.750 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: 8, replica: 8 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -267.030750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.030750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.035599 (E_RNA) where: Base-Base interactions energy: -182.004 where: short stacking energy: -73.392 Base-Backbone interact. energy: -0.003 local terms energy: -85.028151 where: bonds (distance) C4'-P energy: -18.257 bonds (distance) P-C4' energy: -17.465 flat angles C4'-P-C4' energy: -14.037 flat angles P-C4'-P energy: -11.948 tors. eta vs tors. theta energy: -23.322 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -269.674980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.674980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.882606 (E_RNA) where: Base-Base interactions energy: -184.293 where: short stacking energy: -76.382 Base-Backbone interact. energy: -0.074 local terms energy: -85.514773 where: bonds (distance) C4'-P energy: -16.942 bonds (distance) P-C4' energy: -15.464 flat angles C4'-P-C4' energy: -19.428 flat angles P-C4'-P energy: -10.359 tors. eta vs tors. theta energy: -23.322 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: 10, replica: 4 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -276.423870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.423870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.002154 (E_RNA) where: Base-Base interactions energy: -192.036 where: short stacking energy: -80.223 Base-Backbone interact. energy: 0.543 local terms energy: -85.509953 where: bonds (distance) C4'-P energy: -12.653 bonds (distance) P-C4' energy: -17.385 flat angles C4'-P-C4' energy: -19.205 flat angles P-C4'-P energy: -11.819 tors. eta vs tors. theta energy: -24.449 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -301.620658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.620658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.712524 (E_RNA) where: Base-Base interactions energy: -210.467 where: short stacking energy: -90.730 Base-Backbone interact. energy: -0.139 local terms energy: -91.107215 where: bonds (distance) C4'-P energy: -10.339 bonds (distance) P-C4' energy: -17.945 flat angles C4'-P-C4' energy: -19.001 flat angles P-C4'-P energy: -15.687 tors. eta vs tors. theta energy: -28.135 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -295.291316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.291316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.736594 (E_RNA) where: Base-Base interactions energy: -201.076 where: short stacking energy: -86.498 Base-Backbone interact. energy: -0.336 local terms energy: -94.324769 where: bonds (distance) C4'-P energy: -16.693 bonds (distance) P-C4' energy: -14.327 flat angles C4'-P-C4' energy: -21.898 flat angles P-C4'-P energy: -13.217 tors. eta vs tors. theta energy: -28.189 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -290.549507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.549507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.791591 (E_RNA) where: Base-Base interactions energy: -204.341 where: short stacking energy: -86.830 Base-Backbone interact. energy: -0.016 local terms energy: -86.434442 where: bonds (distance) C4'-P energy: -9.686 bonds (distance) P-C4' energy: -21.303 flat angles C4'-P-C4' energy: -19.947 flat angles P-C4'-P energy: -9.975 tors. eta vs tors. theta energy: -25.523 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -291.139625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.139625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.250565 (E_RNA) where: Base-Base interactions energy: -200.387 where: short stacking energy: -83.618 Base-Backbone interact. energy: -0.005 local terms energy: -90.859350 where: bonds (distance) C4'-P energy: -15.381 bonds (distance) P-C4' energy: -18.268 flat angles C4'-P-C4' energy: -21.310 flat angles P-C4'-P energy: -9.093 tors. eta vs tors. theta energy: -26.807 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: 1 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -289.162755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.162755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.201446 (E_RNA) where: Base-Base interactions energy: -196.594 where: short stacking energy: -85.796 Base-Backbone interact. energy: 0.017 local terms energy: -92.623933 where: bonds (distance) C4'-P energy: -15.704 bonds (distance) P-C4' energy: -18.364 flat angles C4'-P-C4' energy: -19.701 flat angles P-C4'-P energy: -12.928 tors. eta vs tors. theta energy: -25.926 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: 5 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -283.705477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.705477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.742729 (E_RNA) where: Base-Base interactions energy: -202.794 where: short stacking energy: -89.647 Base-Backbone interact. energy: -1.047 local terms energy: -79.901713 where: bonds (distance) C4'-P energy: -16.573 bonds (distance) P-C4' energy: -11.964 flat angles C4'-P-C4' energy: -16.612 flat angles P-C4'-P energy: -5.436 tors. eta vs tors. theta energy: -29.318 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: 8 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -284.752026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.752026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.011756 (E_RNA) where: Base-Base interactions energy: -189.959 where: short stacking energy: -79.367 Base-Backbone interact. energy: -0.381 local terms energy: -94.671735 where: bonds (distance) C4'-P energy: -15.907 bonds (distance) P-C4' energy: -18.143 flat angles C4'-P-C4' energy: -20.325 flat angles P-C4'-P energy: -13.525 tors. eta vs tors. theta energy: -26.771 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: 9 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -277.755254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.755254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.946314 (E_RNA) where: Base-Base interactions energy: -189.907 where: short stacking energy: -85.857 Base-Backbone interact. energy: -0.009 local terms energy: -88.029971 where: bonds (distance) C4'-P energy: -16.632 bonds (distance) P-C4' energy: -16.799 flat angles C4'-P-C4' energy: -18.918 flat angles P-C4'-P energy: -11.398 tors. eta vs tors. theta energy: -24.283 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -269.177521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.177521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.418718 (E_RNA) where: Base-Base interactions energy: -179.689 where: short stacking energy: -70.380 Base-Backbone interact. energy: -0.003 local terms energy: -89.726908 where: bonds (distance) C4'-P energy: -12.049 bonds (distance) P-C4' energy: -19.480 flat angles C4'-P-C4' energy: -16.706 flat angles P-C4'-P energy: -15.172 tors. eta vs tors. theta energy: -26.320 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -262.500815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.500815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.500815 (E_RNA) where: Base-Base interactions energy: -187.620 where: short stacking energy: -72.849 Base-Backbone interact. energy: -0.091 local terms energy: -74.788935 where: bonds (distance) C4'-P energy: -11.410 bonds (distance) P-C4' energy: -12.683 flat angles C4'-P-C4' energy: -15.416 flat angles P-C4'-P energy: -9.988 tors. eta vs tors. theta energy: -25.292 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: 1, replica: 3 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -299.864432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.864432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.903659 (E_RNA) where: Base-Base interactions energy: -207.696 where: short stacking energy: -88.475 Base-Backbone interact. energy: -0.008 local terms energy: -92.199664 where: bonds (distance) C4'-P energy: -14.657 bonds (distance) P-C4' energy: -19.221 flat angles C4'-P-C4' energy: -18.328 flat angles P-C4'-P energy: -13.413 tors. eta vs tors. theta energy: -26.580 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -300.010721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.010721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.044536 (E_RNA) where: Base-Base interactions energy: -215.621 where: short stacking energy: -93.032 Base-Backbone interact. energy: -0.281 local terms energy: -84.142299 where: bonds (distance) C4'-P energy: -11.880 bonds (distance) P-C4' energy: -13.905 flat angles C4'-P-C4' energy: -22.096 flat angles P-C4'-P energy: -8.847 tors. eta vs tors. theta energy: -27.414 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -294.639958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.639958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.774455 (E_RNA) where: Base-Base interactions energy: -206.663 where: short stacking energy: -92.172 Base-Backbone interact. energy: -0.288 local terms energy: -87.822671 where: bonds (distance) C4'-P energy: -15.680 bonds (distance) P-C4' energy: -15.623 flat angles C4'-P-C4' energy: -19.556 flat angles P-C4'-P energy: -8.944 tors. eta vs tors. theta energy: -28.019 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: 1 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -289.653532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.653532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.683550 (E_RNA) where: Base-Base interactions energy: -196.129 where: short stacking energy: -84.856 Base-Backbone interact. energy: -0.257 local terms energy: -93.297908 where: bonds (distance) C4'-P energy: -18.594 bonds (distance) P-C4' energy: -13.408 flat angles C4'-P-C4' energy: -22.495 flat angles P-C4'-P energy: -12.084 tors. eta vs tors. theta energy: -26.717 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -282.193802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.193802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.464912 (E_RNA) where: Base-Base interactions energy: -197.810 where: short stacking energy: -84.958 Base-Backbone interact. energy: -0.138 local terms energy: -84.516971 where: bonds (distance) C4'-P energy: -14.342 bonds (distance) P-C4' energy: -15.530 flat angles C4'-P-C4' energy: -18.817 flat angles P-C4'-P energy: -9.245 tors. eta vs tors. theta energy: -26.583 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: 177 Temperature: 1.150000 Total energy: -282.041828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.041828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.332626 (E_RNA) where: Base-Base interactions energy: -194.165 where: short stacking energy: -84.423 Base-Backbone interact. energy: -0.482 local terms energy: -87.684808 where: bonds (distance) C4'-P energy: -14.789 bonds (distance) P-C4' energy: -19.174 flat angles C4'-P-C4' energy: -16.240 flat angles P-C4'-P energy: -13.291 tors. eta vs tors. theta energy: -24.191 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -280.564722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.564722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.754711 (E_RNA) where: Base-Base interactions energy: -193.518 where: short stacking energy: -81.026 Base-Backbone interact. energy: -0.066 local terms energy: -87.171050 where: bonds (distance) C4'-P energy: -17.819 bonds (distance) P-C4' energy: -12.821 flat angles C4'-P-C4' energy: -19.053 flat angles P-C4'-P energy: -12.902 tors. eta vs tors. theta energy: -24.576 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -275.631272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.631272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.895652 (E_RNA) where: Base-Base interactions energy: -189.785 where: short stacking energy: -84.950 Base-Backbone interact. energy: -0.226 local terms energy: -85.884586 where: bonds (distance) C4'-P energy: -13.356 bonds (distance) P-C4' energy: -16.720 flat angles C4'-P-C4' energy: -18.866 flat angles P-C4'-P energy: -7.679 tors. eta vs tors. theta energy: -29.263 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -273.553007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.553007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.645527 (E_RNA) where: Base-Base interactions energy: -185.334 where: short stacking energy: -78.736 Base-Backbone interact. energy: -0.002 local terms energy: -88.309474 where: bonds (distance) C4'-P energy: -14.792 bonds (distance) P-C4' energy: -21.269 flat angles C4'-P-C4' energy: -19.077 flat angles P-C4'-P energy: -7.283 tors. eta vs tors. theta energy: -25.889 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: 10, replica: 4 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -255.676779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.676779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.830067 (E_RNA) where: Base-Base interactions energy: -174.038 where: short stacking energy: -73.874 Base-Backbone interact. energy: -0.044 local terms energy: -81.748310 where: bonds (distance) C4'-P energy: -16.238 bonds (distance) P-C4' energy: -18.950 flat angles C4'-P-C4' energy: -15.307 flat angles P-C4'-P energy: -10.494 tors. eta vs tors. theta energy: -20.760 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -303.126005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.126005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.240688 (E_RNA) where: Base-Base interactions energy: -209.916 where: short stacking energy: -88.872 Base-Backbone interact. energy: -0.114 local terms energy: -93.211006 where: bonds (distance) C4'-P energy: -17.080 bonds (distance) P-C4' energy: -14.560 flat angles C4'-P-C4' energy: -20.055 flat angles P-C4'-P energy: -13.768 tors. eta vs tors. theta energy: -27.747 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: 3 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -295.257951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.257951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.411471 (E_RNA) where: Base-Base interactions energy: -202.440 where: short stacking energy: -87.133 Base-Backbone interact. energy: -0.031 local terms energy: -92.939969 where: bonds (distance) C4'-P energy: -15.539 bonds (distance) P-C4' energy: -15.255 flat angles C4'-P-C4' energy: -20.212 flat angles P-C4'-P energy: -14.251 tors. eta vs tors. theta energy: -27.683 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -294.154481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.154481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.211190 (E_RNA) where: Base-Base interactions energy: -199.459 where: short stacking energy: -86.423 Base-Backbone interact. energy: -0.100 local terms energy: -94.651619 where: bonds (distance) C4'-P energy: -14.893 bonds (distance) P-C4' energy: -19.563 flat angles C4'-P-C4' energy: -16.996 flat angles P-C4'-P energy: -15.441 tors. eta vs tors. theta energy: -27.759 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: 1 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -290.192736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.192736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.308046 (E_RNA) where: Base-Base interactions energy: -198.337 where: short stacking energy: -80.921 Base-Backbone interact. energy: -0.352 local terms energy: -91.618361 where: bonds (distance) C4'-P energy: -19.363 bonds (distance) P-C4' energy: -18.477 flat angles C4'-P-C4' energy: -17.218 flat angles P-C4'-P energy: -8.064 tors. eta vs tors. theta energy: -28.497 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: 8 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -289.608026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.608026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.797940 (E_RNA) where: Base-Base interactions energy: -205.811 where: short stacking energy: -89.534 Base-Backbone interact. energy: -0.104 local terms energy: -83.882978 where: bonds (distance) C4'-P energy: -10.962 bonds (distance) P-C4' energy: -16.297 flat angles C4'-P-C4' energy: -18.713 flat angles P-C4'-P energy: -10.601 tors. eta vs tors. theta energy: -27.311 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -283.436201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.436201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.835279 (E_RNA) where: Base-Base interactions energy: -193.538 where: short stacking energy: -81.895 Base-Backbone interact. energy: -0.032 local terms energy: -90.264804 where: bonds (distance) C4'-P energy: -17.848 bonds (distance) P-C4' energy: -18.389 flat angles C4'-P-C4' energy: -17.913 flat angles P-C4'-P energy: -10.009 tors. eta vs tors. theta energy: -26.105 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -289.039491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.039491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.196517 (E_RNA) where: Base-Base interactions energy: -193.492 where: short stacking energy: -81.331 Base-Backbone interact. energy: -1.154 local terms energy: -94.550495 where: bonds (distance) C4'-P energy: -15.624 bonds (distance) P-C4' energy: -18.132 flat angles C4'-P-C4' energy: -19.297 flat angles P-C4'-P energy: -15.682 tors. eta vs tors. theta energy: -25.816 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -271.755750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.755750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.936246 (E_RNA) where: Base-Base interactions energy: -192.946 where: short stacking energy: -75.658 Base-Backbone interact. energy: -0.286 local terms energy: -78.704134 where: bonds (distance) C4'-P energy: -11.218 bonds (distance) P-C4' energy: -18.282 flat angles C4'-P-C4' energy: -16.024 flat angles P-C4'-P energy: -7.551 tors. eta vs tors. theta energy: -25.629 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: 4 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -271.302748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.302748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.650606 (E_RNA) where: Base-Base interactions energy: -192.825 where: short stacking energy: -88.229 Base-Backbone interact. energy: -0.878 local terms energy: -77.948162 where: bonds (distance) C4'-P energy: -9.699 bonds (distance) P-C4' energy: -15.267 flat angles C4'-P-C4' energy: -18.075 flat angles P-C4'-P energy: -6.382 tors. eta vs tors. theta energy: -28.525 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -264.626348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.626348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.007491 (E_RNA) where: Base-Base interactions energy: -179.778 where: short stacking energy: -71.125 Base-Backbone interact. energy: -0.362 local terms energy: -84.867739 where: bonds (distance) C4'-P energy: -16.061 bonds (distance) P-C4' energy: -15.637 flat angles C4'-P-C4' energy: -15.806 flat angles P-C4'-P energy: -13.491 tors. eta vs tors. theta energy: -23.873 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -297.286048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.286048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.304125 (E_RNA) where: Base-Base interactions energy: -209.155 where: short stacking energy: -88.167 Base-Backbone interact. energy: -0.185 local terms energy: -87.964367 where: bonds (distance) C4'-P energy: -15.562 bonds (distance) P-C4' energy: -19.414 flat angles C4'-P-C4' energy: -15.831 flat angles P-C4'-P energy: -10.086 tors. eta vs tors. theta energy: -27.071 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: 2, replica: 3 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -295.754837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.754837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.755662 (E_RNA) where: Base-Base interactions energy: -201.367 where: short stacking energy: -85.167 Base-Backbone interact. energy: -0.006 local terms energy: -94.382647 where: bonds (distance) C4'-P energy: -20.118 bonds (distance) P-C4' energy: -16.542 flat angles C4'-P-C4' energy: -20.716 flat angles P-C4'-P energy: -11.323 tors. eta vs tors. theta energy: -25.684 Dist. restrs. and SS energy: 0.001 (S_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: 179 Temperature: 1.000000 Total energy: -301.058019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.058019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.134705 (E_RNA) where: Base-Base interactions energy: -205.481 where: short stacking energy: -87.859 Base-Backbone interact. energy: -0.002 local terms energy: -95.652132 where: bonds (distance) C4'-P energy: -15.820 bonds (distance) P-C4' energy: -19.489 flat angles C4'-P-C4' energy: -22.399 flat angles P-C4'-P energy: -10.416 tors. eta vs tors. theta energy: -27.528 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -291.181140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.181140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.632785 (E_RNA) where: Base-Base interactions energy: -201.601 where: short stacking energy: -82.445 Base-Backbone interact. energy: 0.080 local terms energy: -90.110960 where: bonds (distance) C4'-P energy: -16.913 bonds (distance) P-C4' energy: -18.905 flat angles C4'-P-C4' energy: -18.971 flat angles P-C4'-P energy: -10.497 tors. eta vs tors. theta energy: -24.826 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: 1 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -289.164056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.164056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.293345 (E_RNA) where: Base-Base interactions energy: -194.104 where: short stacking energy: -81.839 Base-Backbone interact. energy: -0.003 local terms energy: -95.186913 where: bonds (distance) C4'-P energy: -17.215 bonds (distance) P-C4' energy: -18.473 flat angles C4'-P-C4' energy: -20.393 flat angles P-C4'-P energy: -11.951 tors. eta vs tors. theta energy: -27.155 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -282.126848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.126848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.561336 (E_RNA) where: Base-Base interactions energy: -194.942 where: short stacking energy: -86.528 Base-Backbone interact. energy: -0.001 local terms energy: -87.618133 where: bonds (distance) C4'-P energy: -15.755 bonds (distance) P-C4' energy: -16.708 flat angles C4'-P-C4' energy: -18.480 flat angles P-C4'-P energy: -12.510 tors. eta vs tors. theta energy: -24.165 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -278.463000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.463000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.530560 (E_RNA) where: Base-Base interactions energy: -196.746 where: short stacking energy: -80.467 Base-Backbone interact. energy: -0.576 local terms energy: -81.208019 where: bonds (distance) C4'-P energy: -16.011 bonds (distance) P-C4' energy: -16.488 flat angles C4'-P-C4' energy: -13.290 flat angles P-C4'-P energy: -10.632 tors. eta vs tors. theta energy: -24.787 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: 8, replica: 6 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -270.148634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.148634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.201459 (E_RNA) where: Base-Base interactions energy: -193.111 where: short stacking energy: -80.440 Base-Backbone interact. energy: -0.004 local terms energy: -77.085908 where: bonds (distance) C4'-P energy: -14.101 bonds (distance) P-C4' energy: -10.600 flat angles C4'-P-C4' energy: -18.195 flat angles P-C4'-P energy: -12.820 tors. eta vs tors. theta energy: -21.370 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: 9, replica: 4 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -270.845922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.845922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.606341 (E_RNA) where: Base-Base interactions energy: -182.565 where: short stacking energy: -78.852 Base-Backbone interact. energy: -0.003 local terms energy: -89.038426 where: bonds (distance) C4'-P energy: -19.426 bonds (distance) P-C4' energy: -15.611 flat angles C4'-P-C4' energy: -18.236 flat angles P-C4'-P energy: -12.450 tors. eta vs tors. theta energy: -23.316 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: 10, replica: 9 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -260.680847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.680847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.092543 (E_RNA) where: Base-Base interactions energy: -183.165 where: short stacking energy: -75.627 Base-Backbone interact. energy: 0.557 local terms energy: -78.483857 where: bonds (distance) C4'-P energy: -16.325 bonds (distance) P-C4' energy: -16.559 flat angles C4'-P-C4' energy: -15.776 flat angles P-C4'-P energy: -6.431 tors. eta vs tors. theta energy: -23.393 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: 1, replica: 3 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -302.419190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.419190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.419190 (E_RNA) where: Base-Base interactions energy: -212.250 where: short stacking energy: -93.313 Base-Backbone interact. energy: -0.010 local terms energy: -90.158930 where: bonds (distance) C4'-P energy: -12.768 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -19.822 flat angles P-C4'-P energy: -10.148 tors. eta vs tors. theta energy: -28.119 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -292.039499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.039499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.536185 (E_RNA) where: Base-Base interactions energy: -198.245 where: short stacking energy: -89.804 Base-Backbone interact. energy: -0.010 local terms energy: -94.281855 where: bonds (distance) C4'-P energy: -19.124 bonds (distance) P-C4' energy: -16.235 flat angles C4'-P-C4' energy: -17.691 flat angles P-C4'-P energy: -15.268 tors. eta vs tors. theta energy: -25.964 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: 3, replica: 2 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -298.247017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.247017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.318262 (E_RNA) where: Base-Base interactions energy: -199.051 where: short stacking energy: -86.775 Base-Backbone interact. energy: -0.003 local terms energy: -99.264447 where: bonds (distance) C4'-P energy: -20.270 bonds (distance) P-C4' energy: -20.401 flat angles C4'-P-C4' energy: -17.894 flat angles P-C4'-P energy: -14.628 tors. eta vs tors. theta energy: -26.071 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: 8 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -282.352623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.352623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.695182 (E_RNA) where: Base-Base interactions energy: -194.752 where: short stacking energy: -79.471 Base-Backbone interact. energy: -0.617 local terms energy: -87.325634 where: bonds (distance) C4'-P energy: -16.804 bonds (distance) P-C4' energy: -17.330 flat angles C4'-P-C4' energy: -18.531 flat angles P-C4'-P energy: -8.746 tors. eta vs tors. theta energy: -25.915 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: 10 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -282.194925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.194925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.525242 (E_RNA) where: Base-Base interactions energy: -192.936 where: short stacking energy: -80.548 Base-Backbone interact. energy: -0.199 local terms energy: -89.389780 where: bonds (distance) C4'-P energy: -17.941 bonds (distance) P-C4' energy: -20.570 flat angles C4'-P-C4' energy: -16.954 flat angles P-C4'-P energy: -12.651 tors. eta vs tors. theta energy: -21.274 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -281.133170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.133170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.210017 (E_RNA) where: Base-Base interactions energy: -188.072 where: short stacking energy: -82.243 Base-Backbone interact. energy: -0.003 local terms energy: -93.134998 where: bonds (distance) C4'-P energy: -17.943 bonds (distance) P-C4' energy: -19.084 flat angles C4'-P-C4' energy: -17.679 flat angles P-C4'-P energy: -14.163 tors. eta vs tors. theta energy: -24.265 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -278.094474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.094474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.182792 (E_RNA) where: Base-Base interactions energy: -192.406 where: short stacking energy: -80.832 Base-Backbone interact. energy: 0.047 local terms energy: -85.823717 where: bonds (distance) C4'-P energy: -13.530 bonds (distance) P-C4' energy: -15.465 flat angles C4'-P-C4' energy: -14.313 flat angles P-C4'-P energy: -15.090 tors. eta vs tors. theta energy: -27.426 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -267.927995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.927995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.410523 (E_RNA) where: Base-Base interactions energy: -181.000 where: short stacking energy: -79.424 Base-Backbone interact. energy: 0.014 local terms energy: -87.424233 where: bonds (distance) C4'-P energy: -18.952 bonds (distance) P-C4' energy: -13.159 flat angles C4'-P-C4' energy: -20.144 flat angles P-C4'-P energy: -10.637 tors. eta vs tors. theta energy: -24.532 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: 4 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -266.172739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.172739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.309752 (E_RNA) where: Base-Base interactions energy: -180.725 where: short stacking energy: -80.776 Base-Backbone interact. energy: -0.645 local terms energy: -84.939298 where: bonds (distance) C4'-P energy: -16.883 bonds (distance) P-C4' energy: -16.754 flat angles C4'-P-C4' energy: -16.689 flat angles P-C4'-P energy: -8.003 tors. eta vs tors. theta energy: -26.611 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: 10, replica: 9 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -221.825238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.825238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.481753 (E_RNA) where: Base-Base interactions energy: -151.503 where: short stacking energy: -71.147 Base-Backbone interact. energy: -0.212 local terms energy: -72.767491 where: bonds (distance) C4'-P energy: -11.605 bonds (distance) P-C4' energy: -13.632 flat angles C4'-P-C4' energy: -16.717 flat angles P-C4'-P energy: -10.145 tors. eta vs tors. theta energy: -20.668 Dist. restrs. and SS energy: 2.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -302.380287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.380287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.511995 (E_RNA) where: Base-Base interactions energy: -207.731 where: short stacking energy: -90.835 Base-Backbone interact. energy: -0.001 local terms energy: -94.780221 where: bonds (distance) C4'-P energy: -15.845 bonds (distance) P-C4' energy: -19.661 flat angles C4'-P-C4' energy: -19.334 flat angles P-C4'-P energy: -13.679 tors. eta vs tors. theta energy: -26.261 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: 2 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -296.442006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.442006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.777776 (E_RNA) where: Base-Base interactions energy: -201.431 where: short stacking energy: -84.801 Base-Backbone interact. energy: -0.600 local terms energy: -94.746188 where: bonds (distance) C4'-P energy: -21.243 bonds (distance) P-C4' energy: -16.872 flat angles C4'-P-C4' energy: -18.388 flat angles P-C4'-P energy: -13.672 tors. eta vs tors. theta energy: -24.571 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: 7 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -293.988884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.988884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.119807 (E_RNA) where: Base-Base interactions energy: -197.893 where: short stacking energy: -84.883 Base-Backbone interact. energy: -0.091 local terms energy: -96.135452 where: bonds (distance) C4'-P energy: -15.584 bonds (distance) P-C4' energy: -19.206 flat angles C4'-P-C4' energy: -20.131 flat angles P-C4'-P energy: -13.723 tors. eta vs tors. theta energy: -27.492 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -291.922628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.922628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.450935 (E_RNA) where: Base-Base interactions energy: -198.283 where: short stacking energy: -90.144 Base-Backbone interact. energy: -0.174 local terms energy: -93.994154 where: bonds (distance) C4'-P energy: -18.230 bonds (distance) P-C4' energy: -16.621 flat angles C4'-P-C4' energy: -20.094 flat angles P-C4'-P energy: -11.275 tors. eta vs tors. theta energy: -27.773 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -291.398198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.398198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.750919 (E_RNA) where: Base-Base interactions energy: -201.592 where: short stacking energy: -89.681 Base-Backbone interact. energy: -0.189 local terms energy: -89.969629 where: bonds (distance) C4'-P energy: -18.228 bonds (distance) P-C4' energy: -17.310 flat angles C4'-P-C4' energy: -18.088 flat angles P-C4'-P energy: -10.802 tors. eta vs tors. theta energy: -25.542 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -281.514643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.514643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.533143 (E_RNA) where: Base-Base interactions energy: -193.318 where: short stacking energy: -80.373 Base-Backbone interact. energy: -0.002 local terms energy: -88.213144 where: bonds (distance) C4'-P energy: -17.100 bonds (distance) P-C4' energy: -17.184 flat angles C4'-P-C4' energy: -19.083 flat angles P-C4'-P energy: -11.877 tors. eta vs tors. theta energy: -22.968 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: 7, replica: 1 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -277.989163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.989163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.161879 (E_RNA) where: Base-Base interactions energy: -191.778 where: short stacking energy: -80.207 Base-Backbone interact. energy: -0.479 local terms energy: -85.904880 where: bonds (distance) C4'-P energy: -11.891 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -19.689 flat angles P-C4'-P energy: -9.013 tors. eta vs tors. theta energy: -24.022 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -277.088956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.088956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.120090 (E_RNA) where: Base-Base interactions energy: -191.818 where: short stacking energy: -80.077 Base-Backbone interact. energy: -0.025 local terms energy: -85.277193 where: bonds (distance) C4'-P energy: -14.681 bonds (distance) P-C4' energy: -17.826 flat angles C4'-P-C4' energy: -16.258 flat angles P-C4'-P energy: -8.978 tors. eta vs tors. theta energy: -27.535 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -265.654023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.654023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.787374 (E_RNA) where: Base-Base interactions energy: -184.392 where: short stacking energy: -77.367 Base-Backbone interact. energy: -0.610 local terms energy: -80.785394 where: bonds (distance) C4'-P energy: -16.205 bonds (distance) P-C4' energy: -12.622 flat angles C4'-P-C4' energy: -15.692 flat angles P-C4'-P energy: -11.279 tors. eta vs tors. theta energy: -24.988 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: 10, replica: 9 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -261.030361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.030361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.505759 (E_RNA) where: Base-Base interactions energy: -184.548 where: short stacking energy: -75.186 Base-Backbone interact. energy: -0.096 local terms energy: -76.862186 where: bonds (distance) C4'-P energy: -15.712 bonds (distance) P-C4' energy: -11.623 flat angles C4'-P-C4' energy: -15.682 flat angles P-C4'-P energy: -11.578 tors. eta vs tors. theta energy: -22.266 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -297.867854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.867854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.936968 (E_RNA) where: Base-Base interactions energy: -201.529 where: short stacking energy: -87.032 Base-Backbone interact. energy: -0.284 local terms energy: -96.123839 where: bonds (distance) C4'-P energy: -15.418 bonds (distance) P-C4' energy: -20.863 flat angles C4'-P-C4' energy: -19.360 flat angles P-C4'-P energy: -14.809 tors. eta vs tors. theta energy: -25.673 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: 2 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -293.952748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.952748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.123621 (E_RNA) where: Base-Base interactions energy: -203.622 where: short stacking energy: -89.784 Base-Backbone interact. energy: -0.001 local terms energy: -90.500888 where: bonds (distance) C4'-P energy: -16.460 bonds (distance) P-C4' energy: -13.145 flat angles C4'-P-C4' energy: -18.964 flat angles P-C4'-P energy: -13.819 tors. eta vs tors. theta energy: -28.113 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -293.134824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.134824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.378882 (E_RNA) where: Base-Base interactions energy: -203.884 where: short stacking energy: -87.115 Base-Backbone interact. energy: -0.002 local terms energy: -89.492751 where: bonds (distance) C4'-P energy: -20.295 bonds (distance) P-C4' energy: -15.240 flat angles C4'-P-C4' energy: -17.839 flat angles P-C4'-P energy: -12.043 tors. eta vs tors. theta energy: -24.075 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: 7 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -295.550833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.550833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.590666 (E_RNA) where: Base-Base interactions energy: -201.564 where: short stacking energy: -88.335 Base-Backbone interact. energy: -0.058 local terms energy: -93.968695 where: bonds (distance) C4'-P energy: -15.591 bonds (distance) P-C4' energy: -16.011 flat angles C4'-P-C4' energy: -21.181 flat angles P-C4'-P energy: -14.802 tors. eta vs tors. theta energy: -26.384 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -298.841666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.841666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.631430 (E_RNA) where: Base-Base interactions energy: -203.197 where: short stacking energy: -90.104 Base-Backbone interact. energy: -0.240 local terms energy: -96.194972 where: bonds (distance) C4'-P energy: -16.945 bonds (distance) P-C4' energy: -18.412 flat angles C4'-P-C4' energy: -20.866 flat angles P-C4'-P energy: -13.169 tors. eta vs tors. theta energy: -26.803 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -279.794399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.794399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.164928 (E_RNA) where: Base-Base interactions energy: -192.287 where: short stacking energy: -85.751 Base-Backbone interact. energy: -0.104 local terms energy: -87.773876 where: bonds (distance) C4'-P energy: -18.030 bonds (distance) P-C4' energy: -16.844 flat angles C4'-P-C4' energy: -15.753 flat angles P-C4'-P energy: -10.390 tors. eta vs tors. theta energy: -26.756 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -278.008925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.008925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.346104 (E_RNA) where: Base-Base interactions energy: -191.073 where: short stacking energy: -79.746 Base-Backbone interact. energy: -0.003 local terms energy: -87.270472 where: bonds (distance) C4'-P energy: -13.815 bonds (distance) P-C4' energy: -15.471 flat angles C4'-P-C4' energy: -20.151 flat angles P-C4'-P energy: -9.938 tors. eta vs tors. theta energy: -27.895 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -269.458339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.458339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.628057 (E_RNA) where: Base-Base interactions energy: -197.365 where: short stacking energy: -85.775 Base-Backbone interact. energy: -0.001 local terms energy: -72.262626 where: bonds (distance) C4'-P energy: -4.026 bonds (distance) P-C4' energy: -14.648 flat angles C4'-P-C4' energy: -18.710 flat angles P-C4'-P energy: -8.042 tors. eta vs tors. theta energy: -26.836 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -269.455531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.455531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.678440 (E_RNA) where: Base-Base interactions energy: -192.913 where: short stacking energy: -81.864 Base-Backbone interact. energy: -0.017 local terms energy: -76.748649 where: bonds (distance) C4'-P energy: -10.931 bonds (distance) P-C4' energy: -13.814 flat angles C4'-P-C4' energy: -19.516 flat angles P-C4'-P energy: -5.755 tors. eta vs tors. theta energy: -26.732 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: 9 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -225.476330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.476330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.208020 (E_RNA) where: Base-Base interactions energy: -144.169 where: short stacking energy: -65.863 Base-Backbone interact. energy: -0.008 local terms energy: -83.031263 where: bonds (distance) C4'-P energy: -11.920 bonds (distance) P-C4' energy: -19.287 flat angles C4'-P-C4' energy: -14.441 flat angles P-C4'-P energy: -15.190 tors. eta vs tors. theta energy: -22.192 Dist. restrs. and SS energy: 1.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -300.139920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.139920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.583331 (E_RNA) where: Base-Base interactions energy: -203.996 where: short stacking energy: -91.603 Base-Backbone interact. energy: -0.544 local terms energy: -96.042671 where: bonds (distance) C4'-P energy: -16.112 bonds (distance) P-C4' energy: -19.715 flat angles C4'-P-C4' energy: -19.965 flat angles P-C4'-P energy: -11.067 tors. eta vs tors. theta energy: -29.185 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -298.451631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.451631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.481128 (E_RNA) where: Base-Base interactions energy: -205.275 where: short stacking energy: -85.656 Base-Backbone interact. energy: -0.021 local terms energy: -93.185484 where: bonds (distance) C4'-P energy: -18.900 bonds (distance) P-C4' energy: -18.988 flat angles C4'-P-C4' energy: -18.387 flat angles P-C4'-P energy: -12.766 tors. eta vs tors. theta energy: -24.145 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: 2 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -294.661334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.661334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.728563 (E_RNA) where: Base-Base interactions energy: -210.557 where: short stacking energy: -87.372 Base-Backbone interact. energy: 1.252 local terms energy: -85.423327 where: bonds (distance) C4'-P energy: -14.436 bonds (distance) P-C4' energy: -17.607 flat angles C4'-P-C4' energy: -20.146 flat angles P-C4'-P energy: -8.601 tors. eta vs tors. theta energy: -24.633 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -293.147495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.147495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.535810 (E_RNA) where: Base-Base interactions energy: -203.688 where: short stacking energy: -94.011 Base-Backbone interact. energy: -0.133 local terms energy: -89.714746 where: bonds (distance) C4'-P energy: -13.978 bonds (distance) P-C4' energy: -17.964 flat angles C4'-P-C4' energy: -20.215 flat angles P-C4'-P energy: -11.805 tors. eta vs tors. theta energy: -25.752 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -291.621701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.621701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.960424 (E_RNA) where: Base-Base interactions energy: -200.964 where: short stacking energy: -83.485 Base-Backbone interact. energy: -0.042 local terms energy: -90.954287 where: bonds (distance) C4'-P energy: -17.274 bonds (distance) P-C4' energy: -14.616 flat angles C4'-P-C4' energy: -18.725 flat angles P-C4'-P energy: -14.352 tors. eta vs tors. theta energy: -25.988 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -286.421521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.421521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.703842 (E_RNA) where: Base-Base interactions energy: -200.019 where: short stacking energy: -85.041 Base-Backbone interact. energy: -0.283 local terms energy: -86.402093 where: bonds (distance) C4'-P energy: -14.919 bonds (distance) P-C4' energy: -13.664 flat angles C4'-P-C4' energy: -19.885 flat angles P-C4'-P energy: -12.043 tors. eta vs tors. theta energy: -25.891 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -282.625945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.625945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.660929 (E_RNA) where: Base-Base interactions energy: -190.587 where: short stacking energy: -83.481 Base-Backbone interact. energy: -0.058 local terms energy: -92.016378 where: bonds (distance) C4'-P energy: -16.784 bonds (distance) P-C4' energy: -19.281 flat angles C4'-P-C4' energy: -18.084 flat angles P-C4'-P energy: -12.868 tors. eta vs tors. theta energy: -25.000 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: 8, replica: 6 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -270.902441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.902441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.386645 (E_RNA) where: Base-Base interactions energy: -188.500 where: short stacking energy: -80.144 Base-Backbone interact. energy: 0.695 local terms energy: -83.581915 where: bonds (distance) C4'-P energy: -16.661 bonds (distance) P-C4' energy: -18.033 flat angles C4'-P-C4' energy: -15.299 flat angles P-C4'-P energy: -11.331 tors. eta vs tors. theta energy: -22.259 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -277.483456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.483456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.604275 (E_RNA) where: Base-Base interactions energy: -191.333 where: short stacking energy: -77.213 Base-Backbone interact. energy: -0.295 local terms energy: -85.976435 where: bonds (distance) C4'-P energy: -15.915 bonds (distance) P-C4' energy: -14.284 flat angles C4'-P-C4' energy: -16.004 flat angles P-C4'-P energy: -12.687 tors. eta vs tors. theta energy: -27.087 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -265.444847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.444847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.539916 (E_RNA) where: Base-Base interactions energy: -179.168 where: short stacking energy: -75.802 Base-Backbone interact. energy: 0.047 local terms energy: -86.418080 where: bonds (distance) C4'-P energy: -17.249 bonds (distance) P-C4' energy: -14.349 flat angles C4'-P-C4' energy: -16.365 flat angles P-C4'-P energy: -14.161 tors. eta vs tors. theta energy: -24.294 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: 1, replica: 10 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -301.634237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.634237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.700028 (E_RNA) where: Base-Base interactions energy: -199.172 where: short stacking energy: -83.913 Base-Backbone interact. energy: -0.002 local terms energy: -102.525191 where: bonds (distance) C4'-P energy: -18.887 bonds (distance) P-C4' energy: -19.883 flat angles C4'-P-C4' energy: -22.734 flat angles P-C4'-P energy: -13.403 tors. eta vs tors. theta energy: -27.619 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: 3 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -295.104992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.104992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.185272 (E_RNA) where: Base-Base interactions energy: -203.981 where: short stacking energy: -87.064 Base-Backbone interact. energy: -0.008 local terms energy: -91.195831 where: bonds (distance) C4'-P energy: -15.327 bonds (distance) P-C4' energy: -17.493 flat angles C4'-P-C4' energy: -22.042 flat angles P-C4'-P energy: -9.992 tors. eta vs tors. theta energy: -26.342 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: 7 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -298.262121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.262121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.600830 (E_RNA) where: Base-Base interactions energy: -207.712 where: short stacking energy: -92.380 Base-Backbone interact. energy: -0.210 local terms energy: -90.678769 where: bonds (distance) C4'-P energy: -15.253 bonds (distance) P-C4' energy: -18.029 flat angles C4'-P-C4' energy: -18.770 flat angles P-C4'-P energy: -10.398 tors. eta vs tors. theta energy: -28.228 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: 2 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -291.318016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.318016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.481458 (E_RNA) where: Base-Base interactions energy: -198.882 where: short stacking energy: -81.965 Base-Backbone interact. energy: -1.007 local terms energy: -91.591973 where: bonds (distance) C4'-P energy: -15.562 bonds (distance) P-C4' energy: -16.339 flat angles C4'-P-C4' energy: -17.560 flat angles P-C4'-P energy: -16.243 tors. eta vs tors. theta energy: -25.888 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -284.892420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.892420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.955413 (E_RNA) where: Base-Base interactions energy: -193.265 where: short stacking energy: -79.849 Base-Backbone interact. energy: -0.105 local terms energy: -91.585327 where: bonds (distance) C4'-P energy: -15.525 bonds (distance) P-C4' energy: -17.511 flat angles C4'-P-C4' energy: -20.484 flat angles P-C4'-P energy: -12.670 tors. eta vs tors. theta energy: -25.396 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: 8 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -281.162805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.162805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.310857 (E_RNA) where: Base-Base interactions energy: -194.136 where: short stacking energy: -81.637 Base-Backbone interact. energy: -0.198 local terms energy: -86.977226 where: bonds (distance) C4'-P energy: -18.370 bonds (distance) P-C4' energy: -16.360 flat angles C4'-P-C4' energy: -19.590 flat angles P-C4'-P energy: -7.623 tors. eta vs tors. theta energy: -25.034 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: 1 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -282.714747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.714747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.993772 (E_RNA) where: Base-Base interactions energy: -200.406 where: short stacking energy: -85.564 Base-Backbone interact. energy: -0.002 local terms energy: -82.586175 where: bonds (distance) C4'-P energy: -15.423 bonds (distance) P-C4' energy: -18.868 flat angles C4'-P-C4' energy: -13.880 flat angles P-C4'-P energy: -7.936 tors. eta vs tors. theta energy: -26.479 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -279.877762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.877762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.193139 (E_RNA) where: Base-Base interactions energy: -191.670 where: short stacking energy: -81.119 Base-Backbone interact. energy: -1.038 local terms energy: -87.485439 where: bonds (distance) C4'-P energy: -13.359 bonds (distance) P-C4' energy: -12.591 flat angles C4'-P-C4' energy: -20.904 flat angles P-C4'-P energy: -15.677 tors. eta vs tors. theta energy: -24.955 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -266.168302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.168302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.543837 (E_RNA) where: Base-Base interactions energy: -181.834 where: short stacking energy: -80.746 Base-Backbone interact. energy: -0.032 local terms energy: -84.677699 where: bonds (distance) C4'-P energy: -18.351 bonds (distance) P-C4' energy: -16.900 flat angles C4'-P-C4' energy: -19.016 flat angles P-C4'-P energy: -6.788 tors. eta vs tors. theta energy: -23.624 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: 10, replica: 4 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -258.316016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.316016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.463050 (E_RNA) where: Base-Base interactions energy: -177.019 where: short stacking energy: -74.733 Base-Backbone interact. energy: -0.002 local terms energy: -81.441843 where: bonds (distance) C4'-P energy: -12.701 bonds (distance) P-C4' energy: -18.580 flat angles C4'-P-C4' energy: -13.848 flat angles P-C4'-P energy: -11.496 tors. eta vs tors. theta energy: -24.817 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -303.306440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.306440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.325997 (E_RNA) where: Base-Base interactions energy: -207.497 where: short stacking energy: -87.409 Base-Backbone interact. energy: -0.017 local terms energy: -95.812039 where: bonds (distance) C4'-P energy: -16.872 bonds (distance) P-C4' energy: -19.031 flat angles C4'-P-C4' energy: -20.135 flat angles P-C4'-P energy: -14.606 tors. eta vs tors. theta energy: -25.168 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -301.037468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.037468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.346468 (E_RNA) where: Base-Base interactions energy: -205.998 where: short stacking energy: -91.617 Base-Backbone interact. energy: -0.097 local terms energy: -95.251424 where: bonds (distance) C4'-P energy: -15.090 bonds (distance) P-C4' energy: -16.452 flat angles C4'-P-C4' energy: -20.508 flat angles P-C4'-P energy: -13.363 tors. eta vs tors. theta energy: -29.839 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: 3 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -291.602917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.602917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.675339 (E_RNA) where: Base-Base interactions energy: -199.563 where: short stacking energy: -85.599 Base-Backbone interact. energy: -0.108 local terms energy: -92.004018 where: bonds (distance) C4'-P energy: -17.641 bonds (distance) P-C4' energy: -15.803 flat angles C4'-P-C4' energy: -19.403 flat angles P-C4'-P energy: -10.098 tors. eta vs tors. theta energy: -29.059 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: 5 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -291.729729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.729729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.789526 (E_RNA) where: Base-Base interactions energy: -202.409 where: short stacking energy: -90.722 Base-Backbone interact. energy: -0.001 local terms energy: -89.379509 where: bonds (distance) C4'-P energy: -18.901 bonds (distance) P-C4' energy: -16.140 flat angles C4'-P-C4' energy: -21.571 flat angles P-C4'-P energy: -6.026 tors. eta vs tors. theta energy: -26.743 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -290.185072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.185072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.401878 (E_RNA) where: Base-Base interactions energy: -195.262 where: short stacking energy: -81.734 Base-Backbone interact. energy: -0.364 local terms energy: -94.776619 where: bonds (distance) C4'-P energy: -20.767 bonds (distance) P-C4' energy: -17.023 flat angles C4'-P-C4' energy: -17.487 flat angles P-C4'-P energy: -11.927 tors. eta vs tors. theta energy: -27.572 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: 1 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -285.082719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.082719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.334433 (E_RNA) where: Base-Base interactions energy: -192.007 where: short stacking energy: -85.989 Base-Backbone interact. energy: 0.434 local terms energy: -93.762009 where: bonds (distance) C4'-P energy: -14.802 bonds (distance) P-C4' energy: -18.669 flat angles C4'-P-C4' energy: -18.231 flat angles P-C4'-P energy: -15.250 tors. eta vs tors. theta energy: -26.810 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: 8 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -277.927693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.927693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.935685 (E_RNA) where: Base-Base interactions energy: -190.394 where: short stacking energy: -76.785 Base-Backbone interact. energy: -0.097 local terms energy: -87.443950 where: bonds (distance) C4'-P energy: -18.229 bonds (distance) P-C4' energy: -19.432 flat angles C4'-P-C4' energy: -15.782 flat angles P-C4'-P energy: -9.222 tors. eta vs tors. theta energy: -24.779 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -274.016069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.016069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.154535 (E_RNA) where: Base-Base interactions energy: -195.153 where: short stacking energy: -79.673 Base-Backbone interact. energy: -0.159 local terms energy: -78.842411 where: bonds (distance) C4'-P energy: -13.302 bonds (distance) P-C4' energy: -14.716 flat angles C4'-P-C4' energy: -14.299 flat angles P-C4'-P energy: -12.186 tors. eta vs tors. theta energy: -24.340 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -262.899437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.899437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.247215 (E_RNA) where: Base-Base interactions energy: -178.745 where: short stacking energy: -75.090 Base-Backbone interact. energy: -0.002 local terms energy: -84.500362 where: bonds (distance) C4'-P energy: -18.034 bonds (distance) P-C4' energy: -14.577 flat angles C4'-P-C4' energy: -15.564 flat angles P-C4'-P energy: -12.377 tors. eta vs tors. theta energy: -23.949 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -259.208086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.208086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.406203 (E_RNA) where: Base-Base interactions energy: -192.457 where: short stacking energy: -81.428 Base-Backbone interact. energy: -0.113 local terms energy: -66.836596 where: bonds (distance) C4'-P energy: -13.082 bonds (distance) P-C4' energy: -11.789 flat angles C4'-P-C4' energy: -10.810 flat angles P-C4'-P energy: -6.951 tors. eta vs tors. theta energy: -24.204 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: 7 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -303.354123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.354123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.708529 (E_RNA) where: Base-Base interactions energy: -209.216 where: short stacking energy: -84.412 Base-Backbone interact. energy: -0.252 local terms energy: -94.240845 where: bonds (distance) C4'-P energy: -14.287 bonds (distance) P-C4' energy: -18.468 flat angles C4'-P-C4' energy: -22.427 flat angles P-C4'-P energy: -11.815 tors. eta vs tors. theta energy: -27.243 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: 10 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -292.697698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.697698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.123182 (E_RNA) where: Base-Base interactions energy: -197.851 where: short stacking energy: -86.558 Base-Backbone interact. energy: -0.097 local terms energy: -95.175410 where: bonds (distance) C4'-P energy: -17.947 bonds (distance) P-C4' energy: -14.969 flat angles C4'-P-C4' energy: -21.108 flat angles P-C4'-P energy: -12.902 tors. eta vs tors. theta energy: -28.250 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -292.867464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.867464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.053142 (E_RNA) where: Base-Base interactions energy: -199.762 where: short stacking energy: -85.928 Base-Backbone interact. energy: -0.763 local terms energy: -92.528563 where: bonds (distance) C4'-P energy: -16.224 bonds (distance) P-C4' energy: -15.455 flat angles C4'-P-C4' energy: -18.853 flat angles P-C4'-P energy: -14.547 tors. eta vs tors. theta energy: -27.449 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -291.906613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.906613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.019023 (E_RNA) where: Base-Base interactions energy: -203.373 where: short stacking energy: -88.116 Base-Backbone interact. energy: -0.104 local terms energy: -88.541775 where: bonds (distance) C4'-P energy: -12.959 bonds (distance) P-C4' energy: -17.163 flat angles C4'-P-C4' energy: -20.253 flat angles P-C4'-P energy: -10.629 tors. eta vs tors. theta energy: -27.537 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -290.573321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.573321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.627379 (E_RNA) where: Base-Base interactions energy: -197.926 where: short stacking energy: -84.418 Base-Backbone interact. energy: -0.633 local terms energy: -92.068370 where: bonds (distance) C4'-P energy: -14.838 bonds (distance) P-C4' energy: -18.446 flat angles C4'-P-C4' energy: -19.837 flat angles P-C4'-P energy: -10.785 tors. eta vs tors. theta energy: -28.163 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: 2 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -284.411325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.411325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.707618 (E_RNA) where: Base-Base interactions energy: -203.864 where: short stacking energy: -88.689 Base-Backbone interact. energy: -0.097 local terms energy: -80.746656 where: bonds (distance) C4'-P energy: -13.384 bonds (distance) P-C4' energy: -9.665 flat angles C4'-P-C4' energy: -18.711 flat angles P-C4'-P energy: -9.384 tors. eta vs tors. theta energy: -29.602 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: 9 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -281.013698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.013698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.087139 (E_RNA) where: Base-Base interactions energy: -190.979 where: short stacking energy: -77.434 Base-Backbone interact. energy: -0.412 local terms energy: -89.696234 where: bonds (distance) C4'-P energy: -13.265 bonds (distance) P-C4' energy: -15.293 flat angles C4'-P-C4' energy: -18.244 flat angles P-C4'-P energy: -14.834 tors. eta vs tors. theta energy: -28.060 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: 8, replica: 8 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -272.897091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.897091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.006802 (E_RNA) where: Base-Base interactions energy: -189.125 where: short stacking energy: -82.407 Base-Backbone interact. energy: -0.343 local terms energy: -83.539131 where: bonds (distance) C4'-P energy: -18.920 bonds (distance) P-C4' energy: -16.129 flat angles C4'-P-C4' energy: -13.463 flat angles P-C4'-P energy: -9.600 tors. eta vs tors. theta energy: -25.427 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: 9, replica: 4 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -222.499569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.499569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.139365 (E_RNA) where: Base-Base interactions energy: -150.057 where: short stacking energy: -56.835 Base-Backbone interact. energy: -0.030 local terms energy: -75.051991 where: bonds (distance) C4'-P energy: -14.800 bonds (distance) P-C4' energy: -14.061 flat angles C4'-P-C4' energy: -17.765 flat angles P-C4'-P energy: -12.111 tors. eta vs tors. theta energy: -16.315 Dist. restrs. and SS energy: 2.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -263.145853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.145853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.407695 (E_RNA) where: Base-Base interactions energy: -178.684 where: short stacking energy: -72.993 Base-Backbone interact. energy: 0.215 local terms energy: -84.938711 where: bonds (distance) C4'-P energy: -12.288 bonds (distance) P-C4' energy: -17.130 flat angles C4'-P-C4' energy: -16.563 flat angles P-C4'-P energy: -15.871 tors. eta vs tors. theta energy: -23.088 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -301.818451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.818451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.088989 (E_RNA) where: Base-Base interactions energy: -210.262 where: short stacking energy: -88.627 Base-Backbone interact. energy: -0.289 local terms energy: -91.537271 where: bonds (distance) C4'-P energy: -19.604 bonds (distance) P-C4' energy: -14.955 flat angles C4'-P-C4' energy: -18.314 flat angles P-C4'-P energy: -11.661 tors. eta vs tors. theta energy: -27.003 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -300.325138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.325138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.394383 (E_RNA) where: Base-Base interactions energy: -209.139 where: short stacking energy: -84.146 Base-Backbone interact. energy: -0.001 local terms energy: -91.253916 where: bonds (distance) C4'-P energy: -16.797 bonds (distance) P-C4' energy: -17.102 flat angles C4'-P-C4' energy: -16.584 flat angles P-C4'-P energy: -14.843 tors. eta vs tors. theta energy: -25.927 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -296.013954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.013954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.201784 (E_RNA) where: Base-Base interactions energy: -204.857 where: short stacking energy: -90.027 Base-Backbone interact. energy: -0.094 local terms energy: -91.251393 where: bonds (distance) C4'-P energy: -18.893 bonds (distance) P-C4' energy: -17.941 flat angles C4'-P-C4' energy: -17.924 flat angles P-C4'-P energy: -9.332 tors. eta vs tors. theta energy: -27.162 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -293.136245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.136245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.181884 (E_RNA) where: Base-Base interactions energy: -199.412 where: short stacking energy: -85.494 Base-Backbone interact. energy: -0.001 local terms energy: -93.768108 where: bonds (distance) C4'-P energy: -19.844 bonds (distance) P-C4' energy: -17.336 flat angles C4'-P-C4' energy: -18.642 flat angles P-C4'-P energy: -11.984 tors. eta vs tors. theta energy: -25.963 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -289.935866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.935866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.047058 (E_RNA) where: Base-Base interactions energy: -199.915 where: short stacking energy: -91.481 Base-Backbone interact. energy: -0.001 local terms energy: -90.131653 where: bonds (distance) C4'-P energy: -17.488 bonds (distance) P-C4' energy: -14.291 flat angles C4'-P-C4' energy: -17.610 flat angles P-C4'-P energy: -13.358 tors. eta vs tors. theta energy: -27.384 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: 2 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -279.303419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.303419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.690110 (E_RNA) where: Base-Base interactions energy: -194.802 where: short stacking energy: -85.662 Base-Backbone interact. energy: -0.004 local terms energy: -84.884544 where: bonds (distance) C4'-P energy: -15.150 bonds (distance) P-C4' energy: -13.212 flat angles C4'-P-C4' energy: -18.932 flat angles P-C4'-P energy: -10.877 tors. eta vs tors. theta energy: -26.713 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: 9 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -275.555288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.555288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.784675 (E_RNA) where: Base-Base interactions energy: -181.984 where: short stacking energy: -76.617 Base-Backbone interact. energy: -0.024 local terms energy: -93.776198 where: bonds (distance) C4'-P energy: -16.769 bonds (distance) P-C4' energy: -18.575 flat angles C4'-P-C4' energy: -20.179 flat angles P-C4'-P energy: -12.894 tors. eta vs tors. theta energy: -25.359 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: 8 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -271.935656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.935656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.358317 (E_RNA) where: Base-Base interactions energy: -185.543 where: short stacking energy: -79.630 Base-Backbone interact. energy: -0.008 local terms energy: -86.807111 where: bonds (distance) C4'-P energy: -13.548 bonds (distance) P-C4' energy: -17.565 flat angles C4'-P-C4' energy: -18.415 flat angles P-C4'-P energy: -12.219 tors. eta vs tors. theta energy: -25.060 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -266.585627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.585627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.947474 (E_RNA) where: Base-Base interactions energy: -185.780 where: short stacking energy: -87.199 Base-Backbone interact. energy: -0.084 local terms energy: -82.082787 where: bonds (distance) C4'-P energy: -15.156 bonds (distance) P-C4' energy: -17.646 flat angles C4'-P-C4' energy: -17.109 flat angles P-C4'-P energy: -9.371 tors. eta vs tors. theta energy: -22.801 Dist. restrs. and SS energy: 1.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -271.558099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.558099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.684715 (E_RNA) where: Base-Base interactions energy: -195.122 where: short stacking energy: -83.566 Base-Backbone interact. energy: -0.005 local terms energy: -76.557378 where: bonds (distance) C4'-P energy: -12.553 bonds (distance) P-C4' energy: -10.034 flat angles C4'-P-C4' energy: -20.551 flat angles P-C4'-P energy: -8.221 tors. eta vs tors. theta energy: -25.198 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: 1, replica: 5 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -302.479880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.479880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.596517 (E_RNA) where: Base-Base interactions energy: -205.736 where: short stacking energy: -89.805 Base-Backbone interact. energy: -0.123 local terms energy: -96.738052 where: bonds (distance) C4'-P energy: -14.951 bonds (distance) P-C4' energy: -19.352 flat angles C4'-P-C4' energy: -20.513 flat angles P-C4'-P energy: -14.760 tors. eta vs tors. theta energy: -27.162 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -294.815454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.815454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.915925 (E_RNA) where: Base-Base interactions energy: -202.139 where: short stacking energy: -90.091 Base-Backbone interact. energy: -0.000 local terms energy: -92.776601 where: bonds (distance) C4'-P energy: -19.075 bonds (distance) P-C4' energy: -19.157 flat angles C4'-P-C4' energy: -19.129 flat angles P-C4'-P energy: -10.737 tors. eta vs tors. theta energy: -24.678 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -293.772351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.772351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.820648 (E_RNA) where: Base-Base interactions energy: -196.726 where: short stacking energy: -83.060 Base-Backbone interact. energy: -0.007 local terms energy: -97.087719 where: bonds (distance) C4'-P energy: -15.566 bonds (distance) P-C4' energy: -21.035 flat angles C4'-P-C4' energy: -19.751 flat angles P-C4'-P energy: -13.446 tors. eta vs tors. theta energy: -27.289 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: 10 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -293.265408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.265408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.471226 (E_RNA) where: Base-Base interactions energy: -195.836 where: short stacking energy: -82.712 Base-Backbone interact. energy: -0.002 local terms energy: -97.633735 where: bonds (distance) C4'-P energy: -16.266 bonds (distance) P-C4' energy: -17.986 flat angles C4'-P-C4' energy: -20.730 flat angles P-C4'-P energy: -13.284 tors. eta vs tors. theta energy: -29.368 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -288.795053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.795053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.111481 (E_RNA) where: Base-Base interactions energy: -202.998 where: short stacking energy: -89.885 Base-Backbone interact. energy: -0.003 local terms energy: -86.110812 where: bonds (distance) C4'-P energy: -11.555 bonds (distance) P-C4' energy: -18.829 flat angles C4'-P-C4' energy: -18.405 flat angles P-C4'-P energy: -12.106 tors. eta vs tors. theta energy: -25.215 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: 1 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -278.156183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.156183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.201378 (E_RNA) where: Base-Base interactions energy: -195.546 where: short stacking energy: -82.344 Base-Backbone interact. energy: -0.645 local terms energy: -82.009968 where: bonds (distance) C4'-P energy: -12.286 bonds (distance) P-C4' energy: -15.152 flat angles C4'-P-C4' energy: -19.252 flat angles P-C4'-P energy: -11.048 tors. eta vs tors. theta energy: -24.272 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: 7, replica: 8 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -276.449356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.449356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.464161 (E_RNA) where: Base-Base interactions energy: -194.325 where: short stacking energy: -85.797 Base-Backbone interact. energy: -0.460 local terms energy: -81.679355 where: bonds (distance) C4'-P energy: -13.588 bonds (distance) P-C4' energy: -13.994 flat angles C4'-P-C4' energy: -16.328 flat angles P-C4'-P energy: -12.406 tors. eta vs tors. theta energy: -25.364 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -273.406022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.406022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.622840 (E_RNA) where: Base-Base interactions energy: -191.708 where: short stacking energy: -74.389 Base-Backbone interact. energy: -0.054 local terms energy: -81.860319 where: bonds (distance) C4'-P energy: -14.416 bonds (distance) P-C4' energy: -21.008 flat angles C4'-P-C4' energy: -16.375 flat angles P-C4'-P energy: -7.155 tors. eta vs tors. theta energy: -22.907 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: 6 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -269.816124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.816124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.031144 (E_RNA) where: Base-Base interactions energy: -188.445 where: short stacking energy: -83.271 Base-Backbone interact. energy: -0.633 local terms energy: -80.953641 where: bonds (distance) C4'-P energy: -14.526 bonds (distance) P-C4' energy: -18.260 flat angles C4'-P-C4' energy: -17.124 flat angles P-C4'-P energy: -6.726 tors. eta vs tors. theta energy: -24.318 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: 188 Temperature: 1.350000 Total energy: -267.416334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.416334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.725903 (E_RNA) where: Base-Base interactions energy: -190.829 where: short stacking energy: -81.948 Base-Backbone interact. energy: -0.260 local terms energy: -76.637652 where: bonds (distance) C4'-P energy: -15.215 bonds (distance) P-C4' energy: -14.687 flat angles C4'-P-C4' energy: -17.587 flat angles P-C4'-P energy: -1.888 tors. eta vs tors. theta energy: -27.260 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -305.388854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.388854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.453178 (E_RNA) where: Base-Base interactions energy: -210.332 where: short stacking energy: -90.815 Base-Backbone interact. energy: -0.328 local terms energy: -94.793291 where: bonds (distance) C4'-P energy: -12.546 bonds (distance) P-C4' energy: -20.527 flat angles C4'-P-C4' energy: -21.148 flat angles P-C4'-P energy: -11.444 tors. eta vs tors. theta energy: -29.129 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: 189 Temperature: 0.950000 Total energy: -297.420779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.420779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.616420 (E_RNA) where: Base-Base interactions energy: -204.021 where: short stacking energy: -87.922 Base-Backbone interact. energy: -0.614 local terms energy: -92.981710 where: bonds (distance) C4'-P energy: -19.293 bonds (distance) P-C4' energy: -19.217 flat angles C4'-P-C4' energy: -14.724 flat angles P-C4'-P energy: -13.596 tors. eta vs tors. theta energy: -26.152 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: 3 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -297.512281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.512281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.740254 (E_RNA) where: Base-Base interactions energy: -203.795 where: short stacking energy: -88.982 Base-Backbone interact. energy: -0.280 local terms energy: -93.666067 where: bonds (distance) C4'-P energy: -18.232 bonds (distance) P-C4' energy: -19.209 flat angles C4'-P-C4' energy: -19.052 flat angles P-C4'-P energy: -10.228 tors. eta vs tors. theta energy: -26.945 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -296.925782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.925782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.145481 (E_RNA) where: Base-Base interactions energy: -200.130 where: short stacking energy: -88.590 Base-Backbone interact. energy: -0.009 local terms energy: -97.006370 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -15.681 flat angles C4'-P-C4' energy: -22.849 flat angles P-C4'-P energy: -14.699 tors. eta vs tors. theta energy: -25.116 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -288.115008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.115008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.170534 (E_RNA) where: Base-Base interactions energy: -198.647 where: short stacking energy: -82.203 Base-Backbone interact. energy: 2.811 local terms energy: -92.335081 where: bonds (distance) C4'-P energy: -18.291 bonds (distance) P-C4' energy: -17.251 flat angles C4'-P-C4' energy: -18.237 flat angles P-C4'-P energy: -10.273 tors. eta vs tors. theta energy: -28.284 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: 6, replica: 1 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -284.236820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.236820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.290877 (E_RNA) where: Base-Base interactions energy: -200.637 where: short stacking energy: -86.586 Base-Backbone interact. energy: -0.139 local terms energy: -83.514963 where: bonds (distance) C4'-P energy: -15.203 bonds (distance) P-C4' energy: -14.236 flat angles C4'-P-C4' energy: -17.564 flat angles P-C4'-P energy: -8.742 tors. eta vs tors. theta energy: -27.770 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: 7, replica: 8 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -277.728039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.728039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.972934 (E_RNA) where: Base-Base interactions energy: -190.067 where: short stacking energy: -81.171 Base-Backbone interact. energy: -0.002 local terms energy: -87.904574 where: bonds (distance) C4'-P energy: -16.071 bonds (distance) P-C4' energy: -17.401 flat angles C4'-P-C4' energy: -18.047 flat angles P-C4'-P energy: -7.630 tors. eta vs tors. theta energy: -28.755 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -269.049871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.049871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.350602 (E_RNA) where: Base-Base interactions energy: -193.424 where: short stacking energy: -82.144 Base-Backbone interact. energy: 0.040 local terms energy: -75.966009 where: bonds (distance) C4'-P energy: -8.277 bonds (distance) P-C4' energy: -15.483 flat angles C4'-P-C4' energy: -18.207 flat angles P-C4'-P energy: -10.223 tors. eta vs tors. theta energy: -23.776 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -244.401066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.401066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.714982 (E_RNA) where: Base-Base interactions energy: -177.269 where: short stacking energy: -67.899 Base-Backbone interact. energy: -0.096 local terms energy: -67.349559 where: bonds (distance) C4'-P energy: -9.021 bonds (distance) P-C4' energy: -13.263 flat angles C4'-P-C4' energy: -17.548 flat angles P-C4'-P energy: -5.297 tors. eta vs tors. theta energy: -22.221 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -264.549895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.549895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.645371 (E_RNA) where: Base-Base interactions energy: -186.133 where: short stacking energy: -73.732 Base-Backbone interact. energy: 0.181 local terms energy: -78.692975 where: bonds (distance) C4'-P energy: -13.090 bonds (distance) P-C4' energy: -18.876 flat angles C4'-P-C4' energy: -15.139 flat angles P-C4'-P energy: -10.106 tors. eta vs tors. theta energy: -21.481 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: 1, replica: 7 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -291.209014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.209014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.566365 (E_RNA) where: Base-Base interactions energy: -197.009 where: short stacking energy: -86.581 Base-Backbone interact. energy: -0.299 local terms energy: -94.258940 where: bonds (distance) C4'-P energy: -16.748 bonds (distance) P-C4' energy: -17.533 flat angles C4'-P-C4' energy: -20.663 flat angles P-C4'-P energy: -12.063 tors. eta vs tors. theta energy: -27.251 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -294.036763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.036763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.103852 (E_RNA) where: Base-Base interactions energy: -200.546 where: short stacking energy: -85.809 Base-Backbone interact. energy: -0.089 local terms energy: -93.468070 where: bonds (distance) C4'-P energy: -13.841 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -20.685 flat angles P-C4'-P energy: -8.630 tors. eta vs tors. theta energy: -29.854 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -293.574168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.574168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.800168 (E_RNA) where: Base-Base interactions energy: -194.597 where: short stacking energy: -81.317 Base-Backbone interact. energy: -0.316 local terms energy: -98.887205 where: bonds (distance) C4'-P energy: -16.727 bonds (distance) P-C4' energy: -20.011 flat angles C4'-P-C4' energy: -18.894 flat angles P-C4'-P energy: -16.676 tors. eta vs tors. theta energy: -26.580 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -288.436312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.436312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.723813 (E_RNA) where: Base-Base interactions energy: -198.924 where: short stacking energy: -85.433 Base-Backbone interact. energy: -0.184 local terms energy: -89.614917 where: bonds (distance) C4'-P energy: -13.075 bonds (distance) P-C4' energy: -18.516 flat angles C4'-P-C4' energy: -19.345 flat angles P-C4'-P energy: -11.898 tors. eta vs tors. theta energy: -26.779 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: 1 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -287.398965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.398965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.519667 (E_RNA) where: Base-Base interactions energy: -197.015 where: short stacking energy: -83.213 Base-Backbone interact. energy: -0.063 local terms energy: -90.441752 where: bonds (distance) C4'-P energy: -18.204 bonds (distance) P-C4' energy: -14.807 flat angles C4'-P-C4' energy: -19.169 flat angles P-C4'-P energy: -10.886 tors. eta vs tors. theta energy: -27.375 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: 10 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -290.944860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.944860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.104870 (E_RNA) where: Base-Base interactions energy: -201.130 where: short stacking energy: -91.737 Base-Backbone interact. energy: -0.001 local terms energy: -89.973244 where: bonds (distance) C4'-P energy: -15.667 bonds (distance) P-C4' energy: -13.866 flat angles C4'-P-C4' energy: -19.553 flat angles P-C4'-P energy: -11.755 tors. eta vs tors. theta energy: -29.133 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: 7, replica: 9 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -275.828145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.828145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.879188 (E_RNA) where: Base-Base interactions energy: -190.162 where: short stacking energy: -80.789 Base-Backbone interact. energy: 0.314 local terms energy: -86.031747 where: bonds (distance) C4'-P energy: -17.651 bonds (distance) P-C4' energy: -15.690 flat angles C4'-P-C4' energy: -14.427 flat angles P-C4'-P energy: -10.484 tors. eta vs tors. theta energy: -27.780 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: 8, replica: 8 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -273.051003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.051003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.517259 (E_RNA) where: Base-Base interactions energy: -192.588 where: short stacking energy: -87.880 Base-Backbone interact. energy: -0.004 local terms energy: -80.925300 where: bonds (distance) C4'-P energy: -18.270 bonds (distance) P-C4' energy: -17.226 flat angles C4'-P-C4' energy: -13.922 flat angles P-C4'-P energy: -5.744 tors. eta vs tors. theta energy: -25.762 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -265.040613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.040613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.716539 (E_RNA) where: Base-Base interactions energy: -184.241 where: short stacking energy: -83.892 Base-Backbone interact. energy: -0.084 local terms energy: -81.391609 where: bonds (distance) C4'-P energy: -11.970 bonds (distance) P-C4' energy: -14.108 flat angles C4'-P-C4' energy: -16.786 flat angles P-C4'-P energy: -13.487 tors. eta vs tors. theta energy: -25.039 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -214.213198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.213198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.957950 (E_RNA) where: Base-Base interactions energy: -144.688 where: short stacking energy: -63.431 Base-Backbone interact. energy: -0.108 local terms energy: -73.161507 where: bonds (distance) C4'-P energy: -16.257 bonds (distance) P-C4' energy: -11.749 flat angles C4'-P-C4' energy: -18.883 flat angles P-C4'-P energy: -9.605 tors. eta vs tors. theta energy: -16.666 Dist. restrs. and SS energy: 3.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -300.809758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.809758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.086235 (E_RNA) where: Base-Base interactions energy: -205.080 where: short stacking energy: -90.301 Base-Backbone interact. energy: -0.337 local terms energy: -95.669323 where: bonds (distance) C4'-P energy: -17.125 bonds (distance) P-C4' energy: -20.315 flat angles C4'-P-C4' energy: -21.083 flat angles P-C4'-P energy: -9.894 tors. eta vs tors. theta energy: -27.252 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -295.957818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.957818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.978895 (E_RNA) where: Base-Base interactions energy: -203.551 where: short stacking energy: -90.082 Base-Backbone interact. energy: -0.001 local terms energy: -92.427295 where: bonds (distance) C4'-P energy: -20.316 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -18.462 flat angles P-C4'-P energy: -10.650 tors. eta vs tors. theta energy: -25.033 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -292.968483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.968483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.125707 (E_RNA) where: Base-Base interactions energy: -203.419 where: short stacking energy: -88.482 Base-Backbone interact. energy: -0.102 local terms energy: -89.605334 where: bonds (distance) C4'-P energy: -17.341 bonds (distance) P-C4' energy: -16.835 flat angles C4'-P-C4' energy: -16.088 flat angles P-C4'-P energy: -12.575 tors. eta vs tors. theta energy: -26.767 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: 191 Temperature: 1.050000 Total energy: -285.653136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.653136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.865716 (E_RNA) where: Base-Base interactions energy: -199.057 where: short stacking energy: -84.117 Base-Backbone interact. energy: -0.995 local terms energy: -85.813840 where: bonds (distance) C4'-P energy: -14.694 bonds (distance) P-C4' energy: -19.194 flat angles C4'-P-C4' energy: -18.376 flat angles P-C4'-P energy: -5.101 tors. eta vs tors. theta energy: -28.449 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: 3 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -292.067715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.067715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.167967 (E_RNA) where: Base-Base interactions energy: -205.343 where: short stacking energy: -92.558 Base-Backbone interact. energy: 0.353 local terms energy: -87.177233 where: bonds (distance) C4'-P energy: -16.388 bonds (distance) P-C4' energy: -16.853 flat angles C4'-P-C4' energy: -16.666 flat angles P-C4'-P energy: -11.681 tors. eta vs tors. theta energy: -25.589 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -280.214950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.214950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.241350 (E_RNA) where: Base-Base interactions energy: -203.088 where: short stacking energy: -86.294 Base-Backbone interact. energy: -0.050 local terms energy: -77.103246 where: bonds (distance) C4'-P energy: -10.911 bonds (distance) P-C4' energy: -16.196 flat angles C4'-P-C4' energy: -17.201 flat angles P-C4'-P energy: -7.854 tors. eta vs tors. theta energy: -24.941 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -274.151330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.151330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.320020 (E_RNA) where: Base-Base interactions energy: -189.692 where: short stacking energy: -88.130 Base-Backbone interact. energy: -0.212 local terms energy: -84.415661 where: bonds (distance) C4'-P energy: -14.699 bonds (distance) P-C4' energy: -14.873 flat angles C4'-P-C4' energy: -16.190 flat angles P-C4'-P energy: -12.182 tors. eta vs tors. theta energy: -26.471 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: 4 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -277.601460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.601460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.712072 (E_RNA) where: Base-Base interactions energy: -186.092 where: short stacking energy: -82.560 Base-Backbone interact. energy: -0.001 local terms energy: -91.619442 where: bonds (distance) C4'-P energy: -15.129 bonds (distance) P-C4' energy: -15.314 flat angles C4'-P-C4' energy: -21.913 flat angles P-C4'-P energy: -12.589 tors. eta vs tors. theta energy: -26.674 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -278.819777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.819777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.018958 (E_RNA) where: Base-Base interactions energy: -197.865 where: short stacking energy: -81.816 Base-Backbone interact. energy: -0.107 local terms energy: -81.047339 where: bonds (distance) C4'-P energy: -12.346 bonds (distance) P-C4' energy: -16.528 flat angles C4'-P-C4' energy: -18.271 flat angles P-C4'-P energy: -10.666 tors. eta vs tors. theta energy: -23.236 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: 10, replica: 6 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -219.186471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.186471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.495751 (E_RNA) where: Base-Base interactions energy: -146.330 where: short stacking energy: -61.651 Base-Backbone interact. energy: -0.345 local terms energy: -75.820672 where: bonds (distance) C4'-P energy: -15.672 bonds (distance) P-C4' energy: -14.377 flat angles C4'-P-C4' energy: -14.346 flat angles P-C4'-P energy: -11.275 tors. eta vs tors. theta energy: -20.150 Dist. restrs. and SS energy: 3.309 (S_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: 192 Temperature: 0.900000 Total energy: -308.165716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.165716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.188427 (E_RNA) where: Base-Base interactions energy: -209.447 where: short stacking energy: -89.792 Base-Backbone interact. energy: -0.101 local terms energy: -98.639925 where: bonds (distance) C4'-P energy: -14.950 bonds (distance) P-C4' energy: -21.492 flat angles C4'-P-C4' energy: -21.394 flat angles P-C4'-P energy: -13.452 tors. eta vs tors. theta energy: -27.352 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -296.541558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.541558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.562110 (E_RNA) where: Base-Base interactions energy: -204.856 where: short stacking energy: -90.073 Base-Backbone interact. energy: -0.020 local terms energy: -91.686157 where: bonds (distance) C4'-P energy: -10.522 bonds (distance) P-C4' energy: -18.885 flat angles C4'-P-C4' energy: -20.371 flat angles P-C4'-P energy: -13.379 tors. eta vs tors. theta energy: -28.529 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -296.172887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.172887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.361161 (E_RNA) where: Base-Base interactions energy: -202.882 where: short stacking energy: -86.133 Base-Backbone interact. energy: -0.001 local terms energy: -93.478043 where: bonds (distance) C4'-P energy: -16.735 bonds (distance) P-C4' energy: -15.721 flat angles C4'-P-C4' energy: -19.327 flat angles P-C4'-P energy: -15.075 tors. eta vs tors. theta energy: -26.620 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -287.652146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.652146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.378398 (E_RNA) where: Base-Base interactions energy: -193.768 where: short stacking energy: -86.109 Base-Backbone interact. energy: 1.540 local terms energy: -96.150832 where: bonds (distance) C4'-P energy: -16.063 bonds (distance) P-C4' energy: -20.162 flat angles C4'-P-C4' energy: -19.945 flat angles P-C4'-P energy: -14.944 tors. eta vs tors. theta energy: -25.037 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: 9 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -259.133598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.133598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.658264 (E_RNA) where: Base-Base interactions energy: -183.602 where: short stacking energy: -78.833 Base-Backbone interact. energy: -0.026 local terms energy: -76.030294 where: bonds (distance) C4'-P energy: -15.735 bonds (distance) P-C4' energy: -9.325 flat angles C4'-P-C4' energy: -17.952 flat angles P-C4'-P energy: -10.852 tors. eta vs tors. theta energy: -22.167 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -283.885308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.885308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.997792 (E_RNA) where: Base-Base interactions energy: -195.508 where: short stacking energy: -86.419 Base-Backbone interact. energy: -0.291 local terms energy: -88.198209 where: bonds (distance) C4'-P energy: -13.737 bonds (distance) P-C4' energy: -11.428 flat angles C4'-P-C4' energy: -21.897 flat angles P-C4'-P energy: -15.505 tors. eta vs tors. theta energy: -25.630 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -278.717630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.717630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.121235 (E_RNA) where: Base-Base interactions energy: -189.343 where: short stacking energy: -86.279 Base-Backbone interact. energy: -0.034 local terms energy: -89.743670 where: bonds (distance) C4'-P energy: -15.179 bonds (distance) P-C4' energy: -16.811 flat angles C4'-P-C4' energy: -19.350 flat angles P-C4'-P energy: -11.192 tors. eta vs tors. theta energy: -27.212 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -277.521518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.521518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.572275 (E_RNA) where: Base-Base interactions energy: -188.667 where: short stacking energy: -81.412 Base-Backbone interact. energy: -0.003 local terms energy: -88.902617 where: bonds (distance) C4'-P energy: -18.441 bonds (distance) P-C4' energy: -18.020 flat angles C4'-P-C4' energy: -15.424 flat angles P-C4'-P energy: -11.479 tors. eta vs tors. theta energy: -25.539 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: 9, replica: 6 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -213.014738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.014738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.857004 (E_RNA) where: Base-Base interactions energy: -149.046 where: short stacking energy: -53.566 Base-Backbone interact. energy: -0.754 local terms energy: -64.056614 where: bonds (distance) C4'-P energy: -15.945 bonds (distance) P-C4' energy: -13.117 flat angles C4'-P-C4' energy: -16.389 flat angles P-C4'-P energy: -5.972 tors. eta vs tors. theta energy: -12.633 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: 10, replica: 8 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -262.810145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.810145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.844910 (E_RNA) where: Base-Base interactions energy: -186.195 where: short stacking energy: -78.225 Base-Backbone interact. energy: 1.217 local terms energy: -77.866542 where: bonds (distance) C4'-P energy: -16.284 bonds (distance) P-C4' energy: -11.263 flat angles C4'-P-C4' energy: -14.238 flat angles P-C4'-P energy: -10.364 tors. eta vs tors. theta energy: -25.717 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: 1, replica: 2 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -303.172632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.172632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.504698 (E_RNA) where: Base-Base interactions energy: -202.421 where: short stacking energy: -88.497 Base-Backbone interact. energy: -0.182 local terms energy: -100.902417 where: bonds (distance) C4'-P energy: -20.858 bonds (distance) P-C4' energy: -19.686 flat angles C4'-P-C4' energy: -20.585 flat angles P-C4'-P energy: -11.168 tors. eta vs tors. theta energy: -28.606 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -301.833728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.833728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.880510 (E_RNA) where: Base-Base interactions energy: -212.455 where: short stacking energy: -89.448 Base-Backbone interact. energy: -0.157 local terms energy: -89.268326 where: bonds (distance) C4'-P energy: -13.700 bonds (distance) P-C4' energy: -19.467 flat angles C4'-P-C4' energy: -18.692 flat angles P-C4'-P energy: -14.169 tors. eta vs tors. theta energy: -23.240 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -292.494780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.494780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.599867 (E_RNA) where: Base-Base interactions energy: -199.740 where: short stacking energy: -83.891 Base-Backbone interact. energy: -0.542 local terms energy: -92.318784 where: bonds (distance) C4'-P energy: -15.439 bonds (distance) P-C4' energy: -17.924 flat angles C4'-P-C4' energy: -19.365 flat angles P-C4'-P energy: -14.625 tors. eta vs tors. theta energy: -24.965 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -289.946899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.946899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.161687 (E_RNA) where: Base-Base interactions energy: -202.510 where: short stacking energy: -87.629 Base-Backbone interact. energy: -0.002 local terms energy: -87.649493 where: bonds (distance) C4'-P energy: -15.824 bonds (distance) P-C4' energy: -17.517 flat angles C4'-P-C4' energy: -19.816 flat angles P-C4'-P energy: -10.630 tors. eta vs tors. theta energy: -23.862 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -286.148537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.148537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.378768 (E_RNA) where: Base-Base interactions energy: -195.257 where: short stacking energy: -81.536 Base-Backbone interact. energy: -0.013 local terms energy: -91.109073 where: bonds (distance) C4'-P energy: -17.145 bonds (distance) P-C4' energy: -17.616 flat angles C4'-P-C4' energy: -18.337 flat angles P-C4'-P energy: -12.336 tors. eta vs tors. theta energy: -25.675 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: 193 Temperature: 1.150000 Total energy: -283.515514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.515514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.576809 (E_RNA) where: Base-Base interactions energy: -197.584 where: short stacking energy: -83.536 Base-Backbone interact. energy: -0.282 local terms energy: -85.711354 where: bonds (distance) C4'-P energy: -12.117 bonds (distance) P-C4' energy: -16.585 flat angles C4'-P-C4' energy: -18.290 flat angles P-C4'-P energy: -13.616 tors. eta vs tors. theta energy: -25.104 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -276.446087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.446087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.596099 (E_RNA) where: Base-Base interactions energy: -191.621 where: short stacking energy: -80.168 Base-Backbone interact. energy: -0.314 local terms energy: -84.660936 where: bonds (distance) C4'-P energy: -11.489 bonds (distance) P-C4' energy: -17.306 flat angles C4'-P-C4' energy: -19.809 flat angles P-C4'-P energy: -12.658 tors. eta vs tors. theta energy: -23.398 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -267.327240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.327240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.735772 (E_RNA) where: Base-Base interactions energy: -190.848 where: short stacking energy: -84.628 Base-Backbone interact. energy: -0.002 local terms energy: -76.885541 where: bonds (distance) C4'-P energy: -6.057 bonds (distance) P-C4' energy: -16.110 flat angles C4'-P-C4' energy: -16.959 flat angles P-C4'-P energy: -12.456 tors. eta vs tors. theta energy: -25.304 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: 10 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -273.765585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.765585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.070978 (E_RNA) where: Base-Base interactions energy: -188.465 where: short stacking energy: -80.723 Base-Backbone interact. energy: -0.000 local terms energy: -85.605967 where: bonds (distance) C4'-P energy: -15.687 bonds (distance) P-C4' energy: -16.527 flat angles C4'-P-C4' energy: -13.600 flat angles P-C4'-P energy: -12.411 tors. eta vs tors. theta energy: -27.380 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: 8 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -219.783745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.783745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.018101 (E_RNA) where: Base-Base interactions energy: -147.280 where: short stacking energy: -62.742 Base-Backbone interact. energy: 0.976 local terms energy: -74.714074 where: bonds (distance) C4'-P energy: -15.630 bonds (distance) P-C4' energy: -14.594 flat angles C4'-P-C4' energy: -18.209 flat angles P-C4'-P energy: -10.713 tors. eta vs tors. theta energy: -15.568 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -303.288676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.288676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.398128 (E_RNA) where: Base-Base interactions energy: -206.085 where: short stacking energy: -91.397 Base-Backbone interact. energy: -0.003 local terms energy: -97.309943 where: bonds (distance) C4'-P energy: -19.417 bonds (distance) P-C4' energy: -17.880 flat angles C4'-P-C4' energy: -20.200 flat angles P-C4'-P energy: -10.683 tors. eta vs tors. theta energy: -29.130 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: 2 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -301.187604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.187604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.239327 (E_RNA) where: Base-Base interactions energy: -209.025 where: short stacking energy: -87.958 Base-Backbone interact. energy: -0.001 local terms energy: -92.213432 where: bonds (distance) C4'-P energy: -17.322 bonds (distance) P-C4' energy: -15.682 flat angles C4'-P-C4' energy: -20.335 flat angles P-C4'-P energy: -12.731 tors. eta vs tors. theta energy: -26.144 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: 9 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -293.147941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.147941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.237082 (E_RNA) where: Base-Base interactions energy: -200.536 where: short stacking energy: -81.645 Base-Backbone interact. energy: -0.004 local terms energy: -92.697161 where: bonds (distance) C4'-P energy: -16.929 bonds (distance) P-C4' energy: -19.280 flat angles C4'-P-C4' energy: -19.166 flat angles P-C4'-P energy: -9.857 tors. eta vs tors. theta energy: -27.465 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -287.227652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.227652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.227652 (E_RNA) where: Base-Base interactions energy: -198.606 where: short stacking energy: -85.148 Base-Backbone interact. energy: -0.009 local terms energy: -88.613289 where: bonds (distance) C4'-P energy: -15.554 bonds (distance) P-C4' energy: -16.854 flat angles C4'-P-C4' energy: -20.093 flat angles P-C4'-P energy: -10.639 tors. eta vs tors. theta energy: -25.473 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -280.960343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.960343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.229032 (E_RNA) where: Base-Base interactions energy: -197.129 where: short stacking energy: -83.027 Base-Backbone interact. energy: -0.736 local terms energy: -83.364147 where: bonds (distance) C4'-P energy: -15.607 bonds (distance) P-C4' energy: -19.271 flat angles C4'-P-C4' energy: -14.805 flat angles P-C4'-P energy: -8.850 tors. eta vs tors. theta energy: -24.832 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -291.012573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.012573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.166479 (E_RNA) where: Base-Base interactions energy: -198.261 where: short stacking energy: -88.363 Base-Backbone interact. energy: -0.145 local terms energy: -92.760348 where: bonds (distance) C4'-P energy: -15.372 bonds (distance) P-C4' energy: -18.794 flat angles C4'-P-C4' energy: -17.133 flat angles P-C4'-P energy: -13.063 tors. eta vs tors. theta energy: -28.399 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: 6 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -275.478930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.478930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.778681 (E_RNA) where: Base-Base interactions energy: -195.381 where: short stacking energy: -80.523 Base-Backbone interact. energy: -0.078 local terms energy: -80.320461 where: bonds (distance) C4'-P energy: -16.312 bonds (distance) P-C4' energy: -12.147 flat angles C4'-P-C4' energy: -15.767 flat angles P-C4'-P energy: -9.921 tors. eta vs tors. theta energy: -26.175 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -281.326663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.326663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.599309 (E_RNA) where: Base-Base interactions energy: -188.750 where: short stacking energy: -82.032 Base-Backbone interact. energy: -0.096 local terms energy: -92.753613 where: bonds (distance) C4'-P energy: -17.633 bonds (distance) P-C4' energy: -18.579 flat angles C4'-P-C4' energy: -18.435 flat angles P-C4'-P energy: -8.460 tors. eta vs tors. theta energy: -29.647 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -256.471329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.471329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.265518 (E_RNA) where: Base-Base interactions energy: -181.943 where: short stacking energy: -79.980 Base-Backbone interact. energy: -0.112 local terms energy: -75.210408 where: bonds (distance) C4'-P energy: -16.593 bonds (distance) P-C4' energy: -16.226 flat angles C4'-P-C4' energy: -14.138 flat angles P-C4'-P energy: -7.827 tors. eta vs tors. theta energy: -20.426 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: 10, replica: 8 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -225.732453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.732453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.567768 (E_RNA) where: Base-Base interactions energy: -148.907 where: short stacking energy: -65.039 Base-Backbone interact. energy: 2.740 local terms energy: -85.400249 where: bonds (distance) C4'-P energy: -18.478 bonds (distance) P-C4' energy: -15.695 flat angles C4'-P-C4' energy: -16.134 flat angles P-C4'-P energy: -12.677 tors. eta vs tors. theta energy: -22.416 Dist. restrs. and SS energy: 5.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -301.786569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.786569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.869523 (E_RNA) where: Base-Base interactions energy: -205.033 where: short stacking energy: -90.759 Base-Backbone interact. energy: -0.001 local terms energy: -96.835626 where: bonds (distance) C4'-P energy: -19.065 bonds (distance) P-C4' energy: -20.363 flat angles C4'-P-C4' energy: -20.460 flat angles P-C4'-P energy: -10.262 tors. eta vs tors. theta energy: -26.686 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: 9 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -297.753949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.753949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.968055 (E_RNA) where: Base-Base interactions energy: -203.583 where: short stacking energy: -82.838 Base-Backbone interact. energy: -0.001 local terms energy: -94.384597 where: bonds (distance) C4'-P energy: -18.048 bonds (distance) P-C4' energy: -17.800 flat angles C4'-P-C4' energy: -19.896 flat angles P-C4'-P energy: -13.024 tors. eta vs tors. theta energy: -25.617 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: 2 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -290.051021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.051021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.180154 (E_RNA) where: Base-Base interactions energy: -193.027 where: short stacking energy: -81.563 Base-Backbone interact. energy: -0.153 local terms energy: -97.000182 where: bonds (distance) C4'-P energy: -15.543 bonds (distance) P-C4' energy: -19.468 flat angles C4'-P-C4' energy: -20.480 flat angles P-C4'-P energy: -13.896 tors. eta vs tors. theta energy: -27.614 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -293.332689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.332689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.355306 (E_RNA) where: Base-Base interactions energy: -195.476 where: short stacking energy: -85.159 Base-Backbone interact. energy: -0.025 local terms energy: -97.854053 where: bonds (distance) C4'-P energy: -17.133 bonds (distance) P-C4' energy: -18.426 flat angles C4'-P-C4' energy: -20.522 flat angles P-C4'-P energy: -16.315 tors. eta vs tors. theta energy: -25.459 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -287.424608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.424608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.667967 (E_RNA) where: Base-Base interactions energy: -197.376 where: short stacking energy: -84.575 Base-Backbone interact. energy: -0.004 local terms energy: -90.287763 where: bonds (distance) C4'-P energy: -18.163 bonds (distance) P-C4' energy: -19.580 flat angles C4'-P-C4' energy: -18.933 flat angles P-C4'-P energy: -6.385 tors. eta vs tors. theta energy: -27.227 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -275.652625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.652625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.099285 (E_RNA) where: Base-Base interactions energy: -190.291 where: short stacking energy: -84.699 Base-Backbone interact. energy: -0.080 local terms energy: -85.728299 where: bonds (distance) C4'-P energy: -19.844 bonds (distance) P-C4' energy: -14.789 flat angles C4'-P-C4' energy: -15.599 flat angles P-C4'-P energy: -10.329 tors. eta vs tors. theta energy: -25.166 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -277.056210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.056210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.217968 (E_RNA) where: Base-Base interactions energy: -191.518 where: short stacking energy: -83.441 Base-Backbone interact. energy: -0.102 local terms energy: -85.598152 where: bonds (distance) C4'-P energy: -10.986 bonds (distance) P-C4' energy: -17.393 flat angles C4'-P-C4' energy: -20.500 flat angles P-C4'-P energy: -10.633 tors. eta vs tors. theta energy: -26.087 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -278.142936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.142936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.316529 (E_RNA) where: Base-Base interactions energy: -186.554 where: short stacking energy: -79.332 Base-Backbone interact. energy: -0.001 local terms energy: -91.761269 where: bonds (distance) C4'-P energy: -14.573 bonds (distance) P-C4' energy: -16.438 flat angles C4'-P-C4' energy: -20.143 flat angles P-C4'-P energy: -12.994 tors. eta vs tors. theta energy: -27.614 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -268.419125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.419125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.855475 (E_RNA) where: Base-Base interactions energy: -186.991 where: short stacking energy: -81.174 Base-Backbone interact. energy: -0.000 local terms energy: -81.864623 where: bonds (distance) C4'-P energy: -12.286 bonds (distance) P-C4' energy: -12.868 flat angles C4'-P-C4' energy: -18.657 flat angles P-C4'-P energy: -13.031 tors. eta vs tors. theta energy: -25.023 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: 8 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -251.704667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.704667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.600114 (E_RNA) where: Base-Base interactions energy: -168.456 where: short stacking energy: -74.890 Base-Backbone interact. energy: 1.092 local terms energy: -85.235817 where: bonds (distance) C4'-P energy: -17.414 bonds (distance) P-C4' energy: -15.025 flat angles C4'-P-C4' energy: -18.836 flat angles P-C4'-P energy: -11.700 tors. eta vs tors. theta energy: -22.261 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -301.211444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.211444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.467904 (E_RNA) where: Base-Base interactions energy: -205.160 where: short stacking energy: -87.575 Base-Backbone interact. energy: -0.002 local terms energy: -96.306225 where: bonds (distance) C4'-P energy: -19.748 bonds (distance) P-C4' energy: -19.858 flat angles C4'-P-C4' energy: -16.109 flat angles P-C4'-P energy: -15.698 tors. eta vs tors. theta energy: -24.892 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: 9 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -303.011559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.011559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.026378 (E_RNA) where: Base-Base interactions energy: -204.800 where: short stacking energy: -86.246 Base-Backbone interact. energy: -0.077 local terms energy: -98.148947 where: bonds (distance) C4'-P energy: -19.145 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -20.062 flat angles P-C4'-P energy: -8.763 tors. eta vs tors. theta energy: -28.883 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -291.906185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.906185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.906185 (E_RNA) where: Base-Base interactions energy: -201.644 where: short stacking energy: -87.497 Base-Backbone interact. energy: -0.123 local terms energy: -90.139143 where: bonds (distance) C4'-P energy: -17.719 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -18.193 flat angles P-C4'-P energy: -6.675 tors. eta vs tors. theta energy: -26.723 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: 2 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -292.778091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.778091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.929401 (E_RNA) where: Base-Base interactions energy: -202.391 where: short stacking energy: -87.426 Base-Backbone interact. energy: -0.206 local terms energy: -90.332947 where: bonds (distance) C4'-P energy: -19.127 bonds (distance) P-C4' energy: -12.132 flat angles C4'-P-C4' energy: -20.108 flat angles P-C4'-P energy: -10.752 tors. eta vs tors. theta energy: -28.213 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -284.477779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.477779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.598175 (E_RNA) where: Base-Base interactions energy: -194.833 where: short stacking energy: -84.493 Base-Backbone interact. energy: -0.698 local terms energy: -89.067325 where: bonds (distance) C4'-P energy: -15.944 bonds (distance) P-C4' energy: -15.531 flat angles C4'-P-C4' energy: -20.752 flat angles P-C4'-P energy: -8.311 tors. eta vs tors. theta energy: -28.529 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -286.139047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.139047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.211016 (E_RNA) where: Base-Base interactions energy: -197.245 where: short stacking energy: -80.414 Base-Backbone interact. energy: -0.050 local terms energy: -88.916126 where: bonds (distance) C4'-P energy: -15.133 bonds (distance) P-C4' energy: -19.005 flat angles C4'-P-C4' energy: -17.717 flat angles P-C4'-P energy: -11.463 tors. eta vs tors. theta energy: -25.598 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: 3 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -282.360246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.360246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.556630 (E_RNA) where: Base-Base interactions energy: -196.182 where: short stacking energy: -81.275 Base-Backbone interact. energy: -0.002 local terms energy: -86.372182 where: bonds (distance) C4'-P energy: -16.656 bonds (distance) P-C4' energy: -15.570 flat angles C4'-P-C4' energy: -12.871 flat angles P-C4'-P energy: -12.256 tors. eta vs tors. theta energy: -29.020 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: 6 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -265.688160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.688160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.812348 (E_RNA) where: Base-Base interactions energy: -193.776 where: short stacking energy: -83.398 Base-Backbone interact. energy: -0.115 local terms energy: -71.921559 where: bonds (distance) C4'-P energy: -15.953 bonds (distance) P-C4' energy: -12.444 flat angles C4'-P-C4' energy: -13.008 flat angles P-C4'-P energy: -5.229 tors. eta vs tors. theta energy: -25.288 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -274.023106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.023106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.025301 (E_RNA) where: Base-Base interactions energy: -188.266 where: short stacking energy: -81.199 Base-Backbone interact. energy: -0.099 local terms energy: -85.660277 where: bonds (distance) C4'-P energy: -16.755 bonds (distance) P-C4' energy: -14.541 flat angles C4'-P-C4' energy: -18.416 flat angles P-C4'-P energy: -12.750 tors. eta vs tors. theta energy: -23.198 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -264.481013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.481013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.853708 (E_RNA) where: Base-Base interactions energy: -177.941 where: short stacking energy: -66.875 Base-Backbone interact. energy: -0.480 local terms energy: -86.432122 where: bonds (distance) C4'-P energy: -17.678 bonds (distance) P-C4' energy: -15.677 flat angles C4'-P-C4' energy: -20.759 flat angles P-C4'-P energy: -10.913 tors. eta vs tors. theta energy: -21.405 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: 1, replica: 7 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -295.982903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.982903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.007527 (E_RNA) where: Base-Base interactions energy: -203.401 where: short stacking energy: -85.668 Base-Backbone interact. energy: -0.150 local terms energy: -92.456901 where: bonds (distance) C4'-P energy: -14.818 bonds (distance) P-C4' energy: -18.362 flat angles C4'-P-C4' energy: -18.967 flat angles P-C4'-P energy: -15.391 tors. eta vs tors. theta energy: -24.919 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -296.822814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.822814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.849537 (E_RNA) where: Base-Base interactions energy: -206.715 where: short stacking energy: -88.110 Base-Backbone interact. energy: -0.133 local terms energy: -90.001362 where: bonds (distance) C4'-P energy: -18.809 bonds (distance) P-C4' energy: -19.949 flat angles C4'-P-C4' energy: -17.027 flat angles P-C4'-P energy: -5.641 tors. eta vs tors. theta energy: -28.574 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -296.459356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.459356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.521681 (E_RNA) where: Base-Base interactions energy: -202.620 where: short stacking energy: -87.181 Base-Backbone interact. energy: -0.098 local terms energy: -93.803960 where: bonds (distance) C4'-P energy: -20.569 bonds (distance) P-C4' energy: -15.358 flat angles C4'-P-C4' energy: -20.799 flat angles P-C4'-P energy: -10.431 tors. eta vs tors. theta energy: -26.646 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -293.585872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.585872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.690045 (E_RNA) where: Base-Base interactions energy: -202.730 where: short stacking energy: -90.766 Base-Backbone interact. energy: -0.092 local terms energy: -90.868223 where: bonds (distance) C4'-P energy: -18.135 bonds (distance) P-C4' energy: -17.582 flat angles C4'-P-C4' energy: -19.530 flat angles P-C4'-P energy: -8.518 tors. eta vs tors. theta energy: -27.103 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -284.173476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.173476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.593382 (E_RNA) where: Base-Base interactions energy: -198.740 where: short stacking energy: -87.587 Base-Backbone interact. energy: 2.958 local terms energy: -88.810979 where: bonds (distance) C4'-P energy: -13.479 bonds (distance) P-C4' energy: -14.716 flat angles C4'-P-C4' energy: -20.587 flat angles P-C4'-P energy: -13.278 tors. eta vs tors. theta energy: -26.750 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: 4 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -277.305215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.305215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.348575 (E_RNA) where: Base-Base interactions energy: -191.347 where: short stacking energy: -81.578 Base-Backbone interact. energy: -0.098 local terms energy: -85.903682 where: bonds (distance) C4'-P energy: -14.375 bonds (distance) P-C4' energy: -13.740 flat angles C4'-P-C4' energy: -19.762 flat angles P-C4'-P energy: -12.695 tors. eta vs tors. theta energy: -25.332 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: 7, replica: 3 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -281.662306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.662306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.761873 (E_RNA) where: Base-Base interactions energy: -192.210 where: short stacking energy: -81.426 Base-Backbone interact. energy: -0.020 local terms energy: -89.531954 where: bonds (distance) C4'-P energy: -15.348 bonds (distance) P-C4' energy: -18.399 flat angles C4'-P-C4' energy: -19.983 flat angles P-C4'-P energy: -9.668 tors. eta vs tors. theta energy: -26.133 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: 8, replica: 8 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -256.568278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.568278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.150216 (E_RNA) where: Base-Base interactions energy: -173.149 where: short stacking energy: -69.565 Base-Backbone interact. energy: -0.025 local terms energy: -83.975736 where: bonds (distance) C4'-P energy: -14.373 bonds (distance) P-C4' energy: -15.838 flat angles C4'-P-C4' energy: -14.931 flat angles P-C4'-P energy: -15.341 tors. eta vs tors. theta energy: -23.493 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -267.333335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.333335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.468769 (E_RNA) where: Base-Base interactions energy: -182.497 where: short stacking energy: -73.406 Base-Backbone interact. energy: -0.098 local terms energy: -84.874317 where: bonds (distance) C4'-P energy: -16.229 bonds (distance) P-C4' energy: -17.091 flat angles C4'-P-C4' energy: -14.680 flat angles P-C4'-P energy: -14.456 tors. eta vs tors. theta energy: -22.419 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: 10 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -258.603048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.603048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.199557 (E_RNA) where: Base-Base interactions energy: -185.546 where: short stacking energy: -80.141 Base-Backbone interact. energy: -0.073 local terms energy: -73.580548 where: bonds (distance) C4'-P energy: -10.541 bonds (distance) P-C4' energy: -13.144 flat angles C4'-P-C4' energy: -17.023 flat angles P-C4'-P energy: -9.063 tors. eta vs tors. theta energy: -23.810 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -300.824445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.824445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.981562 (E_RNA) where: Base-Base interactions energy: -206.431 where: short stacking energy: -86.970 Base-Backbone interact. energy: -0.000 local terms energy: -94.550062 where: bonds (distance) C4'-P energy: -19.007 bonds (distance) P-C4' energy: -18.395 flat angles C4'-P-C4' energy: -18.631 flat angles P-C4'-P energy: -12.616 tors. eta vs tors. theta energy: -25.901 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: 7 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -297.296334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.296334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.419856 (E_RNA) where: Base-Base interactions energy: -200.109 where: short stacking energy: -89.951 Base-Backbone interact. energy: -0.077 local terms energy: -97.233833 where: bonds (distance) C4'-P energy: -18.075 bonds (distance) P-C4' energy: -20.642 flat angles C4'-P-C4' energy: -18.193 flat angles P-C4'-P energy: -11.442 tors. eta vs tors. theta energy: -28.881 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: 2 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -298.861589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.861589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.975265 (E_RNA) where: Base-Base interactions energy: -205.881 where: short stacking energy: -89.983 Base-Backbone interact. energy: -0.467 local terms energy: -92.626614 where: bonds (distance) C4'-P energy: -15.397 bonds (distance) P-C4' energy: -18.050 flat angles C4'-P-C4' energy: -19.256 flat angles P-C4'-P energy: -12.500 tors. eta vs tors. theta energy: -27.423 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -293.939846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.939846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.103738 (E_RNA) where: Base-Base interactions energy: -204.942 where: short stacking energy: -89.319 Base-Backbone interact. energy: -0.284 local terms energy: -88.877875 where: bonds (distance) C4'-P energy: -17.679 bonds (distance) P-C4' energy: -17.738 flat angles C4'-P-C4' energy: -17.887 flat angles P-C4'-P energy: -10.318 tors. eta vs tors. theta energy: -25.256 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -284.113686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.113686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.285135 (E_RNA) where: Base-Base interactions energy: -198.914 where: short stacking energy: -80.256 Base-Backbone interact. energy: -0.585 local terms energy: -84.786134 where: bonds (distance) C4'-P energy: -14.247 bonds (distance) P-C4' energy: -17.669 flat angles C4'-P-C4' energy: -17.776 flat angles P-C4'-P energy: -10.402 tors. eta vs tors. theta energy: -24.693 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -281.329198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.329198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.447578 (E_RNA) where: Base-Base interactions energy: -190.210 where: short stacking energy: -82.988 Base-Backbone interact. energy: -0.003 local terms energy: -91.234897 where: bonds (distance) C4'-P energy: -19.524 bonds (distance) P-C4' energy: -15.542 flat angles C4'-P-C4' energy: -19.825 flat angles P-C4'-P energy: -10.201 tors. eta vs tors. theta energy: -26.142 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -279.251788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.251788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.582582 (E_RNA) where: Base-Base interactions energy: -191.241 where: short stacking energy: -80.307 Base-Backbone interact. energy: -0.317 local terms energy: -88.024957 where: bonds (distance) C4'-P energy: -16.789 bonds (distance) P-C4' energy: -14.265 flat angles C4'-P-C4' energy: -16.869 flat angles P-C4'-P energy: -14.647 tors. eta vs tors. theta energy: -25.455 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: 3 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -278.822998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.822998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.422915 (E_RNA) where: Base-Base interactions energy: -189.369 where: short stacking energy: -84.765 Base-Backbone interact. energy: -0.021 local terms energy: -90.033244 where: bonds (distance) C4'-P energy: -13.950 bonds (distance) P-C4' energy: -16.909 flat angles C4'-P-C4' energy: -19.475 flat angles P-C4'-P energy: -12.494 tors. eta vs tors. theta energy: -27.207 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -271.329578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.329578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.742031 (E_RNA) where: Base-Base interactions energy: -186.346 where: short stacking energy: -82.252 Base-Backbone interact. energy: -0.032 local terms energy: -85.363807 where: bonds (distance) C4'-P energy: -18.108 bonds (distance) P-C4' energy: -14.735 flat angles C4'-P-C4' energy: -18.239 flat angles P-C4'-P energy: -8.125 tors. eta vs tors. theta energy: -26.156 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -262.133830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.133830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.847306 (E_RNA) where: Base-Base interactions energy: -188.102 where: short stacking energy: -77.209 Base-Backbone interact. energy: -0.054 local terms energy: -74.691753 where: bonds (distance) C4'-P energy: -13.975 bonds (distance) P-C4' energy: -15.769 flat angles C4'-P-C4' energy: -14.007 flat angles P-C4'-P energy: -7.336 tors. eta vs tors. theta energy: -23.606 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -306.714776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.714776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.794673 (E_RNA) where: Base-Base interactions energy: -204.079 where: short stacking energy: -86.546 Base-Backbone interact. energy: -0.004 local terms energy: -102.711142 where: bonds (distance) C4'-P energy: -20.813 bonds (distance) P-C4' energy: -20.983 flat angles C4'-P-C4' energy: -20.423 flat angles P-C4'-P energy: -14.332 tors. eta vs tors. theta energy: -26.160 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -297.638348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.638348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.688802 (E_RNA) where: Base-Base interactions energy: -201.380 where: short stacking energy: -84.701 Base-Backbone interact. energy: -0.009 local terms energy: -96.300036 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -16.426 flat angles C4'-P-C4' energy: -21.908 flat angles P-C4'-P energy: -10.609 tors. eta vs tors. theta energy: -26.633 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -290.323635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.323635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.395939 (E_RNA) where: Base-Base interactions energy: -196.586 where: short stacking energy: -84.705 Base-Backbone interact. energy: -0.007 local terms energy: -93.803317 where: bonds (distance) C4'-P energy: -17.419 bonds (distance) P-C4' energy: -18.970 flat angles C4'-P-C4' energy: -20.664 flat angles P-C4'-P energy: -11.410 tors. eta vs tors. theta energy: -25.340 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: 5 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -290.089290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.089290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.500271 (E_RNA) where: Base-Base interactions energy: -198.304 where: short stacking energy: -86.222 Base-Backbone interact. energy: -0.001 local terms energy: -92.194605 where: bonds (distance) C4'-P energy: -17.410 bonds (distance) P-C4' energy: -18.768 flat angles C4'-P-C4' energy: -18.609 flat angles P-C4'-P energy: -13.258 tors. eta vs tors. theta energy: -24.150 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -294.893627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.893627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.920466 (E_RNA) where: Base-Base interactions energy: -202.877 where: short stacking energy: -86.380 Base-Backbone interact. energy: 0.313 local terms energy: -92.355955 where: bonds (distance) C4'-P energy: -15.306 bonds (distance) P-C4' energy: -17.784 flat angles C4'-P-C4' energy: -21.356 flat angles P-C4'-P energy: -12.229 tors. eta vs tors. theta energy: -25.681 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -276.966908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.966908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.182330 (E_RNA) where: Base-Base interactions energy: -193.052 where: short stacking energy: -81.594 Base-Backbone interact. energy: -0.259 local terms energy: -83.871258 where: bonds (distance) C4'-P energy: -14.714 bonds (distance) P-C4' energy: -15.694 flat angles C4'-P-C4' energy: -14.914 flat angles P-C4'-P energy: -11.436 tors. eta vs tors. theta energy: -27.114 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: 4 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -282.638817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.638817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.662294 (E_RNA) where: Base-Base interactions energy: -195.170 where: short stacking energy: -86.868 Base-Backbone interact. energy: -0.006 local terms energy: -87.485375 where: bonds (distance) C4'-P energy: -15.533 bonds (distance) P-C4' energy: -16.153 flat angles C4'-P-C4' energy: -19.628 flat angles P-C4'-P energy: -8.029 tors. eta vs tors. theta energy: -28.143 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -272.661077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.661077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.929812 (E_RNA) where: Base-Base interactions energy: -190.436 where: short stacking energy: -83.188 Base-Backbone interact. energy: -0.001 local terms energy: -82.492733 where: bonds (distance) C4'-P energy: -13.630 bonds (distance) P-C4' energy: -17.454 flat angles C4'-P-C4' energy: -15.492 flat angles P-C4'-P energy: -12.053 tors. eta vs tors. theta energy: -23.864 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -270.099712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.099712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.667316 (E_RNA) where: Base-Base interactions energy: -189.593 where: short stacking energy: -81.263 Base-Backbone interact. energy: -0.031 local terms energy: -81.044158 where: bonds (distance) C4'-P energy: -15.749 bonds (distance) P-C4' energy: -14.175 flat angles C4'-P-C4' energy: -19.682 flat angles P-C4'-P energy: -8.213 tors. eta vs tors. theta energy: -23.225 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: 6 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -259.985495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.985495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.691344 (E_RNA) where: Base-Base interactions energy: -177.939 where: short stacking energy: -83.108 Base-Backbone interact. energy: -0.005 local terms energy: -82.747591 where: bonds (distance) C4'-P energy: -15.438 bonds (distance) P-C4' energy: -15.719 flat angles C4'-P-C4' energy: -19.208 flat angles P-C4'-P energy: -6.258 tors. eta vs tors. theta energy: -26.124 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -303.017244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.017244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.142481 (E_RNA) where: Base-Base interactions energy: -208.014 where: short stacking energy: -92.074 Base-Backbone interact. energy: -0.000 local terms energy: -95.128445 where: bonds (distance) C4'-P energy: -16.299 bonds (distance) P-C4' energy: -16.520 flat angles C4'-P-C4' energy: -19.944 flat angles P-C4'-P energy: -14.208 tors. eta vs tors. theta energy: -28.157 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -298.609341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.609341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.668000 (E_RNA) where: Base-Base interactions energy: -212.766 where: short stacking energy: -93.059 Base-Backbone interact. energy: -0.123 local terms energy: -85.779539 where: bonds (distance) C4'-P energy: -15.692 bonds (distance) P-C4' energy: -12.013 flat angles C4'-P-C4' energy: -18.987 flat angles P-C4'-P energy: -11.846 tors. eta vs tors. theta energy: -27.243 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: 200 Temperature: 1.000000 Total energy: -293.540492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.540492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.987554 (E_RNA) where: Base-Base interactions energy: -202.194 where: short stacking energy: -87.032 Base-Backbone interact. energy: -0.006 local terms energy: -91.787951 where: bonds (distance) C4'-P energy: -12.660 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -21.389 flat angles P-C4'-P energy: -9.368 tors. eta vs tors. theta energy: -26.853 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -287.171159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.171159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.359385 (E_RNA) where: Base-Base interactions energy: -201.237 where: short stacking energy: -84.186 Base-Backbone interact. energy: 0.486 local terms energy: -86.607527 where: bonds (distance) C4'-P energy: -13.999 bonds (distance) P-C4' energy: -14.029 flat angles C4'-P-C4' energy: -17.371 flat angles P-C4'-P energy: -14.840 tors. eta vs tors. theta energy: -26.369 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: 200 Temperature: 1.100000 Total energy: -288.978286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.978286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.166401 (E_RNA) where: Base-Base interactions energy: -197.856 where: short stacking energy: -81.987 Base-Backbone interact. energy: -0.211 local terms energy: -91.099348 where: bonds (distance) C4'-P energy: -18.043 bonds (distance) P-C4' energy: -15.803 flat angles C4'-P-C4' energy: -19.873 flat angles P-C4'-P energy: -10.038 tors. eta vs tors. theta energy: -27.342 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: 8 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -283.450278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.450278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.749343 (E_RNA) where: Base-Base interactions energy: -197.018 where: short stacking energy: -85.278 Base-Backbone interact. energy: -0.072 local terms energy: -86.659360 where: bonds (distance) C4'-P energy: -15.957 bonds (distance) P-C4' energy: -18.677 flat angles C4'-P-C4' energy: -18.211 flat angles P-C4'-P energy: -9.057 tors. eta vs tors. theta energy: -24.757 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -279.862794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.862794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.161941 (E_RNA) where: Base-Base interactions energy: -187.894 where: short stacking energy: -81.346 Base-Backbone interact. energy: -0.717 local terms energy: -91.551077 where: bonds (distance) C4'-P energy: -16.397 bonds (distance) P-C4' energy: -16.952 flat angles C4'-P-C4' energy: -21.207 flat angles P-C4'-P energy: -12.199 tors. eta vs tors. theta energy: -24.796 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: 200 Temperature: 1.250000 Total energy: -272.252267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.252267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.328556 (E_RNA) where: Base-Base interactions energy: -193.993 where: short stacking energy: -81.069 Base-Backbone interact. energy: -0.004 local terms energy: -78.331569 where: bonds (distance) C4'-P energy: -17.421 bonds (distance) P-C4' energy: -7.969 flat angles C4'-P-C4' energy: -16.208 flat angles P-C4'-P energy: -10.316 tors. eta vs tors. theta energy: -26.418 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: 6 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -264.913522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.913522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.225727 (E_RNA) where: Base-Base interactions energy: -184.164 where: short stacking energy: -75.948 Base-Backbone interact. energy: -0.043 local terms energy: -81.018950 where: bonds (distance) C4'-P energy: -11.890 bonds (distance) P-C4' energy: -17.186 flat angles C4'-P-C4' energy: -19.117 flat angles P-C4'-P energy: -9.674 tors. eta vs tors. theta energy: -23.152 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -267.774048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.774048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.970289 (E_RNA) where: Base-Base interactions energy: -183.906 where: short stacking energy: -76.219 Base-Backbone interact. energy: -0.006 local terms energy: -84.057533 where: bonds (distance) C4'-P energy: -15.337 bonds (distance) P-C4' energy: -15.040 flat angles C4'-P-C4' energy: -16.719 flat angles P-C4'-P energy: -11.523 tors. eta vs tors. theta energy: -25.439 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: 1 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -307.860233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.860233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.860233 (E_RNA) where: Base-Base interactions energy: -205.303 where: short stacking energy: -89.957 Base-Backbone interact. energy: -0.067 local terms energy: -102.490329 where: bonds (distance) C4'-P energy: -19.304 bonds (distance) P-C4' energy: -22.206 flat angles C4'-P-C4' energy: -19.685 flat angles P-C4'-P energy: -13.137 tors. eta vs tors. theta energy: -28.159 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -303.395349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.395349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.557030 (E_RNA) where: Base-Base interactions energy: -210.146 where: short stacking energy: -92.078 Base-Backbone interact. energy: -0.279 local terms energy: -93.132138 where: bonds (distance) C4'-P energy: -15.753 bonds (distance) P-C4' energy: -18.859 flat angles C4'-P-C4' energy: -18.710 flat angles P-C4'-P energy: -11.482 tors. eta vs tors. theta energy: -28.328 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: 5 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -294.301178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.301178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.500096 (E_RNA) where: Base-Base interactions energy: -204.184 where: short stacking energy: -93.569 Base-Backbone interact. energy: -0.095 local terms energy: -90.221034 where: bonds (distance) C4'-P energy: -15.421 bonds (distance) P-C4' energy: -16.638 flat angles C4'-P-C4' energy: -20.627 flat angles P-C4'-P energy: -9.969 tors. eta vs tors. theta energy: -27.566 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: 7 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -285.917762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.917762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.195637 (E_RNA) where: Base-Base interactions energy: -198.518 where: short stacking energy: -82.108 Base-Backbone interact. energy: -0.308 local terms energy: -87.370006 where: bonds (distance) C4'-P energy: -12.004 bonds (distance) P-C4' energy: -18.854 flat angles C4'-P-C4' energy: -19.396 flat angles P-C4'-P energy: -10.121 tors. eta vs tors. theta energy: -26.995 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: 201 Temperature: 1.100000 Total energy: -278.256763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.256763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.383184 (E_RNA) where: Base-Base interactions energy: -193.779 where: short stacking energy: -76.608 Base-Backbone interact. energy: -0.001 local terms energy: -84.603020 where: bonds (distance) C4'-P energy: -15.445 bonds (distance) P-C4' energy: -14.555 flat angles C4'-P-C4' energy: -15.468 flat angles P-C4'-P energy: -13.219 tors. eta vs tors. theta energy: -25.916 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -286.675145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.675145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.858681 (E_RNA) where: Base-Base interactions energy: -191.860 where: short stacking energy: -77.307 Base-Backbone interact. energy: -0.081 local terms energy: -94.918019 where: bonds (distance) C4'-P energy: -18.957 bonds (distance) P-C4' energy: -17.975 flat angles C4'-P-C4' energy: -21.173 flat angles P-C4'-P energy: -11.654 tors. eta vs tors. theta energy: -25.159 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: 8 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -281.928139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.928139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.346417 (E_RNA) where: Base-Base interactions energy: -187.472 where: short stacking energy: -76.505 Base-Backbone interact. energy: -0.109 local terms energy: -94.765633 where: bonds (distance) C4'-P energy: -18.100 bonds (distance) P-C4' energy: -18.085 flat angles C4'-P-C4' energy: -19.256 flat angles P-C4'-P energy: -11.353 tors. eta vs tors. theta energy: -27.971 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: 8, replica: 6 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -267.033576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.033576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.191515 (E_RNA) where: Base-Base interactions energy: -180.722 where: short stacking energy: -76.256 Base-Backbone interact. energy: -0.688 local terms energy: -85.782083 where: bonds (distance) C4'-P energy: -13.042 bonds (distance) P-C4' energy: -18.278 flat angles C4'-P-C4' energy: -18.764 flat angles P-C4'-P energy: -10.483 tors. eta vs tors. theta energy: -25.215 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: 201 Temperature: 1.300000 Total energy: -262.702790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.702790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.083493 (E_RNA) where: Base-Base interactions energy: -184.849 where: short stacking energy: -80.537 Base-Backbone interact. energy: -0.075 local terms energy: -78.159423 where: bonds (distance) C4'-P energy: -17.094 bonds (distance) P-C4' energy: -5.363 flat angles C4'-P-C4' energy: -20.543 flat angles P-C4'-P energy: -12.879 tors. eta vs tors. theta energy: -22.280 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: 10 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -271.307062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.307062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.327250 (E_RNA) where: Base-Base interactions energy: -185.836 where: short stacking energy: -76.188 Base-Backbone interact. energy: -0.800 local terms energy: -84.691964 where: bonds (distance) C4'-P energy: -14.490 bonds (distance) P-C4' energy: -19.347 flat angles C4'-P-C4' energy: -12.438 flat angles P-C4'-P energy: -12.819 tors. eta vs tors. theta energy: -25.597 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: 1, replica: 1 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -307.031523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.031523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.189436 (E_RNA) where: Base-Base interactions energy: -207.680 where: short stacking energy: -89.193 Base-Backbone interact. energy: -0.281 local terms energy: -99.228237 where: bonds (distance) C4'-P energy: -18.188 bonds (distance) P-C4' energy: -19.874 flat angles C4'-P-C4' energy: -20.735 flat angles P-C4'-P energy: -12.709 tors. eta vs tors. theta energy: -27.722 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: 2 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -294.030091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.030091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.059747 (E_RNA) where: Base-Base interactions energy: -198.560 where: short stacking energy: -84.068 Base-Backbone interact. energy: -0.602 local terms energy: -94.897156 where: bonds (distance) C4'-P energy: -16.588 bonds (distance) P-C4' energy: -19.853 flat angles C4'-P-C4' energy: -19.165 flat angles P-C4'-P energy: -13.180 tors. eta vs tors. theta energy: -26.112 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: 202 Temperature: 1.000000 Total energy: -292.142970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.142970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.341459 (E_RNA) where: Base-Base interactions energy: -199.073 where: short stacking energy: -85.648 Base-Backbone interact. energy: -0.002 local terms energy: -93.266091 where: bonds (distance) C4'-P energy: -17.961 bonds (distance) P-C4' energy: -16.453 flat angles C4'-P-C4' energy: -18.896 flat angles P-C4'-P energy: -13.235 tors. eta vs tors. theta energy: -26.722 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: 5 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -289.596778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.596778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.783855 (E_RNA) where: Base-Base interactions energy: -197.944 where: short stacking energy: -89.445 Base-Backbone interact. energy: -0.130 local terms energy: -91.709642 where: bonds (distance) C4'-P energy: -16.178 bonds (distance) P-C4' energy: -17.845 flat angles C4'-P-C4' energy: -19.548 flat angles P-C4'-P energy: -11.497 tors. eta vs tors. theta energy: -26.642 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -289.990434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.990434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.422484 (E_RNA) where: Base-Base interactions energy: -201.998 where: short stacking energy: -89.436 Base-Backbone interact. energy: -0.001 local terms energy: -88.422821 where: bonds (distance) C4'-P energy: -18.419 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -20.240 flat angles P-C4'-P energy: -3.799 tors. eta vs tors. theta energy: -27.343 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: 9 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -286.748442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.748442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.976092 (E_RNA) where: Base-Base interactions energy: -201.044 where: short stacking energy: -84.528 Base-Backbone interact. energy: -0.052 local terms energy: -85.880241 where: bonds (distance) C4'-P energy: -15.057 bonds (distance) P-C4' energy: -15.423 flat angles C4'-P-C4' energy: -20.344 flat angles P-C4'-P energy: -11.066 tors. eta vs tors. theta energy: -23.990 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -277.218972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.218972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.358301 (E_RNA) where: Base-Base interactions energy: -191.130 where: short stacking energy: -82.499 Base-Backbone interact. energy: -0.043 local terms energy: -86.185582 where: bonds (distance) C4'-P energy: -16.043 bonds (distance) P-C4' energy: -16.698 flat angles C4'-P-C4' energy: -15.394 flat angles P-C4'-P energy: -11.407 tors. eta vs tors. theta energy: -26.644 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -265.751834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.751834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.100506 (E_RNA) where: Base-Base interactions energy: -182.260 where: short stacking energy: -79.243 Base-Backbone interact. energy: -0.145 local terms energy: -83.694831 where: bonds (distance) C4'-P energy: -15.997 bonds (distance) P-C4' energy: -17.177 flat angles C4'-P-C4' energy: -16.835 flat angles P-C4'-P energy: -9.972 tors. eta vs tors. theta energy: -23.714 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -272.658336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.658336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.062530 (E_RNA) where: Base-Base interactions energy: -188.304 where: short stacking energy: -80.340 Base-Backbone interact. energy: -0.245 local terms energy: -84.513835 where: bonds (distance) C4'-P energy: -17.762 bonds (distance) P-C4' energy: -18.635 flat angles C4'-P-C4' energy: -15.593 flat angles P-C4'-P energy: -7.706 tors. eta vs tors. theta energy: -24.817 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: 10, replica: 4 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -260.130794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.130794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.573329 (E_RNA) where: Base-Base interactions energy: -175.062 where: short stacking energy: -78.462 Base-Backbone interact. energy: -0.013 local terms energy: -85.497930 where: bonds (distance) C4'-P energy: -15.555 bonds (distance) P-C4' energy: -17.332 flat angles C4'-P-C4' energy: -18.347 flat angles P-C4'-P energy: -10.827 tors. eta vs tors. theta energy: -23.437 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: 1, replica: 1 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -305.944483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.944483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.956784 (E_RNA) where: Base-Base interactions energy: -210.682 where: short stacking energy: -90.030 Base-Backbone interact. energy: -0.369 local terms energy: -94.906280 where: bonds (distance) C4'-P energy: -17.882 bonds (distance) P-C4' energy: -20.327 flat angles C4'-P-C4' energy: -19.880 flat angles P-C4'-P energy: -10.889 tors. eta vs tors. theta energy: -25.928 Dist. restrs. and SS energy: 0.012 (S_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: 203 Temperature: 0.950000 Total energy: -302.883032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.883032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.526075 (E_RNA) where: Base-Base interactions energy: -207.003 where: short stacking energy: -89.711 Base-Backbone interact. energy: -0.787 local terms energy: -95.735957 where: bonds (distance) C4'-P energy: -20.087 bonds (distance) P-C4' energy: -14.722 flat angles C4'-P-C4' energy: -20.971 flat angles P-C4'-P energy: -11.304 tors. eta vs tors. theta energy: -28.652 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -301.196422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.196422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.306474 (E_RNA) where: Base-Base interactions energy: -202.557 where: short stacking energy: -88.492 Base-Backbone interact. energy: -0.003 local terms energy: -98.746387 where: bonds (distance) C4'-P energy: -18.726 bonds (distance) P-C4' energy: -18.584 flat angles C4'-P-C4' energy: -21.396 flat angles P-C4'-P energy: -13.810 tors. eta vs tors. theta energy: -26.231 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -289.420756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.420756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.488559 (E_RNA) where: Base-Base interactions energy: -200.269 where: short stacking energy: -85.841 Base-Backbone interact. energy: -0.018 local terms energy: -89.201404 where: bonds (distance) C4'-P energy: -18.834 bonds (distance) P-C4' energy: -13.970 flat angles C4'-P-C4' energy: -20.529 flat angles P-C4'-P energy: -10.238 tors. eta vs tors. theta energy: -25.630 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: 5 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -293.946809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.946809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.104422 (E_RNA) where: Base-Base interactions energy: -200.250 where: short stacking energy: -82.905 Base-Backbone interact. energy: -0.725 local terms energy: -93.130147 where: bonds (distance) C4'-P energy: -18.515 bonds (distance) P-C4' energy: -16.902 flat angles C4'-P-C4' energy: -19.004 flat angles P-C4'-P energy: -12.946 tors. eta vs tors. theta energy: -25.763 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: 8 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -281.034529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.034529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.179334 (E_RNA) where: Base-Base interactions energy: -194.806 where: short stacking energy: -81.787 Base-Backbone interact. energy: 1.346 local terms energy: -87.718727 where: bonds (distance) C4'-P energy: -16.232 bonds (distance) P-C4' energy: -15.307 flat angles C4'-P-C4' energy: -19.388 flat angles P-C4'-P energy: -11.226 tors. eta vs tors. theta energy: -25.565 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -284.475676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.475676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.648961 (E_RNA) where: Base-Base interactions energy: -199.074 where: short stacking energy: -77.835 Base-Backbone interact. energy: -0.001 local terms energy: -85.574075 where: bonds (distance) C4'-P energy: -13.297 bonds (distance) P-C4' energy: -14.829 flat angles C4'-P-C4' energy: -15.373 flat angles P-C4'-P energy: -15.538 tors. eta vs tors. theta energy: -26.536 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -275.247751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.247751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.382195 (E_RNA) where: Base-Base interactions energy: -198.780 where: short stacking energy: -82.229 Base-Backbone interact. energy: -0.004 local terms energy: -76.598586 where: bonds (distance) C4'-P energy: -10.457 bonds (distance) P-C4' energy: -17.024 flat angles C4'-P-C4' energy: -12.743 flat angles P-C4'-P energy: -10.046 tors. eta vs tors. theta energy: -26.328 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -269.811646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.811646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.100126 (E_RNA) where: Base-Base interactions energy: -189.340 where: short stacking energy: -72.368 Base-Backbone interact. energy: -0.031 local terms energy: -80.729525 where: bonds (distance) C4'-P energy: -15.939 bonds (distance) P-C4' energy: -11.992 flat angles C4'-P-C4' energy: -17.020 flat angles P-C4'-P energy: -9.494 tors. eta vs tors. theta energy: -26.284 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: 4 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -262.844992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.844992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.991651 (E_RNA) where: Base-Base interactions energy: -182.014 where: short stacking energy: -79.531 Base-Backbone interact. energy: -0.015 local terms energy: -80.962556 where: bonds (distance) C4'-P energy: -11.130 bonds (distance) P-C4' energy: -15.373 flat angles C4'-P-C4' energy: -19.420 flat angles P-C4'-P energy: -10.530 tors. eta vs tors. theta energy: -24.510 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: 1, replica: 7 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -294.627299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.627299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.729735 (E_RNA) where: Base-Base interactions energy: -201.305 where: short stacking energy: -83.013 Base-Backbone interact. energy: -0.160 local terms energy: -93.264590 where: bonds (distance) C4'-P energy: -18.236 bonds (distance) P-C4' energy: -17.095 flat angles C4'-P-C4' energy: -20.254 flat angles P-C4'-P energy: -12.916 tors. eta vs tors. theta energy: -24.764 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -299.195969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.195969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.334930 (E_RNA) where: Base-Base interactions energy: -207.573 where: short stacking energy: -91.298 Base-Backbone interact. energy: -0.073 local terms energy: -91.689531 where: bonds (distance) C4'-P energy: -17.658 bonds (distance) P-C4' energy: -19.810 flat angles C4'-P-C4' energy: -17.506 flat angles P-C4'-P energy: -10.523 tors. eta vs tors. theta energy: -26.193 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: 204 Temperature: 1.000000 Total energy: -298.376830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.376830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.584878 (E_RNA) where: Base-Base interactions energy: -201.560 where: short stacking energy: -86.528 Base-Backbone interact. energy: -0.000 local terms energy: -97.024795 where: bonds (distance) C4'-P energy: -17.968 bonds (distance) P-C4' energy: -19.122 flat angles C4'-P-C4' energy: -20.766 flat angles P-C4'-P energy: -12.016 tors. eta vs tors. theta energy: -27.153 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: 3 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -294.699443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.699443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.706414 (E_RNA) where: Base-Base interactions energy: -206.564 where: short stacking energy: -84.305 Base-Backbone interact. energy: -0.001 local terms energy: -88.141731 where: bonds (distance) C4'-P energy: -15.808 bonds (distance) P-C4' energy: -17.557 flat angles C4'-P-C4' energy: -20.036 flat angles P-C4'-P energy: -7.135 tors. eta vs tors. theta energy: -27.607 Dist. restrs. and SS energy: 0.007 (S_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: 204 Temperature: 1.100000 Total energy: -288.761463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.761463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.872415 (E_RNA) where: Base-Base interactions energy: -190.918 where: short stacking energy: -86.474 Base-Backbone interact. energy: -0.000 local terms energy: -97.953921 where: bonds (distance) C4'-P energy: -18.357 bonds (distance) P-C4' energy: -19.486 flat angles C4'-P-C4' energy: -20.847 flat angles P-C4'-P energy: -12.867 tors. eta vs tors. theta energy: -26.397 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: 204 Temperature: 1.150000 Total energy: -278.699604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.699604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.765625 (E_RNA) where: Base-Base interactions energy: -194.781 where: short stacking energy: -85.868 Base-Backbone interact. energy: 1.295 local terms energy: -85.280077 where: bonds (distance) C4'-P energy: -11.903 bonds (distance) P-C4' energy: -16.358 flat angles C4'-P-C4' energy: -19.742 flat angles P-C4'-P energy: -11.798 tors. eta vs tors. theta energy: -25.479 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: 7, replica: 10 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -274.977151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.977151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.770164 (E_RNA) where: Base-Base interactions energy: -188.474 where: short stacking energy: -85.321 Base-Backbone interact. energy: -0.091 local terms energy: -87.205387 where: bonds (distance) C4'-P energy: -18.308 bonds (distance) P-C4' energy: -16.290 flat angles C4'-P-C4' energy: -16.670 flat angles P-C4'-P energy: -7.388 tors. eta vs tors. theta energy: -28.549 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: 8, replica: 9 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -279.336441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.336441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.561606 (E_RNA) where: Base-Base interactions energy: -200.072 where: short stacking energy: -82.208 Base-Backbone interact. energy: -0.002 local terms energy: -79.487739 where: bonds (distance) C4'-P energy: -13.967 bonds (distance) P-C4' energy: -16.085 flat angles C4'-P-C4' energy: -18.458 flat angles P-C4'-P energy: -4.049 tors. eta vs tors. theta energy: -26.930 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -274.338020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.338020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.592791 (E_RNA) where: Base-Base interactions energy: -185.945 where: short stacking energy: -78.145 Base-Backbone interact. energy: -0.001 local terms energy: -88.647332 where: bonds (distance) C4'-P energy: -15.194 bonds (distance) P-C4' energy: -17.066 flat angles C4'-P-C4' energy: -17.870 flat angles P-C4'-P energy: -11.461 tors. eta vs tors. theta energy: -27.056 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -275.945879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.945879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.053521 (E_RNA) where: Base-Base interactions energy: -186.127 where: short stacking energy: -72.450 Base-Backbone interact. energy: -0.011 local terms energy: -89.915638 where: bonds (distance) C4'-P energy: -15.480 bonds (distance) P-C4' energy: -17.493 flat angles C4'-P-C4' energy: -16.805 flat angles P-C4'-P energy: -14.210 tors. eta vs tors. theta energy: -25.927 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: 1, replica: 7 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -304.355844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.355844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.405083 (E_RNA) where: Base-Base interactions energy: -208.662 where: short stacking energy: -92.244 Base-Backbone interact. energy: 1.446 local terms energy: -97.189195 where: bonds (distance) C4'-P energy: -19.319 bonds (distance) P-C4' energy: -18.326 flat angles C4'-P-C4' energy: -20.479 flat angles P-C4'-P energy: -12.835 tors. eta vs tors. theta energy: -26.230 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -299.594537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.594537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.721670 (E_RNA) where: Base-Base interactions energy: -205.869 where: short stacking energy: -91.815 Base-Backbone interact. energy: -0.001 local terms energy: -93.851495 where: bonds (distance) C4'-P energy: -17.467 bonds (distance) P-C4' energy: -16.522 flat angles C4'-P-C4' energy: -21.452 flat angles P-C4'-P energy: -12.228 tors. eta vs tors. theta energy: -26.182 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -294.475334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.475334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.591097 (E_RNA) where: Base-Base interactions energy: -201.703 where: short stacking energy: -86.249 Base-Backbone interact. energy: -0.007 local terms energy: -92.880634 where: bonds (distance) C4'-P energy: -17.560 bonds (distance) P-C4' energy: -17.729 flat angles C4'-P-C4' energy: -18.828 flat angles P-C4'-P energy: -13.052 tors. eta vs tors. theta energy: -25.712 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: 5 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -289.521594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.521594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.627786 (E_RNA) where: Base-Base interactions energy: -201.205 where: short stacking energy: -88.010 Base-Backbone interact. energy: -0.002 local terms energy: -88.420783 where: bonds (distance) C4'-P energy: -16.660 bonds (distance) P-C4' energy: -16.073 flat angles C4'-P-C4' energy: -18.310 flat angles P-C4'-P energy: -11.090 tors. eta vs tors. theta energy: -26.288 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: 3 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -286.615607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.615607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.848989 (E_RNA) where: Base-Base interactions energy: -199.329 where: short stacking energy: -86.736 Base-Backbone interact. energy: 0.422 local terms energy: -87.942025 where: bonds (distance) C4'-P energy: -13.117 bonds (distance) P-C4' energy: -19.460 flat angles C4'-P-C4' energy: -19.190 flat angles P-C4'-P energy: -9.781 tors. eta vs tors. theta energy: -26.394 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -275.193334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.193334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.680926 (E_RNA) where: Base-Base interactions energy: -183.218 where: short stacking energy: -77.861 Base-Backbone interact. energy: -0.245 local terms energy: -92.217661 where: bonds (distance) C4'-P energy: -12.115 bonds (distance) P-C4' energy: -21.052 flat angles C4'-P-C4' energy: -19.113 flat angles P-C4'-P energy: -14.718 tors. eta vs tors. theta energy: -25.219 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -281.033927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.033927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.364029 (E_RNA) where: Base-Base interactions energy: -192.923 where: short stacking energy: -80.754 Base-Backbone interact. energy: -0.408 local terms energy: -88.033209 where: bonds (distance) C4'-P energy: -20.112 bonds (distance) P-C4' energy: -11.814 flat angles C4'-P-C4' energy: -20.459 flat angles P-C4'-P energy: -11.758 tors. eta vs tors. theta energy: -23.890 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -275.886091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.886091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.158056 (E_RNA) where: Base-Base interactions energy: -198.004 where: short stacking energy: -81.737 Base-Backbone interact. energy: -0.005 local terms energy: -78.150020 where: bonds (distance) C4'-P energy: -14.333 bonds (distance) P-C4' energy: -14.208 flat angles C4'-P-C4' energy: -14.155 flat angles P-C4'-P energy: -6.523 tors. eta vs tors. theta energy: -28.931 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -269.979020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.979020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.026741 (E_RNA) where: Base-Base interactions energy: -190.605 where: short stacking energy: -81.377 Base-Backbone interact. energy: -0.002 local terms energy: -79.420643 where: bonds (distance) C4'-P energy: -12.268 bonds (distance) P-C4' energy: -17.051 flat angles C4'-P-C4' energy: -16.362 flat angles P-C4'-P energy: -9.749 tors. eta vs tors. theta energy: -23.990 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: 10, replica: 6 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -248.540615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.540615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.987754 (E_RNA) where: Base-Base interactions energy: -161.282 where: short stacking energy: -63.799 Base-Backbone interact. energy: -0.175 local terms energy: -87.530519 where: bonds (distance) C4'-P energy: -18.407 bonds (distance) P-C4' energy: -21.544 flat angles C4'-P-C4' energy: -17.875 flat angles P-C4'-P energy: -6.370 tors. eta vs tors. theta energy: -23.335 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: 1 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -303.555534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.555534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.698816 (E_RNA) where: Base-Base interactions energy: -202.950 where: short stacking energy: -86.192 Base-Backbone interact. energy: -0.349 local terms energy: -100.399452 where: bonds (distance) C4'-P energy: -17.380 bonds (distance) P-C4' energy: -19.149 flat angles C4'-P-C4' energy: -19.549 flat angles P-C4'-P energy: -16.152 tors. eta vs tors. theta energy: -28.169 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: 206 Temperature: 0.950000 Total energy: -303.175626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.175626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.266311 (E_RNA) where: Base-Base interactions energy: -211.932 where: short stacking energy: -92.657 Base-Backbone interact. energy: -0.123 local terms energy: -91.212263 where: bonds (distance) C4'-P energy: -13.530 bonds (distance) P-C4' energy: -18.808 flat angles C4'-P-C4' energy: -20.650 flat angles P-C4'-P energy: -11.342 tors. eta vs tors. theta energy: -26.883 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -291.408499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.408499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.753256 (E_RNA) where: Base-Base interactions energy: -202.543 where: short stacking energy: -88.039 Base-Backbone interact. energy: -0.001 local terms energy: -89.210057 where: bonds (distance) C4'-P energy: -16.337 bonds (distance) P-C4' energy: -15.956 flat angles C4'-P-C4' energy: -18.754 flat angles P-C4'-P energy: -12.359 tors. eta vs tors. theta energy: -25.803 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -287.728284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.728284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.814806 (E_RNA) where: Base-Base interactions energy: -198.853 where: short stacking energy: -82.502 Base-Backbone interact. energy: -0.002 local terms energy: -88.959801 where: bonds (distance) C4'-P energy: -13.962 bonds (distance) P-C4' energy: -21.826 flat angles C4'-P-C4' energy: -18.447 flat angles P-C4'-P energy: -10.503 tors. eta vs tors. theta energy: -24.221 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -285.956504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.956504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.110480 (E_RNA) where: Base-Base interactions energy: -195.364 where: short stacking energy: -87.353 Base-Backbone interact. energy: -0.004 local terms energy: -90.743173 where: bonds (distance) C4'-P energy: -18.594 bonds (distance) P-C4' energy: -16.409 flat angles C4'-P-C4' energy: -17.589 flat angles P-C4'-P energy: -13.441 tors. eta vs tors. theta energy: -24.710 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -278.027220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.027220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.039874 (E_RNA) where: Base-Base interactions energy: -194.641 where: short stacking energy: -83.447 Base-Backbone interact. energy: -0.002 local terms energy: -83.396967 where: bonds (distance) C4'-P energy: -16.138 bonds (distance) P-C4' energy: -15.190 flat angles C4'-P-C4' energy: -16.005 flat angles P-C4'-P energy: -11.452 tors. eta vs tors. theta energy: -24.611 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -280.054354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.054354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.129823 (E_RNA) where: Base-Base interactions energy: -195.837 where: short stacking energy: -82.815 Base-Backbone interact. energy: -1.552 local terms energy: -82.741012 where: bonds (distance) C4'-P energy: -16.983 bonds (distance) P-C4' energy: -13.568 flat angles C4'-P-C4' energy: -18.068 flat angles P-C4'-P energy: -9.127 tors. eta vs tors. theta energy: -24.995 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -263.497352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.497352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.716982 (E_RNA) where: Base-Base interactions energy: -178.723 where: short stacking energy: -75.339 Base-Backbone interact. energy: -0.083 local terms energy: -84.911525 where: bonds (distance) C4'-P energy: -12.056 bonds (distance) P-C4' energy: -17.039 flat angles C4'-P-C4' energy: -18.281 flat angles P-C4'-P energy: -10.732 tors. eta vs tors. theta energy: -26.804 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -270.648845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.648845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.925183 (E_RNA) where: Base-Base interactions energy: -182.892 where: short stacking energy: -85.473 Base-Backbone interact. energy: -0.509 local terms energy: -87.524023 where: bonds (distance) C4'-P energy: -18.876 bonds (distance) P-C4' energy: -11.826 flat angles C4'-P-C4' energy: -19.489 flat angles P-C4'-P energy: -13.868 tors. eta vs tors. theta energy: -23.465 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -255.388603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.388603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.475128 (E_RNA) where: Base-Base interactions energy: -176.110 where: short stacking energy: -70.083 Base-Backbone interact. energy: -0.725 local terms energy: -78.640611 where: bonds (distance) C4'-P energy: -14.077 bonds (distance) P-C4' energy: -15.032 flat angles C4'-P-C4' energy: -17.710 flat angles P-C4'-P energy: -8.966 tors. eta vs tors. theta energy: -22.855 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -302.400993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.400993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.480867 (E_RNA) where: Base-Base interactions energy: -211.476 where: short stacking energy: -92.240 Base-Backbone interact. energy: -0.070 local terms energy: -90.934558 where: bonds (distance) C4'-P energy: -15.383 bonds (distance) P-C4' energy: -17.034 flat angles C4'-P-C4' energy: -19.276 flat angles P-C4'-P energy: -11.814 tors. eta vs tors. theta energy: -27.429 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -301.135431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.135431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.534861 (E_RNA) where: Base-Base interactions energy: -212.675 where: short stacking energy: -89.788 Base-Backbone interact. energy: -0.000 local terms energy: -88.859873 where: bonds (distance) C4'-P energy: -18.999 bonds (distance) P-C4' energy: -16.208 flat angles C4'-P-C4' energy: -16.067 flat angles P-C4'-P energy: -12.184 tors. eta vs tors. theta energy: -25.401 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -293.612999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.612999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.724578 (E_RNA) where: Base-Base interactions energy: -204.778 where: short stacking energy: -83.191 Base-Backbone interact. energy: -0.081 local terms energy: -88.865293 where: bonds (distance) C4'-P energy: -14.296 bonds (distance) P-C4' energy: -21.211 flat angles C4'-P-C4' energy: -16.826 flat angles P-C4'-P energy: -10.676 tors. eta vs tors. theta energy: -25.857 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -298.181825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.181825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.266906 (E_RNA) where: Base-Base interactions energy: -204.738 where: short stacking energy: -84.290 Base-Backbone interact. energy: -0.099 local terms energy: -93.430459 where: bonds (distance) C4'-P energy: -16.411 bonds (distance) P-C4' energy: -15.146 flat angles C4'-P-C4' energy: -20.998 flat angles P-C4'-P energy: -11.699 tors. eta vs tors. theta energy: -29.176 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: 3 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -285.156273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.156273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.156273 (E_RNA) where: Base-Base interactions energy: -201.362 where: short stacking energy: -84.550 Base-Backbone interact. energy: -0.098 local terms energy: -83.696179 where: bonds (distance) C4'-P energy: -13.166 bonds (distance) P-C4' energy: -13.854 flat angles C4'-P-C4' energy: -19.475 flat angles P-C4'-P energy: -8.908 tors. eta vs tors. theta energy: -28.293 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: 6, replica: 9 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -294.685006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.685006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.717399 (E_RNA) where: Base-Base interactions energy: -204.883 where: short stacking energy: -86.774 Base-Backbone interact. energy: -0.111 local terms energy: -89.723235 where: bonds (distance) C4'-P energy: -16.203 bonds (distance) P-C4' energy: -17.456 flat angles C4'-P-C4' energy: -18.955 flat angles P-C4'-P energy: -12.275 tors. eta vs tors. theta energy: -24.834 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: 7, replica: 10 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -275.530884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.530884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.044315 (E_RNA) where: Base-Base interactions energy: -193.107 where: short stacking energy: -83.149 Base-Backbone interact. energy: -0.636 local terms energy: -82.301259 where: bonds (distance) C4'-P energy: -14.509 bonds (distance) P-C4' energy: -14.289 flat angles C4'-P-C4' energy: -19.097 flat angles P-C4'-P energy: -5.441 tors. eta vs tors. theta energy: -28.965 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -276.013490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.013490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.279338 (E_RNA) where: Base-Base interactions energy: -188.983 where: short stacking energy: -76.626 Base-Backbone interact. energy: -0.098 local terms energy: -87.197922 where: bonds (distance) C4'-P energy: -17.712 bonds (distance) P-C4' energy: -11.620 flat angles C4'-P-C4' energy: -18.857 flat angles P-C4'-P energy: -13.756 tors. eta vs tors. theta energy: -25.253 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -267.130493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.130493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.377934 (E_RNA) where: Base-Base interactions energy: -184.911 where: short stacking energy: -74.172 Base-Backbone interact. energy: -0.046 local terms energy: -82.420451 where: bonds (distance) C4'-P energy: -14.097 bonds (distance) P-C4' energy: -14.775 flat angles C4'-P-C4' energy: -15.082 flat angles P-C4'-P energy: -13.274 tors. eta vs tors. theta energy: -25.192 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: 10, replica: 4 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -261.526781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.526781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.930236 (E_RNA) where: Base-Base interactions energy: -178.565 where: short stacking energy: -74.489 Base-Backbone interact. energy: -0.102 local terms energy: -84.263444 where: bonds (distance) C4'-P energy: -16.130 bonds (distance) P-C4' energy: -16.321 flat angles C4'-P-C4' energy: -14.857 flat angles P-C4'-P energy: -11.601 tors. eta vs tors. theta energy: -25.353 Dist. restrs. and SS energy: 1.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -300.906572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.906572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.052147 (E_RNA) where: Base-Base interactions energy: -207.608 where: short stacking energy: -85.346 Base-Backbone interact. energy: -0.331 local terms energy: -93.113082 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -17.148 flat angles C4'-P-C4' energy: -19.131 flat angles P-C4'-P energy: -8.558 tors. eta vs tors. theta energy: -26.966 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: 1 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -298.501678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.501678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.537328 (E_RNA) where: Base-Base interactions energy: -206.818 where: short stacking energy: -87.287 Base-Backbone interact. energy: -0.035 local terms energy: -91.684412 where: bonds (distance) C4'-P energy: -17.884 bonds (distance) P-C4' energy: -17.381 flat angles C4'-P-C4' energy: -19.339 flat angles P-C4'-P energy: -11.599 tors. eta vs tors. theta energy: -25.481 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: 2 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -291.288358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.288358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.363034 (E_RNA) where: Base-Base interactions energy: -198.693 where: short stacking energy: -83.531 Base-Backbone interact. energy: -0.083 local terms energy: -92.586544 where: bonds (distance) C4'-P energy: -14.014 bonds (distance) P-C4' energy: -18.290 flat angles C4'-P-C4' energy: -19.236 flat angles P-C4'-P energy: -15.881 tors. eta vs tors. theta energy: -25.165 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -293.166221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.166221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.225017 (E_RNA) where: Base-Base interactions energy: -195.567 where: short stacking energy: -83.746 Base-Backbone interact. energy: -0.090 local terms energy: -97.567499 where: bonds (distance) C4'-P energy: -18.398 bonds (distance) P-C4' energy: -19.511 flat angles C4'-P-C4' energy: -21.189 flat angles P-C4'-P energy: -12.579 tors. eta vs tors. theta energy: -25.891 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -294.695900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.695900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.245692 (E_RNA) where: Base-Base interactions energy: -198.841 where: short stacking energy: -91.673 Base-Backbone interact. energy: -0.001 local terms energy: -96.403213 where: bonds (distance) C4'-P energy: -15.779 bonds (distance) P-C4' energy: -19.178 flat angles C4'-P-C4' energy: -21.270 flat angles P-C4'-P energy: -13.342 tors. eta vs tors. theta energy: -26.834 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -285.166035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.166035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.217460 (E_RNA) where: Base-Base interactions energy: -198.760 where: short stacking energy: -84.020 Base-Backbone interact. energy: -0.048 local terms energy: -86.409399 where: bonds (distance) C4'-P energy: -20.105 bonds (distance) P-C4' energy: -13.287 flat angles C4'-P-C4' energy: -16.690 flat angles P-C4'-P energy: -12.760 tors. eta vs tors. theta energy: -23.568 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -274.280604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.280604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.538391 (E_RNA) where: Base-Base interactions energy: -195.533 where: short stacking energy: -76.536 Base-Backbone interact. energy: -0.007 local terms energy: -78.998526 where: bonds (distance) C4'-P energy: -13.282 bonds (distance) P-C4' energy: -14.127 flat angles C4'-P-C4' energy: -16.732 flat angles P-C4'-P energy: -10.837 tors. eta vs tors. theta energy: -24.020 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -281.732961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.732961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.165614 (E_RNA) where: Base-Base interactions energy: -193.772 where: short stacking energy: -84.301 Base-Backbone interact. energy: -0.127 local terms energy: -88.266578 where: bonds (distance) C4'-P energy: -17.140 bonds (distance) P-C4' energy: -19.827 flat angles C4'-P-C4' energy: -14.687 flat angles P-C4'-P energy: -10.039 tors. eta vs tors. theta energy: -26.573 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -274.140823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.140823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.674979 (E_RNA) where: Base-Base interactions energy: -186.865 where: short stacking energy: -81.461 Base-Backbone interact. energy: -0.025 local terms energy: -87.784931 where: bonds (distance) C4'-P energy: -13.705 bonds (distance) P-C4' energy: -20.817 flat angles C4'-P-C4' energy: -19.912 flat angles P-C4'-P energy: -7.378 tors. eta vs tors. theta energy: -25.973 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -267.588733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.588733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.670728 (E_RNA) where: Base-Base interactions energy: -185.619 where: short stacking energy: -78.519 Base-Backbone interact. energy: -0.001 local terms energy: -82.051018 where: bonds (distance) C4'-P energy: -14.363 bonds (distance) P-C4' energy: -13.589 flat angles C4'-P-C4' energy: -17.495 flat angles P-C4'-P energy: -11.902 tors. eta vs tors. theta energy: -24.702 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: 1, replica: 7 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -304.901533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.901533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.038018 (E_RNA) where: Base-Base interactions energy: -211.983 where: short stacking energy: -91.096 Base-Backbone interact. energy: -0.413 local terms energy: -92.641894 where: bonds (distance) C4'-P energy: -21.673 bonds (distance) P-C4' energy: -15.941 flat angles C4'-P-C4' energy: -16.347 flat angles P-C4'-P energy: -12.409 tors. eta vs tors. theta energy: -26.271 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: 2 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -298.716098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.716098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.771412 (E_RNA) where: Base-Base interactions energy: -202.013 where: short stacking energy: -89.722 Base-Backbone interact. energy: -0.001 local terms energy: -96.757368 where: bonds (distance) C4'-P energy: -17.629 bonds (distance) P-C4' energy: -18.902 flat angles C4'-P-C4' energy: -19.125 flat angles P-C4'-P energy: -15.048 tors. eta vs tors. theta energy: -26.053 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -293.046793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.046793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.229082 (E_RNA) where: Base-Base interactions energy: -198.817 where: short stacking energy: -86.455 Base-Backbone interact. energy: -0.199 local terms energy: -94.212858 where: bonds (distance) C4'-P energy: -18.080 bonds (distance) P-C4' energy: -17.705 flat angles C4'-P-C4' energy: -19.787 flat angles P-C4'-P energy: -11.057 tors. eta vs tors. theta energy: -27.583 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -286.440533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.440533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.461067 (E_RNA) where: Base-Base interactions energy: -195.227 where: short stacking energy: -84.815 Base-Backbone interact. energy: -0.007 local terms energy: -91.227127 where: bonds (distance) C4'-P energy: -15.895 bonds (distance) P-C4' energy: -17.155 flat angles C4'-P-C4' energy: -19.620 flat angles P-C4'-P energy: -10.247 tors. eta vs tors. theta energy: -28.310 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: 5, replica: 3 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -288.506866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.506866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.768256 (E_RNA) where: Base-Base interactions energy: -199.557 where: short stacking energy: -81.853 Base-Backbone interact. energy: -0.036 local terms energy: -89.175735 where: bonds (distance) C4'-P energy: -14.461 bonds (distance) P-C4' energy: -14.121 flat angles C4'-P-C4' energy: -20.314 flat angles P-C4'-P energy: -13.593 tors. eta vs tors. theta energy: -26.687 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: 209 Temperature: 1.150000 Total energy: -275.908838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.908838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.007560 (E_RNA) where: Base-Base interactions energy: -186.689 where: short stacking energy: -81.449 Base-Backbone interact. energy: -0.012 local terms energy: -89.306869 where: bonds (distance) C4'-P energy: -15.558 bonds (distance) P-C4' energy: -17.862 flat angles C4'-P-C4' energy: -14.576 flat angles P-C4'-P energy: -13.899 tors. eta vs tors. theta energy: -27.412 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -279.372291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.372291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.463506 (E_RNA) where: Base-Base interactions energy: -201.157 where: short stacking energy: -87.757 Base-Backbone interact. energy: -0.455 local terms energy: -77.851854 where: bonds (distance) C4'-P energy: -19.243 bonds (distance) P-C4' energy: -12.276 flat angles C4'-P-C4' energy: -11.902 flat angles P-C4'-P energy: -6.557 tors. eta vs tors. theta energy: -27.874 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: 8, replica: 4 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -276.538766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.538766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.745840 (E_RNA) where: Base-Base interactions energy: -192.340 where: short stacking energy: -82.480 Base-Backbone interact. energy: -0.054 local terms energy: -84.351514 where: bonds (distance) C4'-P energy: -15.397 bonds (distance) P-C4' energy: -14.971 flat angles C4'-P-C4' energy: -18.187 flat angles P-C4'-P energy: -9.710 tors. eta vs tors. theta energy: -26.086 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -265.928320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.928320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.425197 (E_RNA) where: Base-Base interactions energy: -185.340 where: short stacking energy: -74.166 Base-Backbone interact. energy: 0.020 local terms energy: -81.105773 where: bonds (distance) C4'-P energy: -15.964 bonds (distance) P-C4' energy: -14.869 flat angles C4'-P-C4' energy: -13.059 flat angles P-C4'-P energy: -10.927 tors. eta vs tors. theta energy: -26.286 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -273.848201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.848201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.910217 (E_RNA) where: Base-Base interactions energy: -189.558 where: short stacking energy: -76.453 Base-Backbone interact. energy: -0.119 local terms energy: -84.232875 where: bonds (distance) C4'-P energy: -12.523 bonds (distance) P-C4' energy: -13.424 flat angles C4'-P-C4' energy: -20.128 flat angles P-C4'-P energy: -13.249 tors. eta vs tors. theta energy: -24.908 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: 1, replica: 2 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -313.151913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.151913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.158102 (E_RNA) where: Base-Base interactions energy: -214.656 where: short stacking energy: -93.687 Base-Backbone interact. energy: -0.073 local terms energy: -98.428314 where: bonds (distance) C4'-P energy: -19.077 bonds (distance) P-C4' energy: -18.718 flat angles C4'-P-C4' energy: -19.937 flat angles P-C4'-P energy: -12.239 tors. eta vs tors. theta energy: -28.457 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -304.177850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.177850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.221246 (E_RNA) where: Base-Base interactions energy: -209.283 where: short stacking energy: -86.819 Base-Backbone interact. energy: -0.003 local terms energy: -94.936124 where: bonds (distance) C4'-P energy: -17.379 bonds (distance) P-C4' energy: -18.598 flat angles C4'-P-C4' energy: -20.718 flat angles P-C4'-P energy: -11.665 tors. eta vs tors. theta energy: -26.576 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -288.014567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.014567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.086707 (E_RNA) where: Base-Base interactions energy: -199.427 where: short stacking energy: -76.916 Base-Backbone interact. energy: -0.165 local terms energy: -88.494321 where: bonds (distance) C4'-P energy: -14.490 bonds (distance) P-C4' energy: -18.738 flat angles C4'-P-C4' energy: -17.555 flat angles P-C4'-P energy: -13.263 tors. eta vs tors. theta energy: -24.449 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: 1 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -294.264646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.264646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.402756 (E_RNA) where: Base-Base interactions energy: -200.499 where: short stacking energy: -85.227 Base-Backbone interact. energy: -0.002 local terms energy: -93.902167 where: bonds (distance) C4'-P energy: -18.295 bonds (distance) P-C4' energy: -18.874 flat angles C4'-P-C4' energy: -20.859 flat angles P-C4'-P energy: -12.786 tors. eta vs tors. theta energy: -23.088 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: 9 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -282.675319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.675319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.719219 (E_RNA) where: Base-Base interactions energy: -195.799 where: short stacking energy: -84.839 Base-Backbone interact. energy: -0.002 local terms energy: -86.918912 where: bonds (distance) C4'-P energy: -19.695 bonds (distance) P-C4' energy: -12.954 flat angles C4'-P-C4' energy: -16.940 flat angles P-C4'-P energy: -12.052 tors. eta vs tors. theta energy: -25.278 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: 210 Temperature: 1.150000 Total energy: -281.616390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.616390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.722944 (E_RNA) where: Base-Base interactions energy: -196.717 where: short stacking energy: -82.895 Base-Backbone interact. energy: -0.538 local terms energy: -84.467708 where: bonds (distance) C4'-P energy: -10.437 bonds (distance) P-C4' energy: -18.206 flat angles C4'-P-C4' energy: -19.076 flat angles P-C4'-P energy: -11.762 tors. eta vs tors. theta energy: -24.986 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -274.556519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.556519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.722928 (E_RNA) where: Base-Base interactions energy: -191.443 where: short stacking energy: -79.067 Base-Backbone interact. energy: -0.691 local terms energy: -82.589089 where: bonds (distance) C4'-P energy: -11.243 bonds (distance) P-C4' energy: -16.049 flat angles C4'-P-C4' energy: -18.791 flat angles P-C4'-P energy: -10.572 tors. eta vs tors. theta energy: -25.935 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: 10 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -276.195515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.195515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.220256 (E_RNA) where: Base-Base interactions energy: -195.259 where: short stacking energy: -80.060 Base-Backbone interact. energy: -0.151 local terms energy: -80.809457 where: bonds (distance) C4'-P energy: -12.293 bonds (distance) P-C4' energy: -15.486 flat angles C4'-P-C4' energy: -16.126 flat angles P-C4'-P energy: -11.272 tors. eta vs tors. theta energy: -25.633 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: 9, replica: 8 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -277.496795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.496795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.649618 (E_RNA) where: Base-Base interactions energy: -185.448 where: short stacking energy: -75.519 Base-Backbone interact. energy: 0.021 local terms energy: -92.222410 where: bonds (distance) C4'-P energy: -18.179 bonds (distance) P-C4' energy: -18.401 flat angles C4'-P-C4' energy: -14.809 flat angles P-C4'-P energy: -14.686 tors. eta vs tors. theta energy: -26.147 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -281.366437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.366437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.409151 (E_RNA) where: Base-Base interactions energy: -192.961 where: short stacking energy: -74.629 Base-Backbone interact. energy: -0.278 local terms energy: -88.170327 where: bonds (distance) C4'-P energy: -15.761 bonds (distance) P-C4' energy: -17.162 flat angles C4'-P-C4' energy: -16.973 flat angles P-C4'-P energy: -11.917 tors. eta vs tors. theta energy: -26.357 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: 1, replica: 2 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -299.899635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.899635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.055848 (E_RNA) where: Base-Base interactions energy: -207.271 where: short stacking energy: -89.943 Base-Backbone interact. energy: -0.000 local terms energy: -92.784560 where: bonds (distance) C4'-P energy: -16.688 bonds (distance) P-C4' energy: -16.978 flat angles C4'-P-C4' energy: -17.340 flat angles P-C4'-P energy: -13.864 tors. eta vs tors. theta energy: -27.915 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -294.671307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.671307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.748005 (E_RNA) where: Base-Base interactions energy: -199.327 where: short stacking energy: -82.323 Base-Backbone interact. energy: -0.001 local terms energy: -95.420678 where: bonds (distance) C4'-P energy: -17.641 bonds (distance) P-C4' energy: -18.393 flat angles C4'-P-C4' energy: -20.858 flat angles P-C4'-P energy: -14.309 tors. eta vs tors. theta energy: -24.220 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -295.722244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.722244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.829934 (E_RNA) where: Base-Base interactions energy: -208.499 where: short stacking energy: -90.766 Base-Backbone interact. energy: -0.094 local terms energy: -87.236989 where: bonds (distance) C4'-P energy: -14.748 bonds (distance) P-C4' energy: -17.725 flat angles C4'-P-C4' energy: -20.989 flat angles P-C4'-P energy: -7.815 tors. eta vs tors. theta energy: -25.959 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -300.612822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.612822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.628462 (E_RNA) where: Base-Base interactions energy: -211.033 where: short stacking energy: -93.885 Base-Backbone interact. energy: -0.001 local terms energy: -89.594621 where: bonds (distance) C4'-P energy: -18.513 bonds (distance) P-C4' energy: -16.112 flat angles C4'-P-C4' energy: -19.804 flat angles P-C4'-P energy: -7.698 tors. eta vs tors. theta energy: -27.467 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: 1 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -290.462654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.462654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.486360 (E_RNA) where: Base-Base interactions energy: -197.747 where: short stacking energy: -82.109 Base-Backbone interact. energy: -0.239 local terms energy: -92.501007 where: bonds (distance) C4'-P energy: -16.465 bonds (distance) P-C4' energy: -18.901 flat angles C4'-P-C4' energy: -18.688 flat angles P-C4'-P energy: -12.343 tors. eta vs tors. theta energy: -26.104 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: 6, replica: 4 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -285.700407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.700407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.791744 (E_RNA) where: Base-Base interactions energy: -197.384 where: short stacking energy: -89.893 Base-Backbone interact. energy: -0.008 local terms energy: -88.399151 where: bonds (distance) C4'-P energy: -15.927 bonds (distance) P-C4' energy: -18.917 flat angles C4'-P-C4' energy: -16.960 flat angles P-C4'-P energy: -10.284 tors. eta vs tors. theta energy: -26.311 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -281.172924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.172924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.435258 (E_RNA) where: Base-Base interactions energy: -198.313 where: short stacking energy: -77.861 Base-Backbone interact. energy: 0.390 local terms energy: -83.512356 where: bonds (distance) C4'-P energy: -11.249 bonds (distance) P-C4' energy: -19.202 flat angles C4'-P-C4' energy: -21.374 flat angles P-C4'-P energy: -4.674 tors. eta vs tors. theta energy: -27.013 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -262.498372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.498372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.981214 (E_RNA) where: Base-Base interactions energy: -185.140 where: short stacking energy: -70.008 Base-Backbone interact. energy: -0.006 local terms energy: -77.835878 where: bonds (distance) C4'-P energy: -8.394 bonds (distance) P-C4' energy: -15.077 flat angles C4'-P-C4' energy: -19.422 flat angles P-C4'-P energy: -8.363 tors. eta vs tors. theta energy: -26.580 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: 10 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -277.284975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.284975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.957924 (E_RNA) where: Base-Base interactions energy: -198.576 where: short stacking energy: -88.323 Base-Backbone interact. energy: -0.018 local terms energy: -79.364258 where: bonds (distance) C4'-P energy: -13.332 bonds (distance) P-C4' energy: -18.545 flat angles C4'-P-C4' energy: -15.040 flat angles P-C4'-P energy: -6.967 tors. eta vs tors. theta energy: -25.481 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -248.661740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.661740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.882028 (E_RNA) where: Base-Base interactions energy: -177.021 where: short stacking energy: -76.634 Base-Backbone interact. energy: -0.003 local terms energy: -71.857670 where: bonds (distance) C4'-P energy: -10.078 bonds (distance) P-C4' energy: -12.072 flat angles C4'-P-C4' energy: -17.037 flat angles P-C4'-P energy: -10.622 tors. eta vs tors. theta energy: -22.049 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: 1, replica: 2 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -306.348089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.348089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.600056 (E_RNA) where: Base-Base interactions energy: -211.335 where: short stacking energy: -91.095 Base-Backbone interact. energy: -0.001 local terms energy: -95.263852 where: bonds (distance) C4'-P energy: -16.288 bonds (distance) P-C4' energy: -18.114 flat angles C4'-P-C4' energy: -19.156 flat angles P-C4'-P energy: -13.340 tors. eta vs tors. theta energy: -28.366 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: 7 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -295.724908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.724908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.951110 (E_RNA) where: Base-Base interactions energy: -198.337 where: short stacking energy: -87.045 Base-Backbone interact. energy: -0.007 local terms energy: -97.607761 where: bonds (distance) C4'-P energy: -16.611 bonds (distance) P-C4' energy: -18.051 flat angles C4'-P-C4' energy: -20.878 flat angles P-C4'-P energy: -14.637 tors. eta vs tors. theta energy: -27.430 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -298.163322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.163322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.213183 (E_RNA) where: Base-Base interactions energy: -205.813 where: short stacking energy: -88.886 Base-Backbone interact. energy: -0.046 local terms energy: -92.354069 where: bonds (distance) C4'-P energy: -11.499 bonds (distance) P-C4' energy: -21.793 flat angles C4'-P-C4' energy: -19.032 flat angles P-C4'-P energy: -10.645 tors. eta vs tors. theta energy: -29.386 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: 5 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -295.542914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.542914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.649968 (E_RNA) where: Base-Base interactions energy: -201.778 where: short stacking energy: -86.236 Base-Backbone interact. energy: -0.211 local terms energy: -93.660787 where: bonds (distance) C4'-P energy: -16.399 bonds (distance) P-C4' energy: -19.256 flat angles C4'-P-C4' energy: -18.144 flat angles P-C4'-P energy: -14.080 tors. eta vs tors. theta energy: -25.782 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -286.024259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.024259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.113172 (E_RNA) where: Base-Base interactions energy: -198.760 where: short stacking energy: -83.726 Base-Backbone interact. energy: -0.004 local terms energy: -87.348852 where: bonds (distance) C4'-P energy: -15.192 bonds (distance) P-C4' energy: -20.875 flat angles C4'-P-C4' energy: -19.556 flat angles P-C4'-P energy: -9.369 tors. eta vs tors. theta energy: -22.358 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: 1 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -292.408937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.408937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.523508 (E_RNA) where: Base-Base interactions energy: -197.673 where: short stacking energy: -82.531 Base-Backbone interact. energy: -0.151 local terms energy: -94.699543 where: bonds (distance) C4'-P energy: -16.647 bonds (distance) P-C4' energy: -16.227 flat angles C4'-P-C4' energy: -19.601 flat angles P-C4'-P energy: -12.662 tors. eta vs tors. theta energy: -29.562 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -276.315492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.315492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.787249 (E_RNA) where: Base-Base interactions energy: -193.342 where: short stacking energy: -85.897 Base-Backbone interact. energy: -0.078 local terms energy: -83.367427 where: bonds (distance) C4'-P energy: -15.965 bonds (distance) P-C4' energy: -15.772 flat angles C4'-P-C4' energy: -12.739 flat angles P-C4'-P energy: -10.902 tors. eta vs tors. theta energy: -27.990 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -267.888167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.888167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.184238 (E_RNA) where: Base-Base interactions energy: -184.686 where: short stacking energy: -84.661 Base-Backbone interact. energy: 0.831 local terms energy: -84.329106 where: bonds (distance) C4'-P energy: -16.576 bonds (distance) P-C4' energy: -14.818 flat angles C4'-P-C4' energy: -18.237 flat angles P-C4'-P energy: -9.330 tors. eta vs tors. theta energy: -25.368 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -277.650689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.650689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.771528 (E_RNA) where: Base-Base interactions energy: -190.882 where: short stacking energy: -83.068 Base-Backbone interact. energy: -0.001 local terms energy: -86.888903 where: bonds (distance) C4'-P energy: -12.914 bonds (distance) P-C4' energy: -15.677 flat angles C4'-P-C4' energy: -21.332 flat angles P-C4'-P energy: -13.497 tors. eta vs tors. theta energy: -23.469 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -246.854621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.854621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.408999 (E_RNA) where: Base-Base interactions energy: -180.120 where: short stacking energy: -74.580 Base-Backbone interact. energy: 0.548 local terms energy: -67.837516 where: bonds (distance) C4'-P energy: -12.670 bonds (distance) P-C4' energy: -15.960 flat angles C4'-P-C4' energy: -7.763 flat angles P-C4'-P energy: -10.868 tors. eta vs tors. theta energy: -20.576 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -301.072986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.072986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.191157 (E_RNA) where: Base-Base interactions energy: -210.003 where: short stacking energy: -91.967 Base-Backbone interact. energy: -0.239 local terms energy: -90.949092 where: bonds (distance) C4'-P energy: -14.164 bonds (distance) P-C4' energy: -17.610 flat angles C4'-P-C4' energy: -19.226 flat angles P-C4'-P energy: -13.397 tors. eta vs tors. theta energy: -26.552 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: 213 Temperature: 0.950000 Total energy: -297.773232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.773232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.844572 (E_RNA) where: Base-Base interactions energy: -206.369 where: short stacking energy: -93.661 Base-Backbone interact. energy: -0.581 local terms energy: -90.894252 where: bonds (distance) C4'-P energy: -16.863 bonds (distance) P-C4' energy: -13.926 flat angles C4'-P-C4' energy: -20.349 flat angles P-C4'-P energy: -13.180 tors. eta vs tors. theta energy: -26.575 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -293.142592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.142592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.320413 (E_RNA) where: Base-Base interactions energy: -200.252 where: short stacking energy: -86.373 Base-Backbone interact. energy: -0.488 local terms energy: -92.579445 where: bonds (distance) C4'-P energy: -13.481 bonds (distance) P-C4' energy: -19.203 flat angles C4'-P-C4' energy: -18.770 flat angles P-C4'-P energy: -13.927 tors. eta vs tors. theta energy: -27.198 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: 213 Temperature: 1.050000 Total energy: -291.739391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.739391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.862473 (E_RNA) where: Base-Base interactions energy: -199.497 where: short stacking energy: -86.764 Base-Backbone interact. energy: -0.192 local terms energy: -92.173335 where: bonds (distance) C4'-P energy: -18.105 bonds (distance) P-C4' energy: -18.034 flat angles C4'-P-C4' energy: -18.046 flat angles P-C4'-P energy: -11.895 tors. eta vs tors. theta energy: -26.095 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -280.985277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.985277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.168119 (E_RNA) where: Base-Base interactions energy: -191.982 where: short stacking energy: -82.482 Base-Backbone interact. energy: -0.006 local terms energy: -89.180279 where: bonds (distance) C4'-P energy: -14.088 bonds (distance) P-C4' energy: -18.484 flat angles C4'-P-C4' energy: -18.195 flat angles P-C4'-P energy: -10.351 tors. eta vs tors. theta energy: -28.062 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -271.873793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.873793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.022920 (E_RNA) where: Base-Base interactions energy: -189.020 where: short stacking energy: -75.530 Base-Backbone interact. energy: -0.146 local terms energy: -82.856627 where: bonds (distance) C4'-P energy: -12.768 bonds (distance) P-C4' energy: -14.782 flat angles C4'-P-C4' energy: -16.780 flat angles P-C4'-P energy: -14.082 tors. eta vs tors. theta energy: -24.445 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -281.437908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.437908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.061822 (E_RNA) where: Base-Base interactions energy: -193.728 where: short stacking energy: -83.631 Base-Backbone interact. energy: 0.192 local terms energy: -88.525571 where: bonds (distance) C4'-P energy: -14.603 bonds (distance) P-C4' energy: -20.405 flat angles C4'-P-C4' energy: -18.844 flat angles P-C4'-P energy: -9.834 tors. eta vs tors. theta energy: -24.840 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: 8, replica: 10 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -267.918608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.918608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.822046 (E_RNA) where: Base-Base interactions energy: -181.780 where: short stacking energy: -74.181 Base-Backbone interact. energy: -0.012 local terms energy: -87.029280 where: bonds (distance) C4'-P energy: -17.695 bonds (distance) P-C4' energy: -15.506 flat angles C4'-P-C4' energy: -18.115 flat angles P-C4'-P energy: -10.355 tors. eta vs tors. theta energy: -25.359 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: 8 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -274.234896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.234896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.577181 (E_RNA) where: Base-Base interactions energy: -191.442 where: short stacking energy: -86.504 Base-Backbone interact. energy: -0.005 local terms energy: -83.130436 where: bonds (distance) C4'-P energy: -10.628 bonds (distance) P-C4' energy: -15.609 flat angles C4'-P-C4' energy: -17.982 flat angles P-C4'-P energy: -11.967 tors. eta vs tors. theta energy: -26.943 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -268.414672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.414672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.682093 (E_RNA) where: Base-Base interactions energy: -185.647 where: short stacking energy: -73.097 Base-Backbone interact. energy: -1.274 local terms energy: -81.761111 where: bonds (distance) C4'-P energy: -12.184 bonds (distance) P-C4' energy: -18.284 flat angles C4'-P-C4' energy: -16.618 flat angles P-C4'-P energy: -12.747 tors. eta vs tors. theta energy: -21.928 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: 1, replica: 9 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -302.239503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.239503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.362910 (E_RNA) where: Base-Base interactions energy: -206.875 where: short stacking energy: -89.286 Base-Backbone interact. energy: -0.030 local terms energy: -95.457467 where: bonds (distance) C4'-P energy: -19.268 bonds (distance) P-C4' energy: -16.960 flat angles C4'-P-C4' energy: -22.046 flat angles P-C4'-P energy: -9.658 tors. eta vs tors. theta energy: -27.524 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -304.726084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.726084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.993033 (E_RNA) where: Base-Base interactions energy: -209.707 where: short stacking energy: -89.022 Base-Backbone interact. energy: -0.067 local terms energy: -95.218747 where: bonds (distance) C4'-P energy: -19.827 bonds (distance) P-C4' energy: -16.640 flat angles C4'-P-C4' energy: -18.609 flat angles P-C4'-P energy: -13.663 tors. eta vs tors. theta energy: -26.480 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: 4 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -296.024157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.024157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.074583 (E_RNA) where: Base-Base interactions energy: -208.120 where: short stacking energy: -88.284 Base-Backbone interact. energy: -0.001 local terms energy: -87.953365 where: bonds (distance) C4'-P energy: -17.493 bonds (distance) P-C4' energy: -14.810 flat angles C4'-P-C4' energy: -18.116 flat angles P-C4'-P energy: -11.015 tors. eta vs tors. theta energy: -26.518 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: 7 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -286.392199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.392199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.536555 (E_RNA) where: Base-Base interactions energy: -200.385 where: short stacking energy: -82.440 Base-Backbone interact. energy: -0.101 local terms energy: -86.050334 where: bonds (distance) C4'-P energy: -12.019 bonds (distance) P-C4' energy: -20.770 flat angles C4'-P-C4' energy: -18.735 flat angles P-C4'-P energy: -10.716 tors. eta vs tors. theta energy: -23.810 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: 5 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -288.073787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.073787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.107068 (E_RNA) where: Base-Base interactions energy: -197.652 where: short stacking energy: -84.555 Base-Backbone interact. energy: -0.045 local terms energy: -90.409423 where: bonds (distance) C4'-P energy: -18.847 bonds (distance) P-C4' energy: -12.831 flat angles C4'-P-C4' energy: -19.477 flat angles P-C4'-P energy: -10.866 tors. eta vs tors. theta energy: -28.387 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -282.435870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.435870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.681635 (E_RNA) where: Base-Base interactions energy: -192.853 where: short stacking energy: -83.605 Base-Backbone interact. energy: 1.052 local terms energy: -90.881066 where: bonds (distance) C4'-P energy: -15.013 bonds (distance) P-C4' energy: -21.063 flat angles C4'-P-C4' energy: -19.962 flat angles P-C4'-P energy: -11.121 tors. eta vs tors. theta energy: -23.722 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -278.651428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.651428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.704691 (E_RNA) where: Base-Base interactions energy: -198.166 where: short stacking energy: -86.991 Base-Backbone interact. energy: -0.003 local terms energy: -80.534765 where: bonds (distance) C4'-P energy: -10.020 bonds (distance) P-C4' energy: -15.011 flat angles C4'-P-C4' energy: -19.664 flat angles P-C4'-P energy: -10.788 tors. eta vs tors. theta energy: -25.052 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: 8, replica: 1 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -270.953510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.953510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.102830 (E_RNA) where: Base-Base interactions energy: -186.205 where: short stacking energy: -75.708 Base-Backbone interact. energy: -0.001 local terms energy: -84.896972 where: bonds (distance) C4'-P energy: -18.155 bonds (distance) P-C4' energy: -13.591 flat angles C4'-P-C4' energy: -17.443 flat angles P-C4'-P energy: -7.491 tors. eta vs tors. theta energy: -28.217 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -278.051946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.051946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.188879 (E_RNA) where: Base-Base interactions energy: -185.291 where: short stacking energy: -77.707 Base-Backbone interact. energy: -0.583 local terms energy: -92.314938 where: bonds (distance) C4'-P energy: -18.277 bonds (distance) P-C4' energy: -17.407 flat angles C4'-P-C4' energy: -17.095 flat angles P-C4'-P energy: -13.542 tors. eta vs tors. theta energy: -25.994 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: 10, replica: 8 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -261.444003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.444003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.759741 (E_RNA) where: Base-Base interactions energy: -179.198 where: short stacking energy: -76.500 Base-Backbone interact. energy: 0.430 local terms energy: -82.991627 where: bonds (distance) C4'-P energy: -18.986 bonds (distance) P-C4' energy: -13.651 flat angles C4'-P-C4' energy: -18.283 flat angles P-C4'-P energy: -11.340 tors. eta vs tors. theta energy: -20.732 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -296.000957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.000957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.142347 (E_RNA) where: Base-Base interactions energy: -207.625 where: short stacking energy: -92.867 Base-Backbone interact. energy: -0.415 local terms energy: -88.101779 where: bonds (distance) C4'-P energy: -15.891 bonds (distance) P-C4' energy: -15.675 flat angles C4'-P-C4' energy: -20.741 flat angles P-C4'-P energy: -8.127 tors. eta vs tors. theta energy: -27.668 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -299.227269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.227269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.435587 (E_RNA) where: Base-Base interactions energy: -204.374 where: short stacking energy: -90.391 Base-Backbone interact. energy: -0.001 local terms energy: -95.060635 where: bonds (distance) C4'-P energy: -14.645 bonds (distance) P-C4' energy: -17.772 flat angles C4'-P-C4' energy: -21.879 flat angles P-C4'-P energy: -12.104 tors. eta vs tors. theta energy: -28.661 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -302.056125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.056125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.092890 (E_RNA) where: Base-Base interactions energy: -206.782 where: short stacking energy: -90.208 Base-Backbone interact. energy: -0.085 local terms energy: -95.225997 where: bonds (distance) C4'-P energy: -19.976 bonds (distance) P-C4' energy: -16.097 flat angles C4'-P-C4' energy: -17.872 flat angles P-C4'-P energy: -12.168 tors. eta vs tors. theta energy: -29.112 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -292.322884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.322884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.467565 (E_RNA) where: Base-Base interactions energy: -206.734 where: short stacking energy: -87.549 Base-Backbone interact. energy: -0.577 local terms energy: -85.156706 where: bonds (distance) C4'-P energy: -12.906 bonds (distance) P-C4' energy: -15.875 flat angles C4'-P-C4' energy: -20.459 flat angles P-C4'-P energy: -8.043 tors. eta vs tors. theta energy: -27.874 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: 7 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -286.002980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.002980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.145465 (E_RNA) where: Base-Base interactions energy: -195.238 where: short stacking energy: -84.331 Base-Backbone interact. energy: -0.002 local terms energy: -90.905141 where: bonds (distance) C4'-P energy: -18.958 bonds (distance) P-C4' energy: -14.728 flat angles C4'-P-C4' energy: -18.722 flat angles P-C4'-P energy: -13.017 tors. eta vs tors. theta energy: -25.480 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -278.076422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.076422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.076422 (E_RNA) where: Base-Base interactions energy: -188.686 where: short stacking energy: -81.172 Base-Backbone interact. energy: 0.695 local terms energy: -90.084971 where: bonds (distance) C4'-P energy: -18.049 bonds (distance) P-C4' energy: -15.601 flat angles C4'-P-C4' energy: -15.891 flat angles P-C4'-P energy: -14.111 tors. eta vs tors. theta energy: -26.433 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: 7, replica: 3 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -276.152601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.152601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.493947 (E_RNA) where: Base-Base interactions energy: -190.333 where: short stacking energy: -82.706 Base-Backbone interact. energy: 0.135 local terms energy: -86.295895 where: bonds (distance) C4'-P energy: -13.617 bonds (distance) P-C4' energy: -15.883 flat angles C4'-P-C4' energy: -17.890 flat angles P-C4'-P energy: -12.941 tors. eta vs tors. theta energy: -25.965 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -277.773340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.773340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.915493 (E_RNA) where: Base-Base interactions energy: -192.574 where: short stacking energy: -77.937 Base-Backbone interact. energy: -0.094 local terms energy: -85.247457 where: bonds (distance) C4'-P energy: -12.018 bonds (distance) P-C4' energy: -19.759 flat angles C4'-P-C4' energy: -15.991 flat angles P-C4'-P energy: -11.381 tors. eta vs tors. theta energy: -26.098 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -263.715346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.715346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.851519 (E_RNA) where: Base-Base interactions energy: -175.678 where: short stacking energy: -81.009 Base-Backbone interact. energy: -0.006 local terms energy: -89.167769 where: bonds (distance) C4'-P energy: -13.940 bonds (distance) P-C4' energy: -17.021 flat angles C4'-P-C4' energy: -20.183 flat angles P-C4'-P energy: -9.242 tors. eta vs tors. theta energy: -28.783 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -269.692491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.692491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.024981 (E_RNA) where: Base-Base interactions energy: -193.476 where: short stacking energy: -79.966 Base-Backbone interact. energy: -0.011 local terms energy: -76.538479 where: bonds (distance) C4'-P energy: -14.707 bonds (distance) P-C4' energy: -14.448 flat angles C4'-P-C4' energy: -15.492 flat angles P-C4'-P energy: -7.216 tors. eta vs tors. theta energy: -24.676 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: 1, replica: 4 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -299.684365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.684365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.923257 (E_RNA) where: Base-Base interactions energy: -204.187 where: short stacking energy: -86.640 Base-Backbone interact. energy: -0.005 local terms energy: -95.731160 where: bonds (distance) C4'-P energy: -12.458 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -21.337 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -26.261 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -295.791466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.791466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.835906 (E_RNA) where: Base-Base interactions energy: -203.967 where: short stacking energy: -87.025 Base-Backbone interact. energy: -0.004 local terms energy: -91.864465 where: bonds (distance) C4'-P energy: -14.656 bonds (distance) P-C4' energy: -20.588 flat angles C4'-P-C4' energy: -18.529 flat angles P-C4'-P energy: -11.691 tors. eta vs tors. theta energy: -26.400 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: 5 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -296.074296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.074296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.118745 (E_RNA) where: Base-Base interactions energy: -199.440 where: short stacking energy: -82.179 Base-Backbone interact. energy: -0.307 local terms energy: -96.372119 where: bonds (distance) C4'-P energy: -18.217 bonds (distance) P-C4' energy: -17.927 flat angles C4'-P-C4' energy: -18.706 flat angles P-C4'-P energy: -13.898 tors. eta vs tors. theta energy: -27.623 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -287.633447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.633447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.758372 (E_RNA) where: Base-Base interactions energy: -199.716 where: short stacking energy: -81.897 Base-Backbone interact. energy: -0.459 local terms energy: -87.583300 where: bonds (distance) C4'-P energy: -18.333 bonds (distance) P-C4' energy: -15.855 flat angles C4'-P-C4' energy: -20.147 flat angles P-C4'-P energy: -6.732 tors. eta vs tors. theta energy: -26.516 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: 7 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -293.544427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.544427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.720018 (E_RNA) where: Base-Base interactions energy: -205.244 where: short stacking energy: -90.394 Base-Backbone interact. energy: -0.789 local terms energy: -87.686818 where: bonds (distance) C4'-P energy: -15.335 bonds (distance) P-C4' energy: -17.489 flat angles C4'-P-C4' energy: -18.924 flat angles P-C4'-P energy: -9.334 tors. eta vs tors. theta energy: -26.605 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -279.177615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.177615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.329870 (E_RNA) where: Base-Base interactions energy: -190.700 where: short stacking energy: -84.209 Base-Backbone interact. energy: -0.012 local terms energy: -88.618137 where: bonds (distance) C4'-P energy: -15.787 bonds (distance) P-C4' energy: -15.676 flat angles C4'-P-C4' energy: -19.025 flat angles P-C4'-P energy: -12.002 tors. eta vs tors. theta energy: -26.128 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -267.299237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.299237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.867919 (E_RNA) where: Base-Base interactions energy: -179.337 where: short stacking energy: -75.456 Base-Backbone interact. energy: -0.315 local terms energy: -88.216056 where: bonds (distance) C4'-P energy: -15.580 bonds (distance) P-C4' energy: -17.904 flat angles C4'-P-C4' energy: -18.404 flat angles P-C4'-P energy: -14.667 tors. eta vs tors. theta energy: -21.661 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -273.519166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.519166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.677102 (E_RNA) where: Base-Base interactions energy: -191.991 where: short stacking energy: -86.268 Base-Backbone interact. energy: -0.004 local terms energy: -81.681784 where: bonds (distance) C4'-P energy: -14.254 bonds (distance) P-C4' energy: -15.729 flat angles C4'-P-C4' energy: -18.322 flat angles P-C4'-P energy: -11.295 tors. eta vs tors. theta energy: -22.082 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -269.204397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.204397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.253567 (E_RNA) where: Base-Base interactions energy: -193.630 where: short stacking energy: -82.880 Base-Backbone interact. energy: -0.007 local terms energy: -75.616843 where: bonds (distance) C4'-P energy: -12.234 bonds (distance) P-C4' energy: -10.122 flat angles C4'-P-C4' energy: -16.682 flat angles P-C4'-P energy: -8.597 tors. eta vs tors. theta energy: -27.982 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: 10, replica: 8 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -251.394688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.394688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.833424 (E_RNA) where: Base-Base interactions energy: -176.429 where: short stacking energy: -73.137 Base-Backbone interact. energy: -0.101 local terms energy: -75.303558 where: bonds (distance) C4'-P energy: -15.260 bonds (distance) P-C4' energy: -9.605 flat angles C4'-P-C4' energy: -19.473 flat angles P-C4'-P energy: -7.541 tors. eta vs tors. theta energy: -23.425 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: 1, replica: 4 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -307.589897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.589897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.594088 (E_RNA) where: Base-Base interactions energy: -208.961 where: short stacking energy: -92.328 Base-Backbone interact. energy: -0.058 local terms energy: -98.574942 where: bonds (distance) C4'-P energy: -17.836 bonds (distance) P-C4' energy: -18.364 flat angles C4'-P-C4' energy: -19.986 flat angles P-C4'-P energy: -15.373 tors. eta vs tors. theta energy: -27.016 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -293.927255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.927255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.122129 (E_RNA) where: Base-Base interactions energy: -198.975 where: short stacking energy: -82.398 Base-Backbone interact. energy: -0.017 local terms energy: -95.129945 where: bonds (distance) C4'-P energy: -15.167 bonds (distance) P-C4' energy: -18.760 flat angles C4'-P-C4' energy: -20.106 flat angles P-C4'-P energy: -13.730 tors. eta vs tors. theta energy: -27.367 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -303.606957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.606957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.628678 (E_RNA) where: Base-Base interactions energy: -209.213 where: short stacking energy: -91.844 Base-Backbone interact. energy: -0.004 local terms energy: -94.411853 where: bonds (distance) C4'-P energy: -18.743 bonds (distance) P-C4' energy: -17.766 flat angles C4'-P-C4' energy: -18.127 flat angles P-C4'-P energy: -15.590 tors. eta vs tors. theta energy: -24.186 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: 4, replica: 7 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -292.350865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.350865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.440602 (E_RNA) where: Base-Base interactions energy: -205.641 where: short stacking energy: -88.093 Base-Backbone interact. energy: -0.006 local terms energy: -86.792956 where: bonds (distance) C4'-P energy: -18.795 bonds (distance) P-C4' energy: -16.004 flat angles C4'-P-C4' energy: -16.953 flat angles P-C4'-P energy: -9.544 tors. eta vs tors. theta energy: -25.497 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -282.643532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.643532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.831019 (E_RNA) where: Base-Base interactions energy: -196.629 where: short stacking energy: -87.784 Base-Backbone interact. energy: -0.062 local terms energy: -86.139640 where: bonds (distance) C4'-P energy: -13.994 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -13.319 flat angles P-C4'-P energy: -12.831 tors. eta vs tors. theta energy: -24.907 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -275.344810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.344810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.387867 (E_RNA) where: Base-Base interactions energy: -198.707 where: short stacking energy: -80.292 Base-Backbone interact. energy: -0.002 local terms energy: -76.679573 where: bonds (distance) C4'-P energy: -16.879 bonds (distance) P-C4' energy: -13.184 flat angles C4'-P-C4' energy: -15.798 flat angles P-C4'-P energy: -9.944 tors. eta vs tors. theta energy: -20.875 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: 7, replica: 10 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -275.446824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.446824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.746182 (E_RNA) where: Base-Base interactions energy: -191.910 where: short stacking energy: -81.148 Base-Backbone interact. energy: -0.011 local terms energy: -83.825051 where: bonds (distance) C4'-P energy: -14.119 bonds (distance) P-C4' energy: -20.109 flat angles C4'-P-C4' energy: -16.649 flat angles P-C4'-P energy: -8.128 tors. eta vs tors. theta energy: -24.820 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -272.579024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.579024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.083009 (E_RNA) where: Base-Base interactions energy: -189.649 where: short stacking energy: -84.809 Base-Backbone interact. energy: -0.044 local terms energy: -83.390823 where: bonds (distance) C4'-P energy: -12.590 bonds (distance) P-C4' energy: -14.885 flat angles C4'-P-C4' energy: -18.120 flat angles P-C4'-P energy: -12.227 tors. eta vs tors. theta energy: -25.570 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -258.702963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.702963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.832783 (E_RNA) where: Base-Base interactions energy: -184.119 where: short stacking energy: -77.460 Base-Backbone interact. energy: -0.412 local terms energy: -74.301514 where: bonds (distance) C4'-P energy: -8.484 bonds (distance) P-C4' energy: -14.283 flat angles C4'-P-C4' energy: -15.646 flat angles P-C4'-P energy: -11.891 tors. eta vs tors. theta energy: -23.997 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -275.516500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.516500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.903976 (E_RNA) where: Base-Base interactions energy: -184.275 where: short stacking energy: -83.538 Base-Backbone interact. energy: -0.009 local terms energy: -91.619979 where: bonds (distance) C4'-P energy: -16.642 bonds (distance) P-C4' energy: -18.759 flat angles C4'-P-C4' energy: -20.748 flat angles P-C4'-P energy: -8.612 tors. eta vs tors. theta energy: -26.859 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -302.060859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.060859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.230218 (E_RNA) where: Base-Base interactions energy: -212.221 where: short stacking energy: -89.521 Base-Backbone interact. energy: -0.039 local terms energy: -89.969701 where: bonds (distance) C4'-P energy: -13.597 bonds (distance) P-C4' energy: -18.561 flat angles C4'-P-C4' energy: -20.237 flat angles P-C4'-P energy: -12.980 tors. eta vs tors. theta energy: -24.595 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -297.132251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.132251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.223588 (E_RNA) where: Base-Base interactions energy: -205.418 where: short stacking energy: -88.691 Base-Backbone interact. energy: 0.271 local terms energy: -92.076482 where: bonds (distance) C4'-P energy: -15.305 bonds (distance) P-C4' energy: -19.297 flat angles C4'-P-C4' energy: -15.321 flat angles P-C4'-P energy: -14.857 tors. eta vs tors. theta energy: -27.297 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -297.067144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.067144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.232389 (E_RNA) where: Base-Base interactions energy: -204.847 where: short stacking energy: -85.862 Base-Backbone interact. energy: 0.428 local terms energy: -92.813824 where: bonds (distance) C4'-P energy: -15.033 bonds (distance) P-C4' energy: -18.486 flat angles C4'-P-C4' energy: -19.566 flat angles P-C4'-P energy: -14.713 tors. eta vs tors. theta energy: -25.016 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: 218 Temperature: 1.050000 Total energy: -290.010913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.010913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.196273 (E_RNA) where: Base-Base interactions energy: -199.696 where: short stacking energy: -85.777 Base-Backbone interact. energy: -0.283 local terms energy: -90.217660 where: bonds (distance) C4'-P energy: -19.517 bonds (distance) P-C4' energy: -17.354 flat angles C4'-P-C4' energy: -18.953 flat angles P-C4'-P energy: -10.377 tors. eta vs tors. theta energy: -24.016 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: 6 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -284.313517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.313517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.627418 (E_RNA) where: Base-Base interactions energy: -196.631 where: short stacking energy: -84.514 Base-Backbone interact. energy: -0.266 local terms energy: -87.730491 where: bonds (distance) C4'-P energy: -15.940 bonds (distance) P-C4' energy: -17.320 flat angles C4'-P-C4' energy: -17.787 flat angles P-C4'-P energy: -11.403 tors. eta vs tors. theta energy: -25.281 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -285.615860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.615860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.061222 (E_RNA) where: Base-Base interactions energy: -202.902 where: short stacking energy: -85.518 Base-Backbone interact. energy: -0.001 local terms energy: -83.158461 where: bonds (distance) C4'-P energy: -17.508 bonds (distance) P-C4' energy: -17.974 flat angles C4'-P-C4' energy: -18.150 flat angles P-C4'-P energy: -5.307 tors. eta vs tors. theta energy: -24.220 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: 1 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -271.935682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.935682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.935682 (E_RNA) where: Base-Base interactions energy: -183.408 where: short stacking energy: -77.044 Base-Backbone interact. energy: -0.058 local terms energy: -88.469503 where: bonds (distance) C4'-P energy: -17.364 bonds (distance) P-C4' energy: -17.935 flat angles C4'-P-C4' energy: -17.637 flat angles P-C4'-P energy: -11.371 tors. eta vs tors. theta energy: -24.163 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: 8, replica: 10 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -267.011651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.011651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.351655 (E_RNA) where: Base-Base interactions energy: -183.830 where: short stacking energy: -72.719 Base-Backbone interact. energy: 0.355 local terms energy: -83.876585 where: bonds (distance) C4'-P energy: -19.062 bonds (distance) P-C4' energy: -12.560 flat angles C4'-P-C4' energy: -14.485 flat angles P-C4'-P energy: -15.452 tors. eta vs tors. theta energy: -22.317 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -272.963069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.963069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.177556 (E_RNA) where: Base-Base interactions energy: -184.965 where: short stacking energy: -79.893 Base-Backbone interact. energy: 0.020 local terms energy: -88.232920 where: bonds (distance) C4'-P energy: -16.011 bonds (distance) P-C4' energy: -15.523 flat angles C4'-P-C4' energy: -19.823 flat angles P-C4'-P energy: -11.744 tors. eta vs tors. theta energy: -25.131 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -261.951685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.951685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.178687 (E_RNA) where: Base-Base interactions energy: -175.418 where: short stacking energy: -72.190 Base-Backbone interact. energy: -0.000 local terms energy: -86.759862 where: bonds (distance) C4'-P energy: -19.533 bonds (distance) P-C4' energy: -15.709 flat angles C4'-P-C4' energy: -17.715 flat angles P-C4'-P energy: -10.440 tors. eta vs tors. theta energy: -23.363 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: 1, replica: 5 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -302.361017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.361017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.548382 (E_RNA) where: Base-Base interactions energy: -204.858 where: short stacking energy: -88.515 Base-Backbone interact. energy: -0.630 local terms energy: -97.060185 where: bonds (distance) C4'-P energy: -17.348 bonds (distance) P-C4' energy: -18.141 flat angles C4'-P-C4' energy: -19.984 flat angles P-C4'-P energy: -15.955 tors. eta vs tors. theta energy: -25.633 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -300.125559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.125559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.233384 (E_RNA) where: Base-Base interactions energy: -204.199 where: short stacking energy: -93.508 Base-Backbone interact. energy: -0.003 local terms energy: -96.030672 where: bonds (distance) C4'-P energy: -14.756 bonds (distance) P-C4' energy: -18.666 flat angles C4'-P-C4' energy: -21.560 flat angles P-C4'-P energy: -14.715 tors. eta vs tors. theta energy: -26.334 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: 4 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -305.034525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.034525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.108180 (E_RNA) where: Base-Base interactions energy: -203.741 where: short stacking energy: -89.151 Base-Backbone interact. energy: -0.001 local terms energy: -101.366262 where: bonds (distance) C4'-P energy: -17.948 bonds (distance) P-C4' energy: -19.721 flat angles C4'-P-C4' energy: -20.566 flat angles P-C4'-P energy: -14.296 tors. eta vs tors. theta energy: -28.836 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: 6 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -294.120637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.120637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.120637 (E_RNA) where: Base-Base interactions energy: -208.415 where: short stacking energy: -90.076 Base-Backbone interact. energy: -0.054 local terms energy: -85.651719 where: bonds (distance) C4'-P energy: -18.195 bonds (distance) P-C4' energy: -13.998 flat angles C4'-P-C4' energy: -18.367 flat angles P-C4'-P energy: -8.697 tors. eta vs tors. theta energy: -26.395 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -283.307519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.307519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.457652 (E_RNA) where: Base-Base interactions energy: -192.097 where: short stacking energy: -84.021 Base-Backbone interact. energy: -0.026 local terms energy: -91.334271 where: bonds (distance) C4'-P energy: -20.278 bonds (distance) P-C4' energy: -17.882 flat angles C4'-P-C4' energy: -19.331 flat angles P-C4'-P energy: -8.678 tors. eta vs tors. theta energy: -25.165 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: 2 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -279.676925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.676925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.826062 (E_RNA) where: Base-Base interactions energy: -204.046 where: short stacking energy: -80.153 Base-Backbone interact. energy: -0.009 local terms energy: -75.770837 where: bonds (distance) C4'-P energy: -8.836 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -12.750 flat angles P-C4'-P energy: -11.018 tors. eta vs tors. theta energy: -23.485 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -282.202983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.202983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.421153 (E_RNA) where: Base-Base interactions energy: -190.187 where: short stacking energy: -87.537 Base-Backbone interact. energy: -0.001 local terms energy: -92.233379 where: bonds (distance) C4'-P energy: -18.159 bonds (distance) P-C4' energy: -14.934 flat angles C4'-P-C4' energy: -16.882 flat angles P-C4'-P energy: -14.821 tors. eta vs tors. theta energy: -27.438 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: 8 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -275.008945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.008945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.143213 (E_RNA) where: Base-Base interactions energy: -185.822 where: short stacking energy: -74.955 Base-Backbone interact. energy: -0.346 local terms energy: -88.975422 where: bonds (distance) C4'-P energy: -17.363 bonds (distance) P-C4' energy: -10.559 flat angles C4'-P-C4' energy: -18.903 flat angles P-C4'-P energy: -15.169 tors. eta vs tors. theta energy: -26.980 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -268.019833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.019833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.457070 (E_RNA) where: Base-Base interactions energy: -187.034 where: short stacking energy: -83.897 Base-Backbone interact. energy: -0.042 local terms energy: -81.381350 where: bonds (distance) C4'-P energy: -17.785 bonds (distance) P-C4' energy: -11.416 flat angles C4'-P-C4' energy: -16.011 flat angles P-C4'-P energy: -9.312 tors. eta vs tors. theta energy: -26.857 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -264.005364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.005364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.305920 (E_RNA) where: Base-Base interactions energy: -184.475 where: short stacking energy: -79.970 Base-Backbone interact. energy: -0.028 local terms energy: -79.802622 where: bonds (distance) C4'-P energy: -16.014 bonds (distance) P-C4' energy: -13.065 flat angles C4'-P-C4' energy: -17.062 flat angles P-C4'-P energy: -10.758 tors. eta vs tors. theta energy: -22.903 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: 1, replica: 7 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -298.342556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.342556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.545603 (E_RNA) where: Base-Base interactions energy: -204.026 where: short stacking energy: -89.174 Base-Backbone interact. energy: -0.202 local terms energy: -94.317582 where: bonds (distance) C4'-P energy: -19.423 bonds (distance) P-C4' energy: -20.563 flat angles C4'-P-C4' energy: -13.759 flat angles P-C4'-P energy: -11.916 tors. eta vs tors. theta energy: -28.656 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -297.005848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.005848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.285275 (E_RNA) where: Base-Base interactions energy: -201.735 where: short stacking energy: -86.737 Base-Backbone interact. energy: -0.093 local terms energy: -95.457273 where: bonds (distance) C4'-P energy: -18.795 bonds (distance) P-C4' energy: -14.784 flat angles C4'-P-C4' energy: -20.464 flat angles P-C4'-P energy: -14.483 tors. eta vs tors. theta energy: -26.931 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -297.598828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.598828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.889541 (E_RNA) where: Base-Base interactions energy: -200.203 where: short stacking energy: -88.059 Base-Backbone interact. energy: -0.006 local terms energy: -97.679993 where: bonds (distance) C4'-P energy: -17.865 bonds (distance) P-C4' energy: -18.988 flat angles C4'-P-C4' energy: -20.964 flat angles P-C4'-P energy: -11.023 tors. eta vs tors. theta energy: -28.839 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -283.323950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.323950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.610341 (E_RNA) where: Base-Base interactions energy: -190.171 where: short stacking energy: -85.346 Base-Backbone interact. energy: -0.715 local terms energy: -92.723815 where: bonds (distance) C4'-P energy: -17.680 bonds (distance) P-C4' energy: -18.812 flat angles C4'-P-C4' energy: -19.655 flat angles P-C4'-P energy: -12.297 tors. eta vs tors. theta energy: -24.280 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -283.019115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.019115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.029299 (E_RNA) where: Base-Base interactions energy: -196.504 where: short stacking energy: -82.539 Base-Backbone interact. energy: -0.106 local terms energy: -86.419091 where: bonds (distance) C4'-P energy: -17.583 bonds (distance) P-C4' energy: -13.679 flat angles C4'-P-C4' energy: -18.681 flat angles P-C4'-P energy: -10.761 tors. eta vs tors. theta energy: -25.715 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: 9 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -285.043678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.043678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.068338 (E_RNA) where: Base-Base interactions energy: -193.846 where: short stacking energy: -78.827 Base-Backbone interact. energy: -0.009 local terms energy: -91.212991 where: bonds (distance) C4'-P energy: -16.504 bonds (distance) P-C4' energy: -20.595 flat angles C4'-P-C4' energy: -17.664 flat angles P-C4'-P energy: -14.059 tors. eta vs tors. theta energy: -22.392 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -279.261149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.261149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.345459 (E_RNA) where: Base-Base interactions energy: -194.478 where: short stacking energy: -76.527 Base-Backbone interact. energy: -0.005 local terms energy: -84.862844 where: bonds (distance) C4'-P energy: -16.991 bonds (distance) P-C4' energy: -12.658 flat angles C4'-P-C4' energy: -18.653 flat angles P-C4'-P energy: -12.668 tors. eta vs tors. theta energy: -23.892 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: 8, replica: 1 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -274.144069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.144069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.648570 (E_RNA) where: Base-Base interactions energy: -189.221 where: short stacking energy: -73.553 Base-Backbone interact. energy: -0.013 local terms energy: -85.414360 where: bonds (distance) C4'-P energy: -19.495 bonds (distance) P-C4' energy: -15.299 flat angles C4'-P-C4' energy: -17.152 flat angles P-C4'-P energy: -11.053 tors. eta vs tors. theta energy: -22.414 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: 3 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -254.274871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.274871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.711131 (E_RNA) where: Base-Base interactions energy: -181.345 where: short stacking energy: -76.652 Base-Backbone interact. energy: 1.019 local terms energy: -74.384821 where: bonds (distance) C4'-P energy: -14.296 bonds (distance) P-C4' energy: -11.988 flat angles C4'-P-C4' energy: -14.900 flat angles P-C4'-P energy: -8.549 tors. eta vs tors. theta energy: -24.652 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -269.740716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.740716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.009148 (E_RNA) where: Base-Base interactions energy: -183.591 where: short stacking energy: -80.971 Base-Backbone interact. energy: -0.036 local terms energy: -86.382564 where: bonds (distance) C4'-P energy: -16.847 bonds (distance) P-C4' energy: -15.161 flat angles C4'-P-C4' energy: -18.084 flat angles P-C4'-P energy: -9.395 tors. eta vs tors. theta energy: -26.895 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -300.080853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.080853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.189602 (E_RNA) where: Base-Base interactions energy: -206.811 where: short stacking energy: -88.520 Base-Backbone interact. energy: -0.001 local terms energy: -93.377807 where: bonds (distance) C4'-P energy: -17.857 bonds (distance) P-C4' energy: -17.503 flat angles C4'-P-C4' energy: -20.470 flat angles P-C4'-P energy: -13.437 tors. eta vs tors. theta energy: -24.112 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: 221 Temperature: 0.950000 Total energy: -299.395939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.395939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.525993 (E_RNA) where: Base-Base interactions energy: -206.471 where: short stacking energy: -91.277 Base-Backbone interact. energy: -0.002 local terms energy: -93.052540 where: bonds (distance) C4'-P energy: -13.761 bonds (distance) P-C4' energy: -16.986 flat angles C4'-P-C4' energy: -20.769 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: -26.043 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -298.902869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.902869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.997720 (E_RNA) where: Base-Base interactions energy: -201.260 where: short stacking energy: -86.181 Base-Backbone interact. energy: 1.254 local terms energy: -98.990998 where: bonds (distance) C4'-P energy: -15.493 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -21.399 flat angles P-C4'-P energy: -13.922 tors. eta vs tors. theta energy: -26.018 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: 2 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -297.191161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.191161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.343071 (E_RNA) where: Base-Base interactions energy: -203.653 where: short stacking energy: -91.769 Base-Backbone interact. energy: -0.004 local terms energy: -93.686177 where: bonds (distance) C4'-P energy: -17.591 bonds (distance) P-C4' energy: -18.249 flat angles C4'-P-C4' energy: -17.377 flat angles P-C4'-P energy: -11.896 tors. eta vs tors. theta energy: -28.573 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -290.221885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.221885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.248767 (E_RNA) where: Base-Base interactions energy: -197.395 where: short stacking energy: -81.841 Base-Backbone interact. energy: -0.177 local terms energy: -92.676592 where: bonds (distance) C4'-P energy: -16.806 bonds (distance) P-C4' energy: -18.724 flat angles C4'-P-C4' energy: -20.879 flat angles P-C4'-P energy: -11.393 tors. eta vs tors. theta energy: -24.875 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -276.876959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.876959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.996550 (E_RNA) where: Base-Base interactions energy: -191.606 where: short stacking energy: -84.022 Base-Backbone interact. energy: -0.213 local terms energy: -85.176857 where: bonds (distance) C4'-P energy: -12.644 bonds (distance) P-C4' energy: -16.677 flat angles C4'-P-C4' energy: -19.000 flat angles P-C4'-P energy: -9.610 tors. eta vs tors. theta energy: -27.246 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -276.680834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.680834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.899276 (E_RNA) where: Base-Base interactions energy: -189.308 where: short stacking energy: -75.988 Base-Backbone interact. energy: -0.787 local terms energy: -86.804265 where: bonds (distance) C4'-P energy: -18.543 bonds (distance) P-C4' energy: -16.686 flat angles C4'-P-C4' energy: -16.950 flat angles P-C4'-P energy: -7.823 tors. eta vs tors. theta energy: -26.802 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: 1 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -271.631473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.631473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.891257 (E_RNA) where: Base-Base interactions energy: -187.187 where: short stacking energy: -78.114 Base-Backbone interact. energy: -0.214 local terms energy: -84.489744 where: bonds (distance) C4'-P energy: -16.477 bonds (distance) P-C4' energy: -17.484 flat angles C4'-P-C4' energy: -15.967 flat angles P-C4'-P energy: -8.023 tors. eta vs tors. theta energy: -26.538 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: 3 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -274.360258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.360258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.266933 (E_RNA) where: Base-Base interactions energy: -195.765 where: short stacking energy: -88.304 Base-Backbone interact. energy: -0.086 local terms energy: -79.416668 where: bonds (distance) C4'-P energy: -14.693 bonds (distance) P-C4' energy: -15.663 flat angles C4'-P-C4' energy: -15.886 flat angles P-C4'-P energy: -7.876 tors. eta vs tors. theta energy: -25.298 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: 10, replica: 10 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -262.689061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.689061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.973296 (E_RNA) where: Base-Base interactions energy: -183.890 where: short stacking energy: -76.686 Base-Backbone interact. energy: 4.304 local terms energy: -83.387622 where: bonds (distance) C4'-P energy: -13.840 bonds (distance) P-C4' energy: -17.324 flat angles C4'-P-C4' energy: -15.397 flat angles P-C4'-P energy: -8.976 tors. eta vs tors. theta energy: -27.851 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -307.983423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.983423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.014409 (E_RNA) where: Base-Base interactions energy: -211.494 where: short stacking energy: -91.970 Base-Backbone interact. energy: -0.043 local terms energy: -96.477360 where: bonds (distance) C4'-P energy: -14.538 bonds (distance) P-C4' energy: -21.228 flat angles C4'-P-C4' energy: -19.995 flat angles P-C4'-P energy: -15.893 tors. eta vs tors. theta energy: -24.824 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -295.536981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.536981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.569089 (E_RNA) where: Base-Base interactions energy: -200.206 where: short stacking energy: -87.859 Base-Backbone interact. energy: -0.001 local terms energy: -95.362943 where: bonds (distance) C4'-P energy: -19.947 bonds (distance) P-C4' energy: -18.522 flat angles C4'-P-C4' energy: -17.587 flat angles P-C4'-P energy: -14.257 tors. eta vs tors. theta energy: -25.051 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -301.783662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.783662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.863361 (E_RNA) where: Base-Base interactions energy: -205.424 where: short stacking energy: -85.841 Base-Backbone interact. energy: -0.001 local terms energy: -96.438126 where: bonds (distance) C4'-P energy: -18.859 bonds (distance) P-C4' energy: -19.661 flat angles C4'-P-C4' energy: -19.685 flat angles P-C4'-P energy: -12.568 tors. eta vs tors. theta energy: -25.666 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -293.355989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.355989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.857167 (E_RNA) where: Base-Base interactions energy: -199.503 where: short stacking energy: -86.291 Base-Backbone interact. energy: -0.036 local terms energy: -94.318171 where: bonds (distance) C4'-P energy: -13.808 bonds (distance) P-C4' energy: -20.834 flat angles C4'-P-C4' energy: -18.248 flat angles P-C4'-P energy: -16.278 tors. eta vs tors. theta energy: -25.150 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -285.117233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.117233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.209256 (E_RNA) where: Base-Base interactions energy: -194.952 where: short stacking energy: -85.771 Base-Backbone interact. energy: -0.096 local terms energy: -90.160854 where: bonds (distance) C4'-P energy: -17.102 bonds (distance) P-C4' energy: -14.347 flat angles C4'-P-C4' energy: -21.318 flat angles P-C4'-P energy: -9.183 tors. eta vs tors. theta energy: -28.211 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: 4 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -278.182320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.182320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.312431 (E_RNA) where: Base-Base interactions energy: -200.489 where: short stacking energy: -80.547 Base-Backbone interact. energy: -0.005 local terms energy: -77.818397 where: bonds (distance) C4'-P energy: -9.485 bonds (distance) P-C4' energy: -12.650 flat angles C4'-P-C4' energy: -17.024 flat angles P-C4'-P energy: -14.156 tors. eta vs tors. theta energy: -24.504 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: 1 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -285.256010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.256010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.564170 (E_RNA) where: Base-Base interactions energy: -200.088 where: short stacking energy: -88.101 Base-Backbone interact. energy: -0.002 local terms energy: -85.474397 where: bonds (distance) C4'-P energy: -16.660 bonds (distance) P-C4' energy: -15.848 flat angles C4'-P-C4' energy: -16.537 flat angles P-C4'-P energy: -11.493 tors. eta vs tors. theta energy: -24.937 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: 9 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -278.534000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.534000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.635715 (E_RNA) where: Base-Base interactions energy: -190.041 where: short stacking energy: -78.654 Base-Backbone interact. energy: -0.142 local terms energy: -88.453250 where: bonds (distance) C4'-P energy: -16.354 bonds (distance) P-C4' energy: -16.534 flat angles C4'-P-C4' energy: -18.487 flat angles P-C4'-P energy: -12.620 tors. eta vs tors. theta energy: -24.458 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: 9, replica: 10 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -273.293510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.293510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.590993 (E_RNA) where: Base-Base interactions energy: -190.936 where: short stacking energy: -85.827 Base-Backbone interact. energy: 0.602 local terms energy: -83.256243 where: bonds (distance) C4'-P energy: -15.405 bonds (distance) P-C4' energy: -12.801 flat angles C4'-P-C4' energy: -17.168 flat angles P-C4'-P energy: -11.765 tors. eta vs tors. theta energy: -26.117 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -269.590942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.590942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.780643 (E_RNA) where: Base-Base interactions energy: -178.975 where: short stacking energy: -80.811 Base-Backbone interact. energy: -0.179 local terms energy: -90.626608 where: bonds (distance) C4'-P energy: -19.269 bonds (distance) P-C4' energy: -16.719 flat angles C4'-P-C4' energy: -17.210 flat angles P-C4'-P energy: -12.477 tors. eta vs tors. theta energy: -24.952 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -301.124101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.124101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.413563 (E_RNA) where: Base-Base interactions energy: -206.592 where: short stacking energy: -93.145 Base-Backbone interact. energy: -0.152 local terms energy: -94.669249 where: bonds (distance) C4'-P energy: -18.273 bonds (distance) P-C4' energy: -15.115 flat angles C4'-P-C4' energy: -20.702 flat angles P-C4'-P energy: -13.315 tors. eta vs tors. theta energy: -27.264 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -304.045764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.045764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.049566 (E_RNA) where: Base-Base interactions energy: -208.709 where: short stacking energy: -89.362 Base-Backbone interact. energy: -0.048 local terms energy: -95.292321 where: bonds (distance) C4'-P energy: -14.886 bonds (distance) P-C4' energy: -20.592 flat angles C4'-P-C4' energy: -21.054 flat angles P-C4'-P energy: -11.205 tors. eta vs tors. theta energy: -27.556 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -293.947511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.947511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.117253 (E_RNA) where: Base-Base interactions energy: -204.999 where: short stacking energy: -86.068 Base-Backbone interact. energy: 0.248 local terms energy: -89.366832 where: bonds (distance) C4'-P energy: -15.617 bonds (distance) P-C4' energy: -16.630 flat angles C4'-P-C4' energy: -20.425 flat angles P-C4'-P energy: -11.808 tors. eta vs tors. theta energy: -24.887 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: 8 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -285.544736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.544736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.748860 (E_RNA) where: Base-Base interactions energy: -193.924 where: short stacking energy: -82.169 Base-Backbone interact. energy: -0.016 local terms energy: -91.809319 where: bonds (distance) C4'-P energy: -16.334 bonds (distance) P-C4' energy: -17.460 flat angles C4'-P-C4' energy: -18.180 flat angles P-C4'-P energy: -12.399 tors. eta vs tors. theta energy: -27.437 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -287.524618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.524618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.673714 (E_RNA) where: Base-Base interactions energy: -193.747 where: short stacking energy: -82.068 Base-Backbone interact. energy: -0.000 local terms energy: -93.926742 where: bonds (distance) C4'-P energy: -18.626 bonds (distance) P-C4' energy: -18.249 flat angles C4'-P-C4' energy: -18.683 flat angles P-C4'-P energy: -11.611 tors. eta vs tors. theta energy: -26.757 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -286.997514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.997514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.207585 (E_RNA) where: Base-Base interactions energy: -198.083 where: short stacking energy: -82.326 Base-Backbone interact. energy: -0.435 local terms energy: -88.689009 where: bonds (distance) C4'-P energy: -16.142 bonds (distance) P-C4' energy: -18.747 flat angles C4'-P-C4' energy: -16.043 flat angles P-C4'-P energy: -13.979 tors. eta vs tors. theta energy: -23.778 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -276.332902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.332902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.655801 (E_RNA) where: Base-Base interactions energy: -190.090 where: short stacking energy: -84.752 Base-Backbone interact. energy: -0.307 local terms energy: -86.259131 where: bonds (distance) C4'-P energy: -14.338 bonds (distance) P-C4' energy: -15.245 flat angles C4'-P-C4' energy: -18.413 flat angles P-C4'-P energy: -10.167 tors. eta vs tors. theta energy: -28.097 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -273.197033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.197033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.320477 (E_RNA) where: Base-Base interactions energy: -191.535 where: short stacking energy: -79.624 Base-Backbone interact. energy: 1.435 local terms energy: -83.220463 where: bonds (distance) C4'-P energy: -15.348 bonds (distance) P-C4' energy: -7.354 flat angles C4'-P-C4' energy: -19.534 flat angles P-C4'-P energy: -14.871 tors. eta vs tors. theta energy: -26.113 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -267.108767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.108767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.234041 (E_RNA) where: Base-Base interactions energy: -188.535 where: short stacking energy: -76.997 Base-Backbone interact. energy: -0.022 local terms energy: -78.677274 where: bonds (distance) C4'-P energy: -15.874 bonds (distance) P-C4' energy: -13.153 flat angles C4'-P-C4' energy: -16.747 flat angles P-C4'-P energy: -11.133 tors. eta vs tors. theta energy: -21.771 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: 10, replica: 3 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -270.456172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.456172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.581168 (E_RNA) where: Base-Base interactions energy: -192.550 where: short stacking energy: -80.395 Base-Backbone interact. energy: -0.004 local terms energy: -78.027446 where: bonds (distance) C4'-P energy: -12.504 bonds (distance) P-C4' energy: -12.518 flat angles C4'-P-C4' energy: -19.123 flat angles P-C4'-P energy: -8.939 tors. eta vs tors. theta energy: -24.943 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: 1, replica: 2 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -298.992725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.992725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.104239 (E_RNA) where: Base-Base interactions energy: -203.883 where: short stacking energy: -88.974 Base-Backbone interact. energy: -0.014 local terms energy: -95.207787 where: bonds (distance) C4'-P energy: -16.221 bonds (distance) P-C4' energy: -18.105 flat angles C4'-P-C4' energy: -22.761 flat angles P-C4'-P energy: -9.374 tors. eta vs tors. theta energy: -28.746 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -295.081787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.081787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.272034 (E_RNA) where: Base-Base interactions energy: -206.062 where: short stacking energy: -92.328 Base-Backbone interact. energy: -0.100 local terms energy: -89.109560 where: bonds (distance) C4'-P energy: -15.029 bonds (distance) P-C4' energy: -16.786 flat angles C4'-P-C4' energy: -17.611 flat angles P-C4'-P energy: -12.628 tors. eta vs tors. theta energy: -27.055 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -295.636876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.636876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.862261 (E_RNA) where: Base-Base interactions energy: -209.248 where: short stacking energy: -91.823 Base-Backbone interact. energy: -0.130 local terms energy: -86.484516 where: bonds (distance) C4'-P energy: -13.278 bonds (distance) P-C4' energy: -15.830 flat angles C4'-P-C4' energy: -20.870 flat angles P-C4'-P energy: -9.316 tors. eta vs tors. theta energy: -27.191 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: 8 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -290.299489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.299489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.414348 (E_RNA) where: Base-Base interactions energy: -203.017 where: short stacking energy: -85.498 Base-Backbone interact. energy: -0.002 local terms energy: -87.395118 where: bonds (distance) C4'-P energy: -17.281 bonds (distance) P-C4' energy: -13.335 flat angles C4'-P-C4' energy: -18.897 flat angles P-C4'-P energy: -11.514 tors. eta vs tors. theta energy: -26.368 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: 5 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -288.143027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.143027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.188979 (E_RNA) where: Base-Base interactions energy: -199.129 where: short stacking energy: -83.541 Base-Backbone interact. energy: -0.002 local terms energy: -89.058438 where: bonds (distance) C4'-P energy: -13.095 bonds (distance) P-C4' energy: -16.054 flat angles C4'-P-C4' energy: -19.240 flat angles P-C4'-P energy: -13.628 tors. eta vs tors. theta energy: -27.041 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: 6, replica: 1 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -278.564446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.564446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.627258 (E_RNA) where: Base-Base interactions energy: -197.746 where: short stacking energy: -88.867 Base-Backbone interact. energy: -0.018 local terms energy: -80.863452 where: bonds (distance) C4'-P energy: -14.864 bonds (distance) P-C4' energy: -16.181 flat angles C4'-P-C4' energy: -13.854 flat angles P-C4'-P energy: -10.743 tors. eta vs tors. theta energy: -25.222 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -288.075042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.075042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.140474 (E_RNA) where: Base-Base interactions energy: -200.553 where: short stacking energy: -85.781 Base-Backbone interact. energy: 4.155 local terms energy: -91.742095 where: bonds (distance) C4'-P energy: -17.460 bonds (distance) P-C4' energy: -18.092 flat angles C4'-P-C4' energy: -18.065 flat angles P-C4'-P energy: -13.630 tors. eta vs tors. theta energy: -24.495 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: 8, replica: 4 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -281.960466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.960466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.361378 (E_RNA) where: Base-Base interactions energy: -197.745 where: short stacking energy: -85.963 Base-Backbone interact. energy: -0.129 local terms energy: -84.487264 where: bonds (distance) C4'-P energy: -15.751 bonds (distance) P-C4' energy: -17.508 flat angles C4'-P-C4' energy: -12.424 flat angles P-C4'-P energy: -11.319 tors. eta vs tors. theta energy: -27.486 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -271.310441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.310441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.688631 (E_RNA) where: Base-Base interactions energy: -187.737 where: short stacking energy: -85.529 Base-Backbone interact. energy: -0.126 local terms energy: -83.825397 where: bonds (distance) C4'-P energy: -14.854 bonds (distance) P-C4' energy: -15.404 flat angles C4'-P-C4' energy: -20.103 flat angles P-C4'-P energy: -7.057 tors. eta vs tors. theta energy: -26.407 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -258.527351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.527351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.030679 (E_RNA) where: Base-Base interactions energy: -180.754 where: short stacking energy: -77.292 Base-Backbone interact. energy: -0.033 local terms energy: -78.244025 where: bonds (distance) C4'-P energy: -14.558 bonds (distance) P-C4' energy: -7.945 flat angles C4'-P-C4' energy: -19.689 flat angles P-C4'-P energy: -10.772 tors. eta vs tors. theta energy: -25.281 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -301.997980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.997980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.064318 (E_RNA) where: Base-Base interactions energy: -214.691 where: short stacking energy: -90.755 Base-Backbone interact. energy: -0.071 local terms energy: -87.302168 where: bonds (distance) C4'-P energy: -19.835 bonds (distance) P-C4' energy: -9.973 flat angles C4'-P-C4' energy: -18.571 flat angles P-C4'-P energy: -11.124 tors. eta vs tors. theta energy: -27.800 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: 225 Temperature: 0.950000 Total energy: -298.286570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.286570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.348387 (E_RNA) where: Base-Base interactions energy: -207.457 where: short stacking energy: -90.097 Base-Backbone interact. energy: -0.001 local terms energy: -90.890292 where: bonds (distance) C4'-P energy: -13.485 bonds (distance) P-C4' energy: -18.594 flat angles C4'-P-C4' energy: -16.722 flat angles P-C4'-P energy: -13.940 tors. eta vs tors. theta energy: -28.150 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: 6 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -289.669253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.669253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.739162 (E_RNA) where: Base-Base interactions energy: -205.341 where: short stacking energy: -83.407 Base-Backbone interact. energy: -0.002 local terms energy: -84.396556 where: bonds (distance) C4'-P energy: -17.451 bonds (distance) P-C4' energy: -16.334 flat angles C4'-P-C4' energy: -13.841 flat angles P-C4'-P energy: -14.111 tors. eta vs tors. theta energy: -22.660 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -299.593312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.593312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.771744 (E_RNA) where: Base-Base interactions energy: -204.817 where: short stacking energy: -89.972 Base-Backbone interact. energy: -0.042 local terms energy: -94.912637 where: bonds (distance) C4'-P energy: -18.113 bonds (distance) P-C4' energy: -14.644 flat angles C4'-P-C4' energy: -20.889 flat angles P-C4'-P energy: -14.344 tors. eta vs tors. theta energy: -26.922 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: 8 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -288.736315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.736315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.951462 (E_RNA) where: Base-Base interactions energy: -194.307 where: short stacking energy: -81.954 Base-Backbone interact. energy: -0.166 local terms energy: -94.479129 where: bonds (distance) C4'-P energy: -14.749 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -17.276 flat angles P-C4'-P energy: -16.727 tors. eta vs tors. theta energy: -27.087 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -287.729175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.729175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.833874 (E_RNA) where: Base-Base interactions energy: -196.156 where: short stacking energy: -83.936 Base-Backbone interact. energy: -0.003 local terms energy: -91.674935 where: bonds (distance) C4'-P energy: -18.578 bonds (distance) P-C4' energy: -17.579 flat angles C4'-P-C4' energy: -15.331 flat angles P-C4'-P energy: -13.784 tors. eta vs tors. theta energy: -26.404 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: 1 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -285.013697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.013697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.130604 (E_RNA) where: Base-Base interactions energy: -200.258 where: short stacking energy: -87.696 Base-Backbone interact. energy: -0.011 local terms energy: -84.861573 where: bonds (distance) C4'-P energy: -16.854 bonds (distance) P-C4' energy: -17.335 flat angles C4'-P-C4' energy: -15.386 flat angles P-C4'-P energy: -9.028 tors. eta vs tors. theta energy: -26.259 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -276.704619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.704619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.894433 (E_RNA) where: Base-Base interactions energy: -191.774 where: short stacking energy: -80.776 Base-Backbone interact. energy: -0.105 local terms energy: -85.016205 where: bonds (distance) C4'-P energy: -17.329 bonds (distance) P-C4' energy: -17.963 flat angles C4'-P-C4' energy: -15.798 flat angles P-C4'-P energy: -7.344 tors. eta vs tors. theta energy: -26.582 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -265.588916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.588916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.893969 (E_RNA) where: Base-Base interactions energy: -186.780 where: short stacking energy: -72.893 Base-Backbone interact. energy: -0.372 local terms energy: -78.742181 where: bonds (distance) C4'-P energy: -11.720 bonds (distance) P-C4' energy: -14.363 flat angles C4'-P-C4' energy: -18.761 flat angles P-C4'-P energy: -9.078 tors. eta vs tors. theta energy: -24.821 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: 3 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -269.852928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.852928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.028429 (E_RNA) where: Base-Base interactions energy: -189.774 where: short stacking energy: -77.357 Base-Backbone interact. energy: -0.324 local terms energy: -79.930400 where: bonds (distance) C4'-P energy: -15.664 bonds (distance) P-C4' energy: -14.553 flat angles C4'-P-C4' energy: -14.264 flat angles P-C4'-P energy: -11.413 tors. eta vs tors. theta energy: -24.036 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -298.920826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.920826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.934774 (E_RNA) where: Base-Base interactions energy: -203.450 where: short stacking energy: -86.724 Base-Backbone interact. energy: -0.005 local terms energy: -95.480405 where: bonds (distance) C4'-P energy: -19.169 bonds (distance) P-C4' energy: -18.397 flat angles C4'-P-C4' energy: -19.339 flat angles P-C4'-P energy: -11.907 tors. eta vs tors. theta energy: -26.669 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -297.638105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.638105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.671874 (E_RNA) where: Base-Base interactions energy: -198.684 where: short stacking energy: -87.388 Base-Backbone interact. energy: -0.005 local terms energy: -98.983539 where: bonds (distance) C4'-P energy: -21.247 bonds (distance) P-C4' energy: -16.054 flat angles C4'-P-C4' energy: -20.379 flat angles P-C4'-P energy: -14.389 tors. eta vs tors. theta energy: -26.914 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -295.364478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.364478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.440476 (E_RNA) where: Base-Base interactions energy: -199.183 where: short stacking energy: -87.781 Base-Backbone interact. energy: -0.834 local terms energy: -95.423704 where: bonds (distance) C4'-P energy: -18.404 bonds (distance) P-C4' energy: -16.446 flat angles C4'-P-C4' energy: -21.168 flat angles P-C4'-P energy: -14.418 tors. eta vs tors. theta energy: -24.988 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: 6 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -292.272045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.272045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.411279 (E_RNA) where: Base-Base interactions energy: -194.076 where: short stacking energy: -81.005 Base-Backbone interact. energy: -0.488 local terms energy: -97.846506 where: bonds (distance) C4'-P energy: -18.362 bonds (distance) P-C4' energy: -19.968 flat angles C4'-P-C4' energy: -19.808 flat angles P-C4'-P energy: -13.608 tors. eta vs tors. theta energy: -26.100 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -279.765210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.765210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.030158 (E_RNA) where: Base-Base interactions energy: -195.302 where: short stacking energy: -79.975 Base-Backbone interact. energy: -0.005 local terms energy: -84.723078 where: bonds (distance) C4'-P energy: -13.129 bonds (distance) P-C4' energy: -16.412 flat angles C4'-P-C4' energy: -19.879 flat angles P-C4'-P energy: -10.659 tors. eta vs tors. theta energy: -24.643 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -280.001727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.001727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.373214 (E_RNA) where: Base-Base interactions energy: -198.554 where: short stacking energy: -87.893 Base-Backbone interact. energy: -0.143 local terms energy: -81.676608 where: bonds (distance) C4'-P energy: -17.149 bonds (distance) P-C4' energy: -15.501 flat angles C4'-P-C4' energy: -16.797 flat angles P-C4'-P energy: -8.476 tors. eta vs tors. theta energy: -23.753 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -278.050389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.050389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.262922 (E_RNA) where: Base-Base interactions energy: -194.959 where: short stacking energy: -83.636 Base-Backbone interact. energy: -0.001 local terms energy: -83.302516 where: bonds (distance) C4'-P energy: -12.834 bonds (distance) P-C4' energy: -19.360 flat angles C4'-P-C4' energy: -15.252 flat angles P-C4'-P energy: -10.788 tors. eta vs tors. theta energy: -25.069 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: 1 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -280.174338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.174338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.292976 (E_RNA) where: Base-Base interactions energy: -197.052 where: short stacking energy: -84.863 Base-Backbone interact. energy: -0.042 local terms energy: -83.199669 where: bonds (distance) C4'-P energy: -13.751 bonds (distance) P-C4' energy: -15.567 flat angles C4'-P-C4' energy: -17.773 flat angles P-C4'-P energy: -10.966 tors. eta vs tors. theta energy: -25.143 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -267.488358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.488358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.613891 (E_RNA) where: Base-Base interactions energy: -186.152 where: short stacking energy: -74.469 Base-Backbone interact. energy: -0.174 local terms energy: -81.288028 where: bonds (distance) C4'-P energy: -17.443 bonds (distance) P-C4' energy: -17.707 flat angles C4'-P-C4' energy: -14.736 flat angles P-C4'-P energy: -8.296 tors. eta vs tors. theta energy: -23.106 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -254.085249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.085249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.540758 (E_RNA) where: Base-Base interactions energy: -172.989 where: short stacking energy: -67.931 Base-Backbone interact. energy: 0.126 local terms energy: -81.678249 where: bonds (distance) C4'-P energy: -14.007 bonds (distance) P-C4' energy: -14.862 flat angles C4'-P-C4' energy: -13.421 flat angles P-C4'-P energy: -16.099 tors. eta vs tors. theta energy: -23.289 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -297.242419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.242419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.283245 (E_RNA) where: Base-Base interactions energy: -203.291 where: short stacking energy: -89.863 Base-Backbone interact. energy: -0.043 local terms energy: -93.949670 where: bonds (distance) C4'-P energy: -16.887 bonds (distance) P-C4' energy: -19.147 flat angles C4'-P-C4' energy: -17.249 flat angles P-C4'-P energy: -15.553 tors. eta vs tors. theta energy: -25.114 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -297.756050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.756050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.849486 (E_RNA) where: Base-Base interactions energy: -203.826 where: short stacking energy: -85.545 Base-Backbone interact. energy: -0.307 local terms energy: -93.716089 where: bonds (distance) C4'-P energy: -17.530 bonds (distance) P-C4' energy: -19.681 flat angles C4'-P-C4' energy: -19.538 flat angles P-C4'-P energy: -9.012 tors. eta vs tors. theta energy: -27.955 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -297.006820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.006820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.032423 (E_RNA) where: Base-Base interactions energy: -206.076 where: short stacking energy: -91.055 Base-Backbone interact. energy: -0.080 local terms energy: -90.875885 where: bonds (distance) C4'-P energy: -12.860 bonds (distance) P-C4' energy: -17.484 flat angles C4'-P-C4' energy: -21.608 flat angles P-C4'-P energy: -10.894 tors. eta vs tors. theta energy: -28.030 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -291.982530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.982530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.237042 (E_RNA) where: Base-Base interactions energy: -207.233 where: short stacking energy: -86.875 Base-Backbone interact. energy: -0.910 local terms energy: -84.093840 where: bonds (distance) C4'-P energy: -14.070 bonds (distance) P-C4' energy: -17.492 flat angles C4'-P-C4' energy: -17.268 flat angles P-C4'-P energy: -8.437 tors. eta vs tors. theta energy: -26.825 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: 6 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -294.866560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.866560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.399616 (E_RNA) where: Base-Base interactions energy: -202.835 where: short stacking energy: -94.164 Base-Backbone interact. energy: -0.104 local terms energy: -92.460955 where: bonds (distance) C4'-P energy: -15.227 bonds (distance) P-C4' energy: -18.340 flat angles C4'-P-C4' energy: -20.492 flat angles P-C4'-P energy: -9.844 tors. eta vs tors. theta energy: -28.558 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: 4 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -283.590272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.590272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.710934 (E_RNA) where: Base-Base interactions energy: -191.875 where: short stacking energy: -82.708 Base-Backbone interact. energy: -0.082 local terms energy: -91.753582 where: bonds (distance) C4'-P energy: -16.788 bonds (distance) P-C4' energy: -17.762 flat angles C4'-P-C4' energy: -19.292 flat angles P-C4'-P energy: -12.330 tors. eta vs tors. theta energy: -25.581 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: 7, replica: 10 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -278.096975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.096975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.185110 (E_RNA) where: Base-Base interactions energy: -196.108 where: short stacking energy: -83.029 Base-Backbone interact. energy: -0.293 local terms energy: -81.783571 where: bonds (distance) C4'-P energy: -11.766 bonds (distance) P-C4' energy: -14.871 flat angles C4'-P-C4' energy: -19.769 flat angles P-C4'-P energy: -11.542 tors. eta vs tors. theta energy: -23.836 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -273.979406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.979406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.027278 (E_RNA) where: Base-Base interactions energy: -197.244 where: short stacking energy: -88.554 Base-Backbone interact. energy: -0.003 local terms energy: -76.780402 where: bonds (distance) C4'-P energy: -9.648 bonds (distance) P-C4' energy: -15.413 flat angles C4'-P-C4' energy: -17.154 flat angles P-C4'-P energy: -9.493 tors. eta vs tors. theta energy: -25.073 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: 9, replica: 1 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -268.463273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.463273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.745738 (E_RNA) where: Base-Base interactions energy: -185.350 where: short stacking energy: -82.921 Base-Backbone interact. energy: -0.584 local terms energy: -82.811840 where: bonds (distance) C4'-P energy: -13.842 bonds (distance) P-C4' energy: -17.995 flat angles C4'-P-C4' energy: -16.418 flat angles P-C4'-P energy: -8.490 tors. eta vs tors. theta energy: -26.068 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -261.830008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.830008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.901258 (E_RNA) where: Base-Base interactions energy: -192.433 where: short stacking energy: -84.354 Base-Backbone interact. energy: -0.055 local terms energy: -69.413577 where: bonds (distance) C4'-P energy: -13.170 bonds (distance) P-C4' energy: -9.655 flat angles C4'-P-C4' energy: -15.207 flat angles P-C4'-P energy: -8.834 tors. eta vs tors. theta energy: -22.549 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: 1, replica: 5 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -300.126356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.126356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.204449 (E_RNA) where: Base-Base interactions energy: -208.124 where: short stacking energy: -91.278 Base-Backbone interact. energy: -0.003 local terms energy: -92.077537 where: bonds (distance) C4'-P energy: -20.598 bonds (distance) P-C4' energy: -16.100 flat angles C4'-P-C4' energy: -15.525 flat angles P-C4'-P energy: -13.711 tors. eta vs tors. theta energy: -26.143 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: 228 Temperature: 0.950000 Total energy: -298.455241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.455241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.893422 (E_RNA) where: Base-Base interactions energy: -201.945 where: short stacking energy: -91.606 Base-Backbone interact. energy: -0.557 local terms energy: -96.391713 where: bonds (distance) C4'-P energy: -18.747 bonds (distance) P-C4' energy: -20.501 flat angles C4'-P-C4' energy: -18.534 flat angles P-C4'-P energy: -10.575 tors. eta vs tors. theta energy: -28.035 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: 3, replica: 8 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -289.284271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.284271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.297194 (E_RNA) where: Base-Base interactions energy: -197.469 where: short stacking energy: -83.260 Base-Backbone interact. energy: -0.011 local terms energy: -91.817066 where: bonds (distance) C4'-P energy: -15.344 bonds (distance) P-C4' energy: -20.204 flat angles C4'-P-C4' energy: -17.342 flat angles P-C4'-P energy: -11.056 tors. eta vs tors. theta energy: -27.871 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: 4, replica: 2 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -291.534275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.534275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.762130 (E_RNA) where: Base-Base interactions energy: -200.936 where: short stacking energy: -92.354 Base-Backbone interact. energy: -0.088 local terms energy: -90.738650 where: bonds (distance) C4'-P energy: -18.164 bonds (distance) P-C4' energy: -12.441 flat angles C4'-P-C4' energy: -18.803 flat angles P-C4'-P energy: -12.892 tors. eta vs tors. theta energy: -28.438 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: 6 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -279.721958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.721958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.820088 (E_RNA) where: Base-Base interactions energy: -191.185 where: short stacking energy: -82.251 Base-Backbone interact. energy: 0.759 local terms energy: -89.393860 where: bonds (distance) C4'-P energy: -18.043 bonds (distance) P-C4' energy: -18.374 flat angles C4'-P-C4' energy: -16.934 flat angles P-C4'-P energy: -12.106 tors. eta vs tors. theta energy: -23.937 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: 4 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -281.493633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.493633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.641883 (E_RNA) where: Base-Base interactions energy: -195.326 where: short stacking energy: -74.938 Base-Backbone interact. energy: 0.236 local terms energy: -86.551662 where: bonds (distance) C4'-P energy: -16.255 bonds (distance) P-C4' energy: -18.075 flat angles C4'-P-C4' energy: -17.267 flat angles P-C4'-P energy: -9.437 tors. eta vs tors. theta energy: -25.517 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: 10 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -280.326388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.326388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.468895 (E_RNA) where: Base-Base interactions energy: -192.978 where: short stacking energy: -80.322 Base-Backbone interact. energy: -0.001 local terms energy: -87.489831 where: bonds (distance) C4'-P energy: -15.358 bonds (distance) P-C4' energy: -16.638 flat angles C4'-P-C4' energy: -19.278 flat angles P-C4'-P energy: -8.113 tors. eta vs tors. theta energy: -28.103 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -277.856607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.856607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.950391 (E_RNA) where: Base-Base interactions energy: -188.506 where: short stacking energy: -83.373 Base-Backbone interact. energy: -0.105 local terms energy: -89.338965 where: bonds (distance) C4'-P energy: -18.404 bonds (distance) P-C4' energy: -13.330 flat angles C4'-P-C4' energy: -19.797 flat angles P-C4'-P energy: -10.814 tors. eta vs tors. theta energy: -26.994 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: 9 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -265.971816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.971816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.308223 (E_RNA) where: Base-Base interactions energy: -189.724 where: short stacking energy: -80.639 Base-Backbone interact. energy: -0.020 local terms energy: -76.563793 where: bonds (distance) C4'-P energy: -6.341 bonds (distance) P-C4' energy: -16.322 flat angles C4'-P-C4' energy: -16.770 flat angles P-C4'-P energy: -9.621 tors. eta vs tors. theta energy: -27.511 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: 10, replica: 1 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -268.016658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.016658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.201406 (E_RNA) where: Base-Base interactions energy: -192.342 where: short stacking energy: -81.023 Base-Backbone interact. energy: 0.679 local terms energy: -76.538520 where: bonds (distance) C4'-P energy: -14.458 bonds (distance) P-C4' energy: -8.885 flat angles C4'-P-C4' energy: -19.813 flat angles P-C4'-P energy: -9.531 tors. eta vs tors. theta energy: -23.851 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: 1, replica: 5 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -303.510889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.510889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.581365 (E_RNA) where: Base-Base interactions energy: -207.890 where: short stacking energy: -92.313 Base-Backbone interact. energy: -0.353 local terms energy: -95.338618 where: bonds (distance) C4'-P energy: -21.169 bonds (distance) P-C4' energy: -16.166 flat angles C4'-P-C4' energy: -20.444 flat angles P-C4'-P energy: -10.500 tors. eta vs tors. theta energy: -27.059 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: 8 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -299.814958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.814958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.860230 (E_RNA) where: Base-Base interactions energy: -202.920 where: short stacking energy: -82.544 Base-Backbone interact. energy: 0.565 local terms energy: -97.505597 where: bonds (distance) C4'-P energy: -20.200 bonds (distance) P-C4' energy: -19.009 flat angles C4'-P-C4' energy: -18.883 flat angles P-C4'-P energy: -13.208 tors. eta vs tors. theta energy: -26.205 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -297.877414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.877414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.053665 (E_RNA) where: Base-Base interactions energy: -202.952 where: short stacking energy: -91.457 Base-Backbone interact. energy: -0.005 local terms energy: -95.096105 where: bonds (distance) C4'-P energy: -19.578 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -19.474 flat angles P-C4'-P energy: -12.510 tors. eta vs tors. theta energy: -28.571 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -299.622726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.622726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.705684 (E_RNA) where: Base-Base interactions energy: -206.125 where: short stacking energy: -87.041 Base-Backbone interact. energy: -0.251 local terms energy: -93.328958 where: bonds (distance) C4'-P energy: -17.301 bonds (distance) P-C4' energy: -16.316 flat angles C4'-P-C4' energy: -19.447 flat angles P-C4'-P energy: -10.732 tors. eta vs tors. theta energy: -29.533 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -292.256404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.256404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.305739 (E_RNA) where: Base-Base interactions energy: -197.669 where: short stacking energy: -86.739 Base-Backbone interact. energy: -0.002 local terms energy: -94.634399 where: bonds (distance) C4'-P energy: -14.772 bonds (distance) P-C4' energy: -19.781 flat angles C4'-P-C4' energy: -20.537 flat angles P-C4'-P energy: -13.895 tors. eta vs tors. theta energy: -25.649 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: 6, replica: 10 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -287.271510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.271510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.794147 (E_RNA) where: Base-Base interactions energy: -190.889 where: short stacking energy: -82.913 Base-Backbone interact. energy: -0.135 local terms energy: -96.769690 where: bonds (distance) C4'-P energy: -16.777 bonds (distance) P-C4' energy: -19.733 flat angles C4'-P-C4' energy: -20.535 flat angles P-C4'-P energy: -13.835 tors. eta vs tors. theta energy: -25.890 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -271.731748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.731748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.756754 (E_RNA) where: Base-Base interactions energy: -196.679 where: short stacking energy: -85.413 Base-Backbone interact. energy: -0.812 local terms energy: -74.265661 where: bonds (distance) C4'-P energy: -9.000 bonds (distance) P-C4' energy: -15.434 flat angles C4'-P-C4' energy: -16.158 flat angles P-C4'-P energy: -10.565 tors. eta vs tors. theta energy: -23.109 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: 8, replica: 9 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -275.573746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.573746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.680504 (E_RNA) where: Base-Base interactions energy: -190.614 where: short stacking energy: -79.828 Base-Backbone interact. energy: -0.034 local terms energy: -85.032627 where: bonds (distance) C4'-P energy: -17.632 bonds (distance) P-C4' energy: -11.823 flat angles C4'-P-C4' energy: -19.339 flat angles P-C4'-P energy: -9.498 tors. eta vs tors. theta energy: -26.741 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: 3 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -268.033435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.033435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.544365 (E_RNA) where: Base-Base interactions energy: -186.372 where: short stacking energy: -79.750 Base-Backbone interact. energy: -0.011 local terms energy: -82.161245 where: bonds (distance) C4'-P energy: -12.653 bonds (distance) P-C4' energy: -17.937 flat angles C4'-P-C4' energy: -19.023 flat angles P-C4'-P energy: -8.019 tors. eta vs tors. theta energy: -24.530 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -265.945746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.945746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.493018 (E_RNA) where: Base-Base interactions energy: -179.831 where: short stacking energy: -74.673 Base-Backbone interact. energy: -0.018 local terms energy: -86.643687 where: bonds (distance) C4'-P energy: -14.604 bonds (distance) P-C4' energy: -13.888 flat angles C4'-P-C4' energy: -19.981 flat angles P-C4'-P energy: -12.247 tors. eta vs tors. theta energy: -25.924 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: 1, replica: 8 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -308.255689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.255689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.373623 (E_RNA) where: Base-Base interactions energy: -213.024 where: short stacking energy: -90.600 Base-Backbone interact. energy: -0.291 local terms energy: -95.059365 where: bonds (distance) C4'-P energy: -18.420 bonds (distance) P-C4' energy: -19.144 flat angles C4'-P-C4' energy: -20.746 flat angles P-C4'-P energy: -12.120 tors. eta vs tors. theta energy: -24.629 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: 5 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -300.799862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.799862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.140603 (E_RNA) where: Base-Base interactions energy: -206.049 where: short stacking energy: -88.354 Base-Backbone interact. energy: 0.207 local terms energy: -95.298952 where: bonds (distance) C4'-P energy: -16.063 bonds (distance) P-C4' energy: -19.443 flat angles C4'-P-C4' energy: -17.945 flat angles P-C4'-P energy: -13.623 tors. eta vs tors. theta energy: -28.225 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: 230 Temperature: 1.000000 Total energy: -297.829271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.829271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.840827 (E_RNA) where: Base-Base interactions energy: -201.123 where: short stacking energy: -84.774 Base-Backbone interact. energy: -0.122 local terms energy: -96.595168 where: bonds (distance) C4'-P energy: -12.405 bonds (distance) P-C4' energy: -20.613 flat angles C4'-P-C4' energy: -20.643 flat angles P-C4'-P energy: -15.884 tors. eta vs tors. theta energy: -27.051 Dist. restrs. and SS energy: 0.012 (S_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: -292.679517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.679517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.767580 (E_RNA) where: Base-Base interactions energy: -196.972 where: short stacking energy: -87.916 Base-Backbone interact. energy: -0.104 local terms energy: -95.691532 where: bonds (distance) C4'-P energy: -19.425 bonds (distance) P-C4' energy: -17.480 flat angles C4'-P-C4' energy: -19.290 flat angles P-C4'-P energy: -10.970 tors. eta vs tors. theta energy: -28.527 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -283.001903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.001903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.057985 (E_RNA) where: Base-Base interactions energy: -199.928 where: short stacking energy: -87.057 Base-Backbone interact. energy: -0.307 local terms energy: -82.822459 where: bonds (distance) C4'-P energy: -13.547 bonds (distance) P-C4' energy: -15.297 flat angles C4'-P-C4' energy: -18.533 flat angles P-C4'-P energy: -10.604 tors. eta vs tors. theta energy: -24.842 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: 6, replica: 2 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -278.286164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.286164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.483168 (E_RNA) where: Base-Base interactions energy: -193.588 where: short stacking energy: -84.629 Base-Backbone interact. energy: -0.008 local terms energy: -84.887840 where: bonds (distance) C4'-P energy: -19.777 bonds (distance) P-C4' energy: -9.408 flat angles C4'-P-C4' energy: -18.174 flat angles P-C4'-P energy: -11.230 tors. eta vs tors. theta energy: -26.299 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -290.892327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.892327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.927611 (E_RNA) where: Base-Base interactions energy: -195.652 where: short stacking energy: -84.937 Base-Backbone interact. energy: -0.001 local terms energy: -95.275359 where: bonds (distance) C4'-P energy: -18.159 bonds (distance) P-C4' energy: -18.044 flat angles C4'-P-C4' energy: -19.623 flat angles P-C4'-P energy: -13.919 tors. eta vs tors. theta energy: -25.531 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: 8, replica: 4 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -277.724228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.724228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.965313 (E_RNA) where: Base-Base interactions energy: -193.905 where: short stacking energy: -85.478 Base-Backbone interact. energy: -0.103 local terms energy: -83.957280 where: bonds (distance) C4'-P energy: -13.729 bonds (distance) P-C4' energy: -15.798 flat angles C4'-P-C4' energy: -16.041 flat angles P-C4'-P energy: -11.774 tors. eta vs tors. theta energy: -26.616 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -265.669167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.669167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.097637 (E_RNA) where: Base-Base interactions energy: -194.982 where: short stacking energy: -81.760 Base-Backbone interact. energy: -0.004 local terms energy: -71.111379 where: bonds (distance) C4'-P energy: -9.581 bonds (distance) P-C4' energy: -14.422 flat angles C4'-P-C4' energy: -9.956 flat angles P-C4'-P energy: -10.182 tors. eta vs tors. theta energy: -26.970 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: 3 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -243.129779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.129779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.831492 (E_RNA) where: Base-Base interactions energy: -167.112 where: short stacking energy: -69.116 Base-Backbone interact. energy: -0.013 local terms energy: -76.707128 where: bonds (distance) C4'-P energy: -15.177 bonds (distance) P-C4' energy: -15.231 flat angles C4'-P-C4' energy: -13.335 flat angles P-C4'-P energy: -10.612 tors. eta vs tors. theta energy: -22.352 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -303.299824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.299824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.346921 (E_RNA) where: Base-Base interactions energy: -214.452 where: short stacking energy: -94.412 Base-Backbone interact. energy: -0.000 local terms energy: -88.894677 where: bonds (distance) C4'-P energy: -18.965 bonds (distance) P-C4' energy: -16.372 flat angles C4'-P-C4' energy: -19.696 flat angles P-C4'-P energy: -6.650 tors. eta vs tors. theta energy: -27.211 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -297.016966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.016966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.154492 (E_RNA) where: Base-Base interactions energy: -198.474 where: short stacking energy: -83.294 Base-Backbone interact. energy: -0.001 local terms energy: -98.680009 where: bonds (distance) C4'-P energy: -18.837 bonds (distance) P-C4' energy: -20.949 flat angles C4'-P-C4' energy: -20.879 flat angles P-C4'-P energy: -11.916 tors. eta vs tors. theta energy: -26.099 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -297.124994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.124994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.254960 (E_RNA) where: Base-Base interactions energy: -203.073 where: short stacking energy: -88.676 Base-Backbone interact. energy: -0.105 local terms energy: -94.076901 where: bonds (distance) C4'-P energy: -17.376 bonds (distance) P-C4' energy: -15.990 flat angles C4'-P-C4' energy: -19.584 flat angles P-C4'-P energy: -13.529 tors. eta vs tors. theta energy: -27.599 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -292.920898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.920898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.927446 (E_RNA) where: Base-Base interactions energy: -201.235 where: short stacking energy: -85.153 Base-Backbone interact. energy: -0.001 local terms energy: -91.691471 where: bonds (distance) C4'-P energy: -16.491 bonds (distance) P-C4' energy: -17.801 flat angles C4'-P-C4' energy: -19.718 flat angles P-C4'-P energy: -9.387 tors. eta vs tors. theta energy: -28.295 Dist. restrs. and SS energy: 0.007 (S_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: -286.482228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.482228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.372125 (E_RNA) where: Base-Base interactions energy: -198.773 where: short stacking energy: -89.504 Base-Backbone interact. energy: -0.483 local terms energy: -88.115676 where: bonds (distance) C4'-P energy: -14.757 bonds (distance) P-C4' energy: -18.446 flat angles C4'-P-C4' energy: -17.285 flat angles P-C4'-P energy: -10.390 tors. eta vs tors. theta energy: -27.238 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -283.868852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.868852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.105513 (E_RNA) where: Base-Base interactions energy: -201.158 where: short stacking energy: -92.384 Base-Backbone interact. energy: -0.143 local terms energy: -82.804369 where: bonds (distance) C4'-P energy: -18.006 bonds (distance) P-C4' energy: -14.326 flat angles C4'-P-C4' energy: -18.246 flat angles P-C4'-P energy: -5.451 tors. eta vs tors. theta energy: -26.776 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: 9 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -271.574747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.574747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.828562 (E_RNA) where: Base-Base interactions energy: -196.043 where: short stacking energy: -82.540 Base-Backbone interact. energy: -0.009 local terms energy: -75.776464 where: bonds (distance) C4'-P energy: -17.650 bonds (distance) P-C4' energy: -15.948 flat angles C4'-P-C4' energy: -17.680 flat angles P-C4'-P energy: -4.624 tors. eta vs tors. theta energy: -19.874 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -278.167177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.167177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.847889 (E_RNA) where: Base-Base interactions energy: -187.104 where: short stacking energy: -78.854 Base-Backbone interact. energy: -0.089 local terms energy: -91.654648 where: bonds (distance) C4'-P energy: -18.122 bonds (distance) P-C4' energy: -17.545 flat angles C4'-P-C4' energy: -16.043 flat angles P-C4'-P energy: -14.032 tors. eta vs tors. theta energy: -25.913 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -259.941709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.941709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.518423 (E_RNA) where: Base-Base interactions energy: -184.734 where: short stacking energy: -75.559 Base-Backbone interact. energy: -0.311 local terms energy: -75.473125 where: bonds (distance) C4'-P energy: -11.308 bonds (distance) P-C4' energy: -10.050 flat angles C4'-P-C4' energy: -17.785 flat angles P-C4'-P energy: -13.981 tors. eta vs tors. theta energy: -22.351 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: 3 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -209.586033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.586033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.668528 (E_RNA) where: Base-Base interactions energy: -144.725 where: short stacking energy: -60.673 Base-Backbone interact. energy: -0.129 local terms energy: -65.815058 where: bonds (distance) C4'-P energy: -14.516 bonds (distance) P-C4' energy: -15.940 flat angles C4'-P-C4' energy: -13.852 flat angles P-C4'-P energy: -5.969 tors. eta vs tors. theta energy: -15.539 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -300.530968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.530968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.595235 (E_RNA) where: Base-Base interactions energy: -211.745 where: short stacking energy: -89.445 Base-Backbone interact. energy: -0.243 local terms energy: -88.607965 where: bonds (distance) C4'-P energy: -14.251 bonds (distance) P-C4' energy: -18.430 flat angles C4'-P-C4' energy: -18.541 flat angles P-C4'-P energy: -11.026 tors. eta vs tors. theta energy: -26.360 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: 8 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -297.465969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.465969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.709394 (E_RNA) where: Base-Base interactions energy: -208.025 where: short stacking energy: -92.249 Base-Backbone interact. energy: -0.000 local terms energy: -89.684058 where: bonds (distance) C4'-P energy: -14.484 bonds (distance) P-C4' energy: -17.355 flat angles C4'-P-C4' energy: -20.238 flat angles P-C4'-P energy: -11.144 tors. eta vs tors. theta energy: -26.463 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -299.214343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.214343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.524034 (E_RNA) where: Base-Base interactions energy: -206.229 where: short stacking energy: -89.677 Base-Backbone interact. energy: -0.001 local terms energy: -93.293909 where: bonds (distance) C4'-P energy: -18.178 bonds (distance) P-C4' energy: -18.981 flat angles C4'-P-C4' energy: -18.158 flat angles P-C4'-P energy: -12.136 tors. eta vs tors. theta energy: -25.841 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -293.662697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.662697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.211947 (E_RNA) where: Base-Base interactions energy: -199.797 where: short stacking energy: -87.013 Base-Backbone interact. energy: -0.002 local terms energy: -94.412836 where: bonds (distance) C4'-P energy: -15.612 bonds (distance) P-C4' energy: -17.057 flat angles C4'-P-C4' energy: -21.106 flat angles P-C4'-P energy: -14.328 tors. eta vs tors. theta energy: -26.310 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: 5, replica: 7 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -286.440925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.440925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.440925 (E_RNA) where: Base-Base interactions energy: -195.123 where: short stacking energy: -78.768 Base-Backbone interact. energy: -0.289 local terms energy: -91.028729 where: bonds (distance) C4'-P energy: -19.451 bonds (distance) P-C4' energy: -14.580 flat angles C4'-P-C4' energy: -19.917 flat angles P-C4'-P energy: -11.258 tors. eta vs tors. theta energy: -25.823 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: 6, replica: 2 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -273.964748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.964748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.299265 (E_RNA) where: Base-Base interactions energy: -185.652 where: short stacking energy: -84.536 Base-Backbone interact. energy: -0.216 local terms energy: -88.430453 where: bonds (distance) C4'-P energy: -13.886 bonds (distance) P-C4' energy: -18.103 flat angles C4'-P-C4' energy: -18.949 flat angles P-C4'-P energy: -10.585 tors. eta vs tors. theta energy: -26.908 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: 1 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -278.769894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.769894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.898848 (E_RNA) where: Base-Base interactions energy: -189.323 where: short stacking energy: -77.263 Base-Backbone interact. energy: -0.104 local terms energy: -89.471306 where: bonds (distance) C4'-P energy: -10.708 bonds (distance) P-C4' energy: -17.860 flat angles C4'-P-C4' energy: -20.183 flat angles P-C4'-P energy: -14.316 tors. eta vs tors. theta energy: -26.404 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: 9 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -273.563164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.563164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.001713 (E_RNA) where: Base-Base interactions energy: -189.707 where: short stacking energy: -81.460 Base-Backbone interact. energy: 0.450 local terms energy: -84.744666 where: bonds (distance) C4'-P energy: -11.186 bonds (distance) P-C4' energy: -18.756 flat angles C4'-P-C4' energy: -12.711 flat angles P-C4'-P energy: -17.080 tors. eta vs tors. theta energy: -25.011 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -264.459702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.459702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.165579 (E_RNA) where: Base-Base interactions energy: -179.906 where: short stacking energy: -78.785 Base-Backbone interact. energy: -0.045 local terms energy: -85.213798 where: bonds (distance) C4'-P energy: -13.010 bonds (distance) P-C4' energy: -18.045 flat angles C4'-P-C4' energy: -17.136 flat angles P-C4'-P energy: -12.419 tors. eta vs tors. theta energy: -24.604 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -231.189104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.189104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.946968 (E_RNA) where: Base-Base interactions energy: -156.605 where: short stacking energy: -68.496 Base-Backbone interact. energy: -0.079 local terms energy: -80.263659 where: bonds (distance) C4'-P energy: -9.965 bonds (distance) P-C4' energy: -20.860 flat angles C4'-P-C4' energy: -14.388 flat angles P-C4'-P energy: -14.337 tors. eta vs tors. theta energy: -20.713 Dist. restrs. and SS energy: 5.758 (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: 5 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -301.335597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.335597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.386316 (E_RNA) where: Base-Base interactions energy: -208.457 where: short stacking energy: -88.778 Base-Backbone interact. energy: -0.592 local terms energy: -92.337999 where: bonds (distance) C4'-P energy: -18.528 bonds (distance) P-C4' energy: -19.561 flat angles C4'-P-C4' energy: -20.729 flat angles P-C4'-P energy: -7.733 tors. eta vs tors. theta energy: -25.787 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -298.744568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.744568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.844328 (E_RNA) where: Base-Base interactions energy: -202.845 where: short stacking energy: -88.614 Base-Backbone interact. energy: -0.000 local terms energy: -95.999037 where: bonds (distance) C4'-P energy: -17.873 bonds (distance) P-C4' energy: -19.924 flat angles C4'-P-C4' energy: -19.323 flat angles P-C4'-P energy: -13.005 tors. eta vs tors. theta energy: -25.873 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -295.333589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.333589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.403156 (E_RNA) where: Base-Base interactions energy: -203.796 where: short stacking energy: -89.116 Base-Backbone interact. energy: -0.383 local terms energy: -91.223194 where: bonds (distance) C4'-P energy: -18.830 bonds (distance) P-C4' energy: -16.408 flat angles C4'-P-C4' energy: -18.466 flat angles P-C4'-P energy: -13.704 tors. eta vs tors. theta energy: -23.815 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -291.968717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.968717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.970363 (E_RNA) where: Base-Base interactions energy: -204.963 where: short stacking energy: -83.299 Base-Backbone interact. energy: 3.010 local terms energy: -90.017740 where: bonds (distance) C4'-P energy: -16.861 bonds (distance) P-C4' energy: -20.701 flat angles C4'-P-C4' energy: -15.606 flat angles P-C4'-P energy: -9.898 tors. eta vs tors. theta energy: -26.952 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -290.712695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.712695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.020751 (E_RNA) where: Base-Base interactions energy: -196.991 where: short stacking energy: -84.438 Base-Backbone interact. energy: -0.700 local terms energy: -93.329165 where: bonds (distance) C4'-P energy: -15.410 bonds (distance) P-C4' energy: -18.740 flat angles C4'-P-C4' energy: -19.725 flat angles P-C4'-P energy: -12.982 tors. eta vs tors. theta energy: -26.472 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: 1 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -290.804462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.804462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.819145 (E_RNA) where: Base-Base interactions energy: -202.587 where: short stacking energy: -81.329 Base-Backbone interact. energy: -0.242 local terms energy: -87.990605 where: bonds (distance) C4'-P energy: -16.838 bonds (distance) P-C4' energy: -15.919 flat angles C4'-P-C4' energy: -18.033 flat angles P-C4'-P energy: -12.016 tors. eta vs tors. theta energy: -25.184 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -283.771654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.771654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.019855 (E_RNA) where: Base-Base interactions energy: -198.495 where: short stacking energy: -86.541 Base-Backbone interact. energy: -0.023 local terms energy: -85.502071 where: bonds (distance) C4'-P energy: -16.851 bonds (distance) P-C4' energy: -14.678 flat angles C4'-P-C4' energy: -17.252 flat angles P-C4'-P energy: -11.784 tors. eta vs tors. theta energy: -24.936 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -275.159658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.159658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.446519 (E_RNA) where: Base-Base interactions energy: -195.020 where: short stacking energy: -82.040 Base-Backbone interact. energy: -0.243 local terms energy: -80.183154 where: bonds (distance) C4'-P energy: -10.943 bonds (distance) P-C4' energy: -18.039 flat angles C4'-P-C4' energy: -12.829 flat angles P-C4'-P energy: -12.881 tors. eta vs tors. theta energy: -25.491 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -264.680217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.680217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.294528 (E_RNA) where: Base-Base interactions energy: -182.164 where: short stacking energy: -80.401 Base-Backbone interact. energy: -0.025 local terms energy: -83.105631 where: bonds (distance) C4'-P energy: -15.939 bonds (distance) P-C4' energy: -13.701 flat angles C4'-P-C4' energy: -20.142 flat angles P-C4'-P energy: -11.030 tors. eta vs tors. theta energy: -22.293 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -234.577352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.577352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.875250 (E_RNA) where: Base-Base interactions energy: -167.848 where: short stacking energy: -70.318 Base-Backbone interact. energy: 0.761 local terms energy: -68.788010 where: bonds (distance) C4'-P energy: -9.982 bonds (distance) P-C4' energy: -12.668 flat angles C4'-P-C4' energy: -16.240 flat angles P-C4'-P energy: -10.290 tors. eta vs tors. theta energy: -19.608 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -309.492618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.492618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.515243 (E_RNA) where: Base-Base interactions energy: -209.685 where: short stacking energy: -91.870 Base-Backbone interact. energy: -0.001 local terms energy: -99.829486 where: bonds (distance) C4'-P energy: -20.270 bonds (distance) P-C4' energy: -18.867 flat angles C4'-P-C4' energy: -19.473 flat angles P-C4'-P energy: -12.053 tors. eta vs tors. theta energy: -29.167 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -297.317826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.317826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.476232 (E_RNA) where: Base-Base interactions energy: -205.250 where: short stacking energy: -87.213 Base-Backbone interact. energy: -0.129 local terms energy: -92.097120 where: bonds (distance) C4'-P energy: -18.796 bonds (distance) P-C4' energy: -15.315 flat angles C4'-P-C4' energy: -20.467 flat angles P-C4'-P energy: -11.387 tors. eta vs tors. theta energy: -26.133 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: 7 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -290.480613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.480613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.820287 (E_RNA) where: Base-Base interactions energy: -198.640 where: short stacking energy: -88.067 Base-Backbone interact. energy: -0.026 local terms energy: -92.154365 where: bonds (distance) C4'-P energy: -16.184 bonds (distance) P-C4' energy: -17.963 flat angles C4'-P-C4' energy: -20.000 flat angles P-C4'-P energy: -11.011 tors. eta vs tors. theta energy: -26.996 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -292.743344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.743344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.954549 (E_RNA) where: Base-Base interactions energy: -195.511 where: short stacking energy: -85.328 Base-Backbone interact. energy: -0.000 local terms energy: -97.443033 where: bonds (distance) C4'-P energy: -14.859 bonds (distance) P-C4' energy: -21.787 flat angles C4'-P-C4' energy: -19.591 flat angles P-C4'-P energy: -14.369 tors. eta vs tors. theta energy: -26.837 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: 1 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -293.099094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.099094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.206335 (E_RNA) where: Base-Base interactions energy: -204.802 where: short stacking energy: -90.738 Base-Backbone interact. energy: 0.603 local terms energy: -89.006813 where: bonds (distance) C4'-P energy: -16.498 bonds (distance) P-C4' energy: -17.128 flat angles C4'-P-C4' energy: -19.997 flat angles P-C4'-P energy: -9.364 tors. eta vs tors. theta energy: -26.018 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -283.497116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.497116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.515538 (E_RNA) where: Base-Base interactions energy: -190.495 where: short stacking energy: -84.634 Base-Backbone interact. energy: -0.327 local terms energy: -93.694057 where: bonds (distance) C4'-P energy: -16.769 bonds (distance) P-C4' energy: -17.511 flat angles C4'-P-C4' energy: -18.496 flat angles P-C4'-P energy: -13.389 tors. eta vs tors. theta energy: -27.530 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -277.609533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.609533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.797336 (E_RNA) where: Base-Base interactions energy: -186.452 where: short stacking energy: -77.678 Base-Backbone interact. energy: -0.010 local terms energy: -91.335812 where: bonds (distance) C4'-P energy: -15.505 bonds (distance) P-C4' energy: -18.542 flat angles C4'-P-C4' energy: -19.075 flat angles P-C4'-P energy: -11.782 tors. eta vs tors. theta energy: -26.431 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: 2 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -275.325939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.325939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.600694 (E_RNA) where: Base-Base interactions energy: -194.469 where: short stacking energy: -83.594 Base-Backbone interact. energy: -0.001 local terms energy: -81.130215 where: bonds (distance) C4'-P energy: -13.248 bonds (distance) P-C4' energy: -12.289 flat angles C4'-P-C4' energy: -21.116 flat angles P-C4'-P energy: -11.825 tors. eta vs tors. theta energy: -22.653 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: 3 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -247.567579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.567579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.809614 (E_RNA) where: Base-Base interactions energy: -173.511 where: short stacking energy: -73.706 Base-Backbone interact. energy: -0.399 local terms energy: -73.899927 where: bonds (distance) C4'-P energy: -10.955 bonds (distance) P-C4' energy: -18.263 flat angles C4'-P-C4' energy: -10.590 flat angles P-C4'-P energy: -11.410 tors. eta vs tors. theta energy: -22.682 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: 9 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -265.513977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.513977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.704643 (E_RNA) where: Base-Base interactions energy: -188.759 where: short stacking energy: -77.157 Base-Backbone interact. energy: -0.168 local terms energy: -76.777656 where: bonds (distance) C4'-P energy: -10.091 bonds (distance) P-C4' energy: -17.457 flat angles C4'-P-C4' energy: -13.232 flat angles P-C4'-P energy: -12.841 tors. eta vs tors. theta energy: -23.157 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: 1, replica: 10 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -304.339347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.339347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.472395 (E_RNA) where: Base-Base interactions energy: -210.177 where: short stacking energy: -93.927 Base-Backbone interact. energy: -0.229 local terms energy: -94.066188 where: bonds (distance) C4'-P energy: -13.444 bonds (distance) P-C4' energy: -19.755 flat angles C4'-P-C4' energy: -21.078 flat angles P-C4'-P energy: -11.664 tors. eta vs tors. theta energy: -28.125 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: 235 Temperature: 0.950000 Total energy: -296.378038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.378038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.537060 (E_RNA) where: Base-Base interactions energy: -207.371 where: short stacking energy: -90.864 Base-Backbone interact. energy: -0.082 local terms energy: -89.083310 where: bonds (distance) C4'-P energy: -15.600 bonds (distance) P-C4' energy: -15.591 flat angles C4'-P-C4' energy: -18.599 flat angles P-C4'-P energy: -10.110 tors. eta vs tors. theta energy: -29.183 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: 5 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -291.831648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.831648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.062538 (E_RNA) where: Base-Base interactions energy: -201.716 where: short stacking energy: -86.039 Base-Backbone interact. energy: -0.257 local terms energy: -90.089140 where: bonds (distance) C4'-P energy: -13.994 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -18.256 flat angles P-C4'-P energy: -11.088 tors. eta vs tors. theta energy: -28.390 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -292.331499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.331499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.535670 (E_RNA) where: Base-Base interactions energy: -203.714 where: short stacking energy: -85.255 Base-Backbone interact. energy: -0.292 local terms energy: -88.529266 where: bonds (distance) C4'-P energy: -13.514 bonds (distance) P-C4' energy: -16.249 flat angles C4'-P-C4' energy: -19.007 flat angles P-C4'-P energy: -11.273 tors. eta vs tors. theta energy: -28.486 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -289.272499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.272499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.434239 (E_RNA) where: Base-Base interactions energy: -203.479 where: short stacking energy: -87.195 Base-Backbone interact. energy: -0.689 local terms energy: -85.266207 where: bonds (distance) C4'-P energy: -13.703 bonds (distance) P-C4' energy: -14.279 flat angles C4'-P-C4' energy: -17.434 flat angles P-C4'-P energy: -13.786 tors. eta vs tors. theta energy: -26.064 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: 4 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -276.909595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.909595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.174548 (E_RNA) where: Base-Base interactions energy: -189.162 where: short stacking energy: -80.022 Base-Backbone interact. energy: -0.037 local terms energy: -87.975965 where: bonds (distance) C4'-P energy: -18.011 bonds (distance) P-C4' energy: -18.238 flat angles C4'-P-C4' energy: -20.542 flat angles P-C4'-P energy: -9.861 tors. eta vs tors. theta energy: -21.324 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -275.757932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.757932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.876348 (E_RNA) where: Base-Base interactions energy: -196.104 where: short stacking energy: -81.285 Base-Backbone interact. energy: -0.012 local terms energy: -79.760860 where: bonds (distance) C4'-P energy: -8.703 bonds (distance) P-C4' energy: -17.195 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -12.177 tors. eta vs tors. theta energy: -23.331 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -277.277887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.277887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.379462 (E_RNA) where: Base-Base interactions energy: -194.226 where: short stacking energy: -79.758 Base-Backbone interact. energy: -0.002 local terms energy: -83.151386 where: bonds (distance) C4'-P energy: -12.706 bonds (distance) P-C4' energy: -16.355 flat angles C4'-P-C4' energy: -18.726 flat angles P-C4'-P energy: -11.786 tors. eta vs tors. theta energy: -23.580 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: 9, replica: 3 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -269.712440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.712440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.770311 (E_RNA) where: Base-Base interactions energy: -182.815 where: short stacking energy: -68.896 Base-Backbone interact. energy: -0.040 local terms energy: -86.915501 where: bonds (distance) C4'-P energy: -17.277 bonds (distance) P-C4' energy: -20.293 flat angles C4'-P-C4' energy: -15.271 flat angles P-C4'-P energy: -12.724 tors. eta vs tors. theta energy: -21.351 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -268.783269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.783269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.105418 (E_RNA) where: Base-Base interactions energy: -183.114 where: short stacking energy: -74.085 Base-Backbone interact. energy: -0.034 local terms energy: -85.956590 where: bonds (distance) C4'-P energy: -16.763 bonds (distance) P-C4' energy: -18.090 flat angles C4'-P-C4' energy: -14.356 flat angles P-C4'-P energy: -11.370 tors. eta vs tors. theta energy: -25.377 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -291.817484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.817484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.944105 (E_RNA) where: Base-Base interactions energy: -198.066 where: short stacking energy: -83.785 Base-Backbone interact. energy: -0.087 local terms energy: -93.791313 where: bonds (distance) C4'-P energy: -18.321 bonds (distance) P-C4' energy: -17.939 flat angles C4'-P-C4' energy: -19.586 flat angles P-C4'-P energy: -10.379 tors. eta vs tors. theta energy: -27.567 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -307.120512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.120512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.275040 (E_RNA) where: Base-Base interactions energy: -213.289 where: short stacking energy: -88.952 Base-Backbone interact. energy: -0.011 local terms energy: -93.974169 where: bonds (distance) C4'-P energy: -13.427 bonds (distance) P-C4' energy: -17.113 flat angles C4'-P-C4' energy: -20.771 flat angles P-C4'-P energy: -13.985 tors. eta vs tors. theta energy: -28.679 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -296.709911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.709911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.979076 (E_RNA) where: Base-Base interactions energy: -200.663 where: short stacking energy: -86.593 Base-Backbone interact. energy: -0.081 local terms energy: -96.234609 where: bonds (distance) C4'-P energy: -17.323 bonds (distance) P-C4' energy: -17.653 flat angles C4'-P-C4' energy: -18.777 flat angles P-C4'-P energy: -13.284 tors. eta vs tors. theta energy: -29.197 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -288.954950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.954950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.129043 (E_RNA) where: Base-Base interactions energy: -202.041 where: short stacking energy: -83.075 Base-Backbone interact. energy: -0.001 local terms energy: -87.087234 where: bonds (distance) C4'-P energy: -14.120 bonds (distance) P-C4' energy: -17.013 flat angles C4'-P-C4' energy: -18.389 flat angles P-C4'-P energy: -9.853 tors. eta vs tors. theta energy: -27.713 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -285.934219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.934219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.090993 (E_RNA) where: Base-Base interactions energy: -195.086 where: short stacking energy: -85.897 Base-Backbone interact. energy: -0.206 local terms energy: -90.798948 where: bonds (distance) C4'-P energy: -19.471 bonds (distance) P-C4' energy: -13.645 flat angles C4'-P-C4' energy: -18.199 flat angles P-C4'-P energy: -12.102 tors. eta vs tors. theta energy: -27.382 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: 8 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -279.431360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.431360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.697096 (E_RNA) where: Base-Base interactions energy: -195.079 where: short stacking energy: -83.902 Base-Backbone interact. energy: -0.630 local terms energy: -83.987564 where: bonds (distance) C4'-P energy: -13.857 bonds (distance) P-C4' energy: -15.047 flat angles C4'-P-C4' energy: -20.201 flat angles P-C4'-P energy: -11.276 tors. eta vs tors. theta energy: -23.607 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: 2 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -284.547660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.547660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.071564 (E_RNA) where: Base-Base interactions energy: -194.038 where: short stacking energy: -84.362 Base-Backbone interact. energy: -0.081 local terms energy: -90.952884 where: bonds (distance) C4'-P energy: -19.012 bonds (distance) P-C4' energy: -14.723 flat angles C4'-P-C4' energy: -19.257 flat angles P-C4'-P energy: -9.970 tors. eta vs tors. theta energy: -27.991 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -274.092173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.092173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.248634 (E_RNA) where: Base-Base interactions energy: -189.841 where: short stacking energy: -77.458 Base-Backbone interact. energy: -0.300 local terms energy: -84.107250 where: bonds (distance) C4'-P energy: -14.876 bonds (distance) P-C4' energy: -12.829 flat angles C4'-P-C4' energy: -20.579 flat angles P-C4'-P energy: -12.025 tors. eta vs tors. theta energy: -23.797 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -274.307348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.307348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.494889 (E_RNA) where: Base-Base interactions energy: -195.172 where: short stacking energy: -85.751 Base-Backbone interact. energy: -0.075 local terms energy: -79.247542 where: bonds (distance) C4'-P energy: -16.466 bonds (distance) P-C4' energy: -14.882 flat angles C4'-P-C4' energy: -18.481 flat angles P-C4'-P energy: -1.726 tors. eta vs tors. theta energy: -27.693 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: 3 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -269.583967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.583967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.639389 (E_RNA) where: Base-Base interactions energy: -191.990 where: short stacking energy: -83.952 Base-Backbone interact. energy: -0.101 local terms energy: -77.548406 where: bonds (distance) C4'-P energy: -8.057 bonds (distance) P-C4' energy: -16.017 flat angles C4'-P-C4' energy: -18.405 flat angles P-C4'-P energy: -8.934 tors. eta vs tors. theta energy: -26.135 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: 1, replica: 7 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -302.399119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.399119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.627503 (E_RNA) where: Base-Base interactions energy: -204.436 where: short stacking energy: -88.653 Base-Backbone interact. energy: -0.045 local terms energy: -98.146928 where: bonds (distance) C4'-P energy: -18.125 bonds (distance) P-C4' energy: -18.262 flat angles C4'-P-C4' energy: -21.513 flat angles P-C4'-P energy: -12.846 tors. eta vs tors. theta energy: -27.401 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -298.313478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.313478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.432364 (E_RNA) where: Base-Base interactions energy: -202.755 where: short stacking energy: -89.432 Base-Backbone interact. energy: -0.198 local terms energy: -95.479307 where: bonds (distance) C4'-P energy: -17.831 bonds (distance) P-C4' energy: -17.671 flat angles C4'-P-C4' energy: -18.125 flat angles P-C4'-P energy: -12.662 tors. eta vs tors. theta energy: -29.191 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -295.565614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.565614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.613609 (E_RNA) where: Base-Base interactions energy: -200.392 where: short stacking energy: -88.511 Base-Backbone interact. energy: -0.270 local terms energy: -94.951293 where: bonds (distance) C4'-P energy: -13.902 bonds (distance) P-C4' energy: -18.636 flat angles C4'-P-C4' energy: -20.940 flat angles P-C4'-P energy: -12.657 tors. eta vs tors. theta energy: -28.816 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: 1 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -296.631022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.631022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.030883 (E_RNA) where: Base-Base interactions energy: -198.370 where: short stacking energy: -86.859 Base-Backbone interact. energy: 0.107 local terms energy: -98.768652 where: bonds (distance) C4'-P energy: -18.701 bonds (distance) P-C4' energy: -18.852 flat angles C4'-P-C4' energy: -20.546 flat angles P-C4'-P energy: -14.158 tors. eta vs tors. theta energy: -26.511 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -285.092142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.092142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.438336 (E_RNA) where: Base-Base interactions energy: -195.591 where: short stacking energy: -86.523 Base-Backbone interact. energy: -0.099 local terms energy: -89.747716 where: bonds (distance) C4'-P energy: -17.153 bonds (distance) P-C4' energy: -18.510 flat angles C4'-P-C4' energy: -18.530 flat angles P-C4'-P energy: -9.418 tors. eta vs tors. theta energy: -26.137 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: 2 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -280.859611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.859611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.109696 (E_RNA) where: Base-Base interactions energy: -198.943 where: short stacking energy: -83.832 Base-Backbone interact. energy: 2.074 local terms energy: -84.241012 where: bonds (distance) C4'-P energy: -15.643 bonds (distance) P-C4' energy: -15.968 flat angles C4'-P-C4' energy: -15.398 flat angles P-C4'-P energy: -12.269 tors. eta vs tors. theta energy: -24.964 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: 8 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -277.564939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.564939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.956752 (E_RNA) where: Base-Base interactions energy: -189.533 where: short stacking energy: -82.786 Base-Backbone interact. energy: -0.707 local terms energy: -87.716472 where: bonds (distance) C4'-P energy: -15.559 bonds (distance) P-C4' energy: -19.150 flat angles C4'-P-C4' energy: -15.223 flat angles P-C4'-P energy: -10.488 tors. eta vs tors. theta energy: -27.296 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -272.350486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.350486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.609455 (E_RNA) where: Base-Base interactions energy: -192.981 where: short stacking energy: -80.504 Base-Backbone interact. energy: -0.140 local terms energy: -79.488166 where: bonds (distance) C4'-P energy: -13.808 bonds (distance) P-C4' energy: -15.777 flat angles C4'-P-C4' energy: -17.122 flat angles P-C4'-P energy: -6.774 tors. eta vs tors. theta energy: -26.007 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -269.471831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.471831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.852229 (E_RNA) where: Base-Base interactions energy: -186.111 where: short stacking energy: -81.532 Base-Backbone interact. energy: -1.021 local terms energy: -82.720665 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -6.575 flat angles C4'-P-C4' energy: -18.302 flat angles P-C4'-P energy: -13.087 tors. eta vs tors. theta energy: -24.947 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: 3 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -258.791129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.791129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.381879 (E_RNA) where: Base-Base interactions energy: -176.071 where: short stacking energy: -76.574 Base-Backbone interact. energy: 1.821 local terms energy: -85.132484 where: bonds (distance) C4'-P energy: -16.226 bonds (distance) P-C4' energy: -17.758 flat angles C4'-P-C4' energy: -17.276 flat angles P-C4'-P energy: -9.354 tors. eta vs tors. theta energy: -24.519 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: 1, replica: 5 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -303.334294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.334294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.591799 (E_RNA) where: Base-Base interactions energy: -206.207 where: short stacking energy: -90.330 Base-Backbone interact. energy: -0.105 local terms energy: -97.280335 where: bonds (distance) C4'-P energy: -21.016 bonds (distance) P-C4' energy: -18.119 flat angles C4'-P-C4' energy: -19.941 flat angles P-C4'-P energy: -9.538 tors. eta vs tors. theta energy: -28.667 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -297.530087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.530087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.776359 (E_RNA) where: Base-Base interactions energy: -205.187 where: short stacking energy: -89.986 Base-Backbone interact. energy: -0.001 local terms energy: -92.588348 where: bonds (distance) C4'-P energy: -18.000 bonds (distance) P-C4' energy: -17.915 flat angles C4'-P-C4' energy: -19.563 flat angles P-C4'-P energy: -8.415 tors. eta vs tors. theta energy: -28.695 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -301.376948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.376948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.496204 (E_RNA) where: Base-Base interactions energy: -199.989 where: short stacking energy: -87.795 Base-Backbone interact. energy: -0.075 local terms energy: -101.431860 where: bonds (distance) C4'-P energy: -20.846 bonds (distance) P-C4' energy: -19.299 flat angles C4'-P-C4' energy: -20.035 flat angles P-C4'-P energy: -14.273 tors. eta vs tors. theta energy: -26.980 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -289.468596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.468596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.670737 (E_RNA) where: Base-Base interactions energy: -200.022 where: short stacking energy: -86.093 Base-Backbone interact. energy: -0.080 local terms energy: -89.568882 where: bonds (distance) C4'-P energy: -17.016 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -17.950 flat angles P-C4'-P energy: -10.859 tors. eta vs tors. theta energy: -25.358 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: 2 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -279.385623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.385623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.089464 (E_RNA) where: Base-Base interactions energy: -186.805 where: short stacking energy: -80.874 Base-Backbone interact. energy: -0.043 local terms energy: -93.240979 where: bonds (distance) C4'-P energy: -14.238 bonds (distance) P-C4' energy: -21.293 flat angles C4'-P-C4' energy: -15.635 flat angles P-C4'-P energy: -14.314 tors. eta vs tors. theta energy: -27.760 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -286.064454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.064454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.407942 (E_RNA) where: Base-Base interactions energy: -195.376 where: short stacking energy: -84.445 Base-Backbone interact. energy: -0.038 local terms energy: -90.994574 where: bonds (distance) C4'-P energy: -17.226 bonds (distance) P-C4' energy: -15.360 flat angles C4'-P-C4' energy: -17.994 flat angles P-C4'-P energy: -13.277 tors. eta vs tors. theta energy: -27.138 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -275.272495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.272495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.752257 (E_RNA) where: Base-Base interactions energy: -194.821 where: short stacking energy: -83.038 Base-Backbone interact. energy: -0.150 local terms energy: -80.781233 where: bonds (distance) C4'-P energy: -12.940 bonds (distance) P-C4' energy: -19.788 flat angles C4'-P-C4' energy: -15.951 flat angles P-C4'-P energy: -9.997 tors. eta vs tors. theta energy: -22.106 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: 8 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -280.196541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.196541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.196541 (E_RNA) where: Base-Base interactions energy: -191.508 where: short stacking energy: -82.024 Base-Backbone interact. energy: -0.043 local terms energy: -88.645807 where: bonds (distance) C4'-P energy: -16.371 bonds (distance) P-C4' energy: -17.504 flat angles C4'-P-C4' energy: -20.081 flat angles P-C4'-P energy: -9.669 tors. eta vs tors. theta energy: -25.021 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: 9 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -269.137691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.137691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.450491 (E_RNA) where: Base-Base interactions energy: -191.699 where: short stacking energy: -81.302 Base-Backbone interact. energy: -0.012 local terms energy: -77.739975 where: bonds (distance) C4'-P energy: -9.030 bonds (distance) P-C4' energy: -11.775 flat angles C4'-P-C4' energy: -20.225 flat angles P-C4'-P energy: -8.647 tors. eta vs tors. theta energy: -28.063 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -258.685889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.685889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.942868 (E_RNA) where: Base-Base interactions energy: -187.179 where: short stacking energy: -73.206 Base-Backbone interact. energy: 0.120 local terms energy: -71.883806 where: bonds (distance) C4'-P energy: -9.290 bonds (distance) P-C4' energy: -10.865 flat angles C4'-P-C4' energy: -14.925 flat angles P-C4'-P energy: -10.337 tors. eta vs tors. theta energy: -26.467 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -310.425150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.425150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.456375 (E_RNA) where: Base-Base interactions energy: -215.322 where: short stacking energy: -90.389 Base-Backbone interact. energy: -0.001 local terms energy: -95.134010 where: bonds (distance) C4'-P energy: -17.659 bonds (distance) P-C4' energy: -19.883 flat angles C4'-P-C4' energy: -17.476 flat angles P-C4'-P energy: -13.005 tors. eta vs tors. theta energy: -27.111 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -299.260302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.260302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.422683 (E_RNA) where: Base-Base interactions energy: -205.919 where: short stacking energy: -92.760 Base-Backbone interact. energy: -0.001 local terms energy: -93.502445 where: bonds (distance) C4'-P energy: -13.530 bonds (distance) P-C4' energy: -20.047 flat angles C4'-P-C4' energy: -19.838 flat angles P-C4'-P energy: -14.414 tors. eta vs tors. theta energy: -25.673 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: 7 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -296.991822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.991822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.075738 (E_RNA) where: Base-Base interactions energy: -203.682 where: short stacking energy: -90.840 Base-Backbone interact. energy: -0.157 local terms energy: -93.235858 where: bonds (distance) C4'-P energy: -17.292 bonds (distance) P-C4' energy: -19.749 flat angles C4'-P-C4' energy: -18.994 flat angles P-C4'-P energy: -11.185 tors. eta vs tors. theta energy: -26.015 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -286.252836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.252836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.428926 (E_RNA) where: Base-Base interactions energy: -197.674 where: short stacking energy: -89.698 Base-Backbone interact. energy: -0.001 local terms energy: -88.753349 where: bonds (distance) C4'-P energy: -18.821 bonds (distance) P-C4' energy: -16.998 flat angles C4'-P-C4' energy: -14.637 flat angles P-C4'-P energy: -11.350 tors. eta vs tors. theta energy: -26.946 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -291.113866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.113866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.140087 (E_RNA) where: Base-Base interactions energy: -202.500 where: short stacking energy: -90.066 Base-Backbone interact. energy: -0.668 local terms energy: -87.972019 where: bonds (distance) C4'-P energy: -13.439 bonds (distance) P-C4' energy: -15.861 flat angles C4'-P-C4' energy: -19.340 flat angles P-C4'-P energy: -10.100 tors. eta vs tors. theta energy: -29.232 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -282.563955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.563955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.674927 (E_RNA) where: Base-Base interactions energy: -204.883 where: short stacking energy: -88.630 Base-Backbone interact. energy: -0.019 local terms energy: -77.772838 where: bonds (distance) C4'-P energy: -6.365 bonds (distance) P-C4' energy: -18.880 flat angles C4'-P-C4' energy: -17.949 flat angles P-C4'-P energy: -7.358 tors. eta vs tors. theta energy: -27.222 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -274.182238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.182238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.479850 (E_RNA) where: Base-Base interactions energy: -191.146 where: short stacking energy: -79.935 Base-Backbone interact. energy: -0.188 local terms energy: -83.145838 where: bonds (distance) C4'-P energy: -13.863 bonds (distance) P-C4' energy: -19.969 flat angles C4'-P-C4' energy: -14.560 flat angles P-C4'-P energy: -11.292 tors. eta vs tors. theta energy: -23.463 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: 9 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -276.164197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.164197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.498259 (E_RNA) where: Base-Base interactions energy: -191.427 where: short stacking energy: -80.539 Base-Backbone interact. energy: -0.466 local terms energy: -84.605720 where: bonds (distance) C4'-P energy: -18.999 bonds (distance) P-C4' energy: -13.948 flat angles C4'-P-C4' energy: -18.361 flat angles P-C4'-P energy: -11.452 tors. eta vs tors. theta energy: -21.846 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -268.142431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.142431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.203593 (E_RNA) where: Base-Base interactions energy: -184.075 where: short stacking energy: -80.042 Base-Backbone interact. energy: 0.926 local terms energy: -86.055136 where: bonds (distance) C4'-P energy: -18.101 bonds (distance) P-C4' energy: -19.463 flat angles C4'-P-C4' energy: -15.575 flat angles P-C4'-P energy: -9.233 tors. eta vs tors. theta energy: -23.682 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: 10, replica: 3 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -267.679638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.679638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.750627 (E_RNA) where: Base-Base interactions energy: -192.778 where: short stacking energy: -79.474 Base-Backbone interact. energy: -0.057 local terms energy: -74.915793 where: bonds (distance) C4'-P energy: -16.689 bonds (distance) P-C4' energy: -15.481 flat angles C4'-P-C4' energy: -15.605 flat angles P-C4'-P energy: -5.184 tors. eta vs tors. theta energy: -21.957 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: 1, replica: 5 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -307.144734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.144734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.411073 (E_RNA) where: Base-Base interactions energy: -210.579 where: short stacking energy: -92.270 Base-Backbone interact. energy: -0.577 local terms energy: -96.255300 where: bonds (distance) C4'-P energy: -19.190 bonds (distance) P-C4' energy: -16.780 flat angles C4'-P-C4' energy: -19.050 flat angles P-C4'-P energy: -14.946 tors. eta vs tors. theta energy: -26.289 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -300.814953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.814953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.952661 (E_RNA) where: Base-Base interactions energy: -207.909 where: short stacking energy: -89.204 Base-Backbone interact. energy: -0.103 local terms energy: -92.940864 where: bonds (distance) C4'-P energy: -16.284 bonds (distance) P-C4' energy: -18.293 flat angles C4'-P-C4' energy: -19.220 flat angles P-C4'-P energy: -11.277 tors. eta vs tors. theta energy: -27.866 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -291.967550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.967550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.107024 (E_RNA) where: Base-Base interactions energy: -203.295 where: short stacking energy: -88.184 Base-Backbone interact. energy: -0.001 local terms energy: -88.810975 where: bonds (distance) C4'-P energy: -17.514 bonds (distance) P-C4' energy: -16.119 flat angles C4'-P-C4' energy: -18.369 flat angles P-C4'-P energy: -10.322 tors. eta vs tors. theta energy: -26.487 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: 7 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -291.648945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.648945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.889462 (E_RNA) where: Base-Base interactions energy: -204.203 where: short stacking energy: -90.265 Base-Backbone interact. energy: -0.051 local terms energy: -87.635387 where: bonds (distance) C4'-P energy: -17.835 bonds (distance) P-C4' energy: -13.152 flat angles C4'-P-C4' energy: -18.564 flat angles P-C4'-P energy: -10.896 tors. eta vs tors. theta energy: -27.188 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -282.236472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.236472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.241663 (E_RNA) where: Base-Base interactions energy: -195.653 where: short stacking energy: -81.405 Base-Backbone interact. energy: -0.022 local terms energy: -86.567506 where: bonds (distance) C4'-P energy: -19.269 bonds (distance) P-C4' energy: -15.806 flat angles C4'-P-C4' energy: -17.481 flat angles P-C4'-P energy: -14.143 tors. eta vs tors. theta energy: -19.869 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -277.912351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.912351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.125833 (E_RNA) where: Base-Base interactions energy: -187.035 where: short stacking energy: -75.074 Base-Backbone interact. energy: 0.474 local terms energy: -91.564361 where: bonds (distance) C4'-P energy: -19.964 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -19.372 flat angles P-C4'-P energy: -10.689 tors. eta vs tors. theta energy: -23.579 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -273.521073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.521073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.719726 (E_RNA) where: Base-Base interactions energy: -195.081 where: short stacking energy: -81.109 Base-Backbone interact. energy: -0.111 local terms energy: -78.527743 where: bonds (distance) C4'-P energy: -9.820 bonds (distance) P-C4' energy: -18.037 flat angles C4'-P-C4' energy: -18.897 flat angles P-C4'-P energy: -8.384 tors. eta vs tors. theta energy: -23.389 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: 240 Temperature: 1.250000 Total energy: -271.224376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.224376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.297487 (E_RNA) where: Base-Base interactions energy: -182.707 where: short stacking energy: -81.288 Base-Backbone interact. energy: -0.001 local terms energy: -88.588676 where: bonds (distance) C4'-P energy: -17.224 bonds (distance) P-C4' energy: -17.676 flat angles C4'-P-C4' energy: -18.010 flat angles P-C4'-P energy: -11.339 tors. eta vs tors. theta energy: -24.340 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -271.081732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.081732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.277028 (E_RNA) where: Base-Base interactions energy: -181.823 where: short stacking energy: -74.511 Base-Backbone interact. energy: -0.162 local terms energy: -89.292169 where: bonds (distance) C4'-P energy: -15.061 bonds (distance) P-C4' energy: -18.359 flat angles C4'-P-C4' energy: -18.270 flat angles P-C4'-P energy: -14.114 tors. eta vs tors. theta energy: -23.489 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: 10, replica: 8 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -264.835066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.835066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.006728 (E_RNA) where: Base-Base interactions energy: -183.158 where: short stacking energy: -74.545 Base-Backbone interact. energy: -0.305 local terms energy: -81.543510 where: bonds (distance) C4'-P energy: -16.892 bonds (distance) P-C4' energy: -16.777 flat angles C4'-P-C4' energy: -17.723 flat angles P-C4'-P energy: -9.298 tors. eta vs tors. theta energy: -20.852 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: 1, replica: 5 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -303.127104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.127104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.159735 (E_RNA) where: Base-Base interactions energy: -210.060 where: short stacking energy: -81.468 Base-Backbone interact. energy: -0.001 local terms energy: -93.098596 where: bonds (distance) C4'-P energy: -15.832 bonds (distance) P-C4' energy: -16.822 flat angles C4'-P-C4' energy: -20.652 flat angles P-C4'-P energy: -13.514 tors. eta vs tors. theta energy: -26.278 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -297.191909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.191909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.288657 (E_RNA) where: Base-Base interactions energy: -206.793 where: short stacking energy: -84.919 Base-Backbone interact. energy: -0.248 local terms energy: -90.246999 where: bonds (distance) C4'-P energy: -19.054 bonds (distance) P-C4' energy: -16.488 flat angles C4'-P-C4' energy: -19.228 flat angles P-C4'-P energy: -10.810 tors. eta vs tors. theta energy: -24.666 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: 241 Temperature: 1.000000 Total energy: -291.821741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.821741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.878806 (E_RNA) where: Base-Base interactions energy: -201.063 where: short stacking energy: -87.525 Base-Backbone interact. energy: -0.187 local terms energy: -90.628310 where: bonds (distance) C4'-P energy: -13.948 bonds (distance) P-C4' energy: -18.983 flat angles C4'-P-C4' energy: -20.834 flat angles P-C4'-P energy: -10.606 tors. eta vs tors. theta energy: -26.257 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -291.808267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.808267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.892640 (E_RNA) where: Base-Base interactions energy: -203.274 where: short stacking energy: -86.537 Base-Backbone interact. energy: 0.969 local terms energy: -89.587519 where: bonds (distance) C4'-P energy: -13.793 bonds (distance) P-C4' energy: -16.772 flat angles C4'-P-C4' energy: -19.764 flat angles P-C4'-P energy: -12.300 tors. eta vs tors. theta energy: -26.958 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -284.555215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.555215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.602938 (E_RNA) where: Base-Base interactions energy: -200.427 where: short stacking energy: -85.990 Base-Backbone interact. energy: -0.001 local terms energy: -84.174848 where: bonds (distance) C4'-P energy: -9.967 bonds (distance) P-C4' energy: -18.709 flat angles C4'-P-C4' energy: -16.295 flat angles P-C4'-P energy: -13.592 tors. eta vs tors. theta energy: -25.612 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: 6, replica: 9 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -275.345005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.345005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.426441 (E_RNA) where: Base-Base interactions energy: -198.324 where: short stacking energy: -88.269 Base-Backbone interact. energy: -0.111 local terms energy: -76.992185 where: bonds (distance) C4'-P energy: -13.641 bonds (distance) P-C4' energy: -14.015 flat angles C4'-P-C4' energy: -12.735 flat angles P-C4'-P energy: -11.108 tors. eta vs tors. theta energy: -25.493 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -278.054016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.054016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.168325 (E_RNA) where: Base-Base interactions energy: -190.817 where: short stacking energy: -81.181 Base-Backbone interact. energy: -0.035 local terms energy: -87.316964 where: bonds (distance) C4'-P energy: -18.085 bonds (distance) P-C4' energy: -16.774 flat angles C4'-P-C4' energy: -16.193 flat angles P-C4'-P energy: -10.790 tors. eta vs tors. theta energy: -25.475 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -262.234980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.234980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.502694 (E_RNA) where: Base-Base interactions energy: -183.906 where: short stacking energy: -78.274 Base-Backbone interact. energy: 1.059 local terms energy: -79.656410 where: bonds (distance) C4'-P energy: -11.555 bonds (distance) P-C4' energy: -15.717 flat angles C4'-P-C4' energy: -16.819 flat angles P-C4'-P energy: -14.047 tors. eta vs tors. theta energy: -21.519 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -259.212653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.212653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.337165 (E_RNA) where: Base-Base interactions energy: -187.954 where: short stacking energy: -74.705 Base-Backbone interact. energy: -0.239 local terms energy: -71.143553 where: bonds (distance) C4'-P energy: -3.839 bonds (distance) P-C4' energy: -11.785 flat angles C4'-P-C4' energy: -20.888 flat angles P-C4'-P energy: -9.404 tors. eta vs tors. theta energy: -25.227 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: 10, replica: 8 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -259.315636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.315636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.773047 (E_RNA) where: Base-Base interactions energy: -185.199 where: short stacking energy: -82.221 Base-Backbone interact. energy: -0.189 local terms energy: -74.384845 where: bonds (distance) C4'-P energy: -6.717 bonds (distance) P-C4' energy: -14.253 flat angles C4'-P-C4' energy: -14.801 flat angles P-C4'-P energy: -11.731 tors. eta vs tors. theta energy: -26.883 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -303.693623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.693623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.902409 (E_RNA) where: Base-Base interactions energy: -208.683 where: short stacking energy: -89.600 Base-Backbone interact. energy: -0.358 local terms energy: -94.860557 where: bonds (distance) C4'-P energy: -18.100 bonds (distance) P-C4' energy: -18.117 flat angles C4'-P-C4' energy: -20.328 flat angles P-C4'-P energy: -10.206 tors. eta vs tors. theta energy: -28.109 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: 5 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -297.919928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.919928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.116503 (E_RNA) where: Base-Base interactions energy: -195.221 where: short stacking energy: -79.782 Base-Backbone interact. energy: 0.754 local terms energy: -103.649278 where: bonds (distance) C4'-P energy: -18.979 bonds (distance) P-C4' energy: -20.291 flat angles C4'-P-C4' energy: -20.958 flat angles P-C4'-P energy: -13.433 tors. eta vs tors. theta energy: -29.988 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: 4 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -293.245333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.245333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.536087 (E_RNA) where: Base-Base interactions energy: -203.055 where: short stacking energy: -88.494 Base-Backbone interact. energy: -0.110 local terms energy: -90.370456 where: bonds (distance) C4'-P energy: -18.191 bonds (distance) P-C4' energy: -17.454 flat angles C4'-P-C4' energy: -19.168 flat angles P-C4'-P energy: -13.893 tors. eta vs tors. theta energy: -21.665 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -283.670578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.670578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.004417 (E_RNA) where: Base-Base interactions energy: -193.809 where: short stacking energy: -86.508 Base-Backbone interact. energy: -0.089 local terms energy: -90.106849 where: bonds (distance) C4'-P energy: -15.478 bonds (distance) P-C4' energy: -17.029 flat angles C4'-P-C4' energy: -14.686 flat angles P-C4'-P energy: -13.823 tors. eta vs tors. theta energy: -29.091 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -286.352164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.352164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.422366 (E_RNA) where: Base-Base interactions energy: -200.507 where: short stacking energy: -88.318 Base-Backbone interact. energy: -0.027 local terms energy: -85.888179 where: bonds (distance) C4'-P energy: -13.770 bonds (distance) P-C4' energy: -16.536 flat angles C4'-P-C4' energy: -19.196 flat angles P-C4'-P energy: -10.827 tors. eta vs tors. theta energy: -25.560 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -278.417060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.417060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.545766 (E_RNA) where: Base-Base interactions energy: -193.791 where: short stacking energy: -80.984 Base-Backbone interact. energy: -0.003 local terms energy: -84.751502 where: bonds (distance) C4'-P energy: -13.747 bonds (distance) P-C4' energy: -16.047 flat angles C4'-P-C4' energy: -12.889 flat angles P-C4'-P energy: -16.400 tors. eta vs tors. theta energy: -25.670 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -274.029428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.029428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.342754 (E_RNA) where: Base-Base interactions energy: -195.536 where: short stacking energy: -82.787 Base-Backbone interact. energy: -0.001 local terms energy: -78.805544 where: bonds (distance) C4'-P energy: -6.673 bonds (distance) P-C4' energy: -12.966 flat angles C4'-P-C4' energy: -20.089 flat angles P-C4'-P energy: -15.179 tors. eta vs tors. theta energy: -23.899 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -276.743666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.743666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.989629 (E_RNA) where: Base-Base interactions energy: -185.164 where: short stacking energy: -75.741 Base-Backbone interact. energy: -0.122 local terms energy: -91.703675 where: bonds (distance) C4'-P energy: -14.292 bonds (distance) P-C4' energy: -17.058 flat angles C4'-P-C4' energy: -18.777 flat angles P-C4'-P energy: -14.692 tors. eta vs tors. theta energy: -26.885 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -270.436802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.436802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.561249 (E_RNA) where: Base-Base interactions energy: -190.228 where: short stacking energy: -81.490 Base-Backbone interact. energy: -0.051 local terms energy: -80.282207 where: bonds (distance) C4'-P energy: -13.761 bonds (distance) P-C4' energy: -17.873 flat angles C4'-P-C4' energy: -19.322 flat angles P-C4'-P energy: -5.799 tors. eta vs tors. theta energy: -23.527 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: 10, replica: 8 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -270.344857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.344857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.701504 (E_RNA) where: Base-Base interactions energy: -184.509 where: short stacking energy: -78.047 Base-Backbone interact. energy: -0.975 local terms energy: -85.217964 where: bonds (distance) C4'-P energy: -15.400 bonds (distance) P-C4' energy: -15.727 flat angles C4'-P-C4' energy: -17.483 flat angles P-C4'-P energy: -14.460 tors. eta vs tors. theta energy: -22.148 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -303.303855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.303855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.315046 (E_RNA) where: Base-Base interactions energy: -212.158 where: short stacking energy: -94.389 Base-Backbone interact. energy: -0.096 local terms energy: -91.060489 where: bonds (distance) C4'-P energy: -14.807 bonds (distance) P-C4' energy: -17.338 flat angles C4'-P-C4' energy: -20.275 flat angles P-C4'-P energy: -11.258 tors. eta vs tors. theta energy: -27.384 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -306.609917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.609917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.635780 (E_RNA) where: Base-Base interactions energy: -206.681 where: short stacking energy: -90.024 Base-Backbone interact. energy: -0.461 local terms energy: -99.493677 where: bonds (distance) C4'-P energy: -19.665 bonds (distance) P-C4' energy: -17.895 flat angles C4'-P-C4' energy: -19.701 flat angles P-C4'-P energy: -12.896 tors. eta vs tors. theta energy: -29.336 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -295.204673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.204673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.458680 (E_RNA) where: Base-Base interactions energy: -201.005 where: short stacking energy: -85.926 Base-Backbone interact. energy: -0.075 local terms energy: -94.378729 where: bonds (distance) C4'-P energy: -15.910 bonds (distance) P-C4' energy: -18.881 flat angles C4'-P-C4' energy: -19.560 flat angles P-C4'-P energy: -15.721 tors. eta vs tors. theta energy: -24.307 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -295.101625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.101625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.490537 (E_RNA) where: Base-Base interactions energy: -201.445 where: short stacking energy: -89.277 Base-Backbone interact. energy: -0.172 local terms energy: -93.873166 where: bonds (distance) C4'-P energy: -17.612 bonds (distance) P-C4' energy: -19.475 flat angles C4'-P-C4' energy: -18.003 flat angles P-C4'-P energy: -9.691 tors. eta vs tors. theta energy: -29.092 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -290.308746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.308746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.431833 (E_RNA) where: Base-Base interactions energy: -199.875 where: short stacking energy: -82.104 Base-Backbone interact. energy: -0.124 local terms energy: -90.433388 where: bonds (distance) C4'-P energy: -17.680 bonds (distance) P-C4' energy: -16.187 flat angles C4'-P-C4' energy: -19.565 flat angles P-C4'-P energy: -8.372 tors. eta vs tors. theta energy: -28.629 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: 1 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -281.881499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.881499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.042823 (E_RNA) where: Base-Base interactions energy: -198.122 where: short stacking energy: -84.155 Base-Backbone interact. energy: -0.000 local terms energy: -83.920070 where: bonds (distance) C4'-P energy: -14.660 bonds (distance) P-C4' energy: -18.493 flat angles C4'-P-C4' energy: -15.465 flat angles P-C4'-P energy: -13.861 tors. eta vs tors. theta energy: -21.441 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -275.839020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.839020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.964127 (E_RNA) where: Base-Base interactions energy: -187.459 where: short stacking energy: -78.004 Base-Backbone interact. energy: -0.000 local terms energy: -88.505383 where: bonds (distance) C4'-P energy: -15.196 bonds (distance) P-C4' energy: -19.633 flat angles C4'-P-C4' energy: -18.601 flat angles P-C4'-P energy: -9.913 tors. eta vs tors. theta energy: -25.162 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -275.865386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.865386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.263692 (E_RNA) where: Base-Base interactions energy: -188.497 where: short stacking energy: -79.266 Base-Backbone interact. energy: -0.280 local terms energy: -87.486459 where: bonds (distance) C4'-P energy: -11.683 bonds (distance) P-C4' energy: -19.079 flat angles C4'-P-C4' energy: -20.542 flat angles P-C4'-P energy: -9.586 tors. eta vs tors. theta energy: -26.595 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: 3 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -264.663208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.663208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.952433 (E_RNA) where: Base-Base interactions energy: -179.351 where: short stacking energy: -72.769 Base-Backbone interact. energy: -0.170 local terms energy: -85.431658 where: bonds (distance) C4'-P energy: -13.651 bonds (distance) P-C4' energy: -18.886 flat angles C4'-P-C4' energy: -18.242 flat angles P-C4'-P energy: -8.562 tors. eta vs tors. theta energy: -26.090 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -269.044212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.044212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.370298 (E_RNA) where: Base-Base interactions energy: -187.466 where: short stacking energy: -78.636 Base-Backbone interact. energy: -0.009 local terms energy: -81.895788 where: bonds (distance) C4'-P energy: -12.744 bonds (distance) P-C4' energy: -18.619 flat angles C4'-P-C4' energy: -18.154 flat angles P-C4'-P energy: -11.488 tors. eta vs tors. theta energy: -20.892 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -305.080216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.080216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.227417 (E_RNA) where: Base-Base interactions energy: -204.244 where: short stacking energy: -92.421 Base-Backbone interact. energy: -0.049 local terms energy: -100.934855 where: bonds (distance) C4'-P energy: -19.413 bonds (distance) P-C4' energy: -20.247 flat angles C4'-P-C4' energy: -18.862 flat angles P-C4'-P energy: -14.326 tors. eta vs tors. theta energy: -28.087 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: 2 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -294.568340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.568340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.590710 (E_RNA) where: Base-Base interactions energy: -208.503 where: short stacking energy: -91.905 Base-Backbone interact. energy: -0.380 local terms energy: -85.707997 where: bonds (distance) C4'-P energy: -14.164 bonds (distance) P-C4' energy: -17.219 flat angles C4'-P-C4' energy: -17.845 flat angles P-C4'-P energy: -9.196 tors. eta vs tors. theta energy: -27.283 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: 3, replica: 10 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -294.329074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.329074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.340718 (E_RNA) where: Base-Base interactions energy: -202.366 where: short stacking energy: -92.766 Base-Backbone interact. energy: -0.589 local terms energy: -91.385452 where: bonds (distance) C4'-P energy: -13.009 bonds (distance) P-C4' energy: -19.486 flat angles C4'-P-C4' energy: -16.099 flat angles P-C4'-P energy: -15.872 tors. eta vs tors. theta energy: -26.919 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -294.252042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.252042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.404926 (E_RNA) where: Base-Base interactions energy: -199.101 where: short stacking energy: -88.851 Base-Backbone interact. energy: -0.122 local terms energy: -95.181424 where: bonds (distance) C4'-P energy: -15.657 bonds (distance) P-C4' energy: -17.446 flat angles C4'-P-C4' energy: -21.311 flat angles P-C4'-P energy: -16.597 tors. eta vs tors. theta energy: -24.170 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: 7 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -282.020943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.020943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.201718 (E_RNA) where: Base-Base interactions energy: -195.355 where: short stacking energy: -78.516 Base-Backbone interact. energy: -0.094 local terms energy: -86.752816 where: bonds (distance) C4'-P energy: -12.967 bonds (distance) P-C4' energy: -19.054 flat angles C4'-P-C4' energy: -18.069 flat angles P-C4'-P energy: -10.127 tors. eta vs tors. theta energy: -26.536 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -279.701817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.701817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.855359 (E_RNA) where: Base-Base interactions energy: -191.322 where: short stacking energy: -81.347 Base-Backbone interact. energy: -0.105 local terms energy: -88.427758 where: bonds (distance) C4'-P energy: -15.865 bonds (distance) P-C4' energy: -15.792 flat angles C4'-P-C4' energy: -19.880 flat angles P-C4'-P energy: -12.722 tors. eta vs tors. theta energy: -24.169 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: 6 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -279.941168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.941168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.171487 (E_RNA) where: Base-Base interactions energy: -193.853 where: short stacking energy: -85.837 Base-Backbone interact. energy: -0.006 local terms energy: -86.312562 where: bonds (distance) C4'-P energy: -15.016 bonds (distance) P-C4' energy: -17.353 flat angles C4'-P-C4' energy: -16.225 flat angles P-C4'-P energy: -12.162 tors. eta vs tors. theta energy: -25.557 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: 8, replica: 9 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -270.045891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.045891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.658657 (E_RNA) where: Base-Base interactions energy: -190.763 where: short stacking energy: -84.494 Base-Backbone interact. energy: 0.350 local terms energy: -80.245732 where: bonds (distance) C4'-P energy: -16.064 bonds (distance) P-C4' energy: -14.966 flat angles C4'-P-C4' energy: -15.297 flat angles P-C4'-P energy: -8.934 tors. eta vs tors. theta energy: -24.985 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -270.607077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.607077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.753925 (E_RNA) where: Base-Base interactions energy: -188.130 where: short stacking energy: -79.265 Base-Backbone interact. energy: -0.074 local terms energy: -82.549794 where: bonds (distance) C4'-P energy: -17.588 bonds (distance) P-C4' energy: -11.447 flat angles C4'-P-C4' energy: -16.942 flat angles P-C4'-P energy: -13.211 tors. eta vs tors. theta energy: -23.362 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -257.600911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.600911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.100771 (E_RNA) where: Base-Base interactions energy: -170.363 where: short stacking energy: -73.471 Base-Backbone interact. energy: -0.055 local terms energy: -87.682630 where: bonds (distance) C4'-P energy: -18.477 bonds (distance) P-C4' energy: -14.710 flat angles C4'-P-C4' energy: -19.105 flat angles P-C4'-P energy: -12.614 tors. eta vs tors. theta energy: -22.777 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: 1, replica: 4 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -307.712172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.712172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.858846 (E_RNA) where: Base-Base interactions energy: -210.456 where: short stacking energy: -90.131 Base-Backbone interact. energy: -0.001 local terms energy: -97.402509 where: bonds (distance) C4'-P energy: -19.462 bonds (distance) P-C4' energy: -20.757 flat angles C4'-P-C4' energy: -19.452 flat angles P-C4'-P energy: -11.916 tors. eta vs tors. theta energy: -25.815 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: 2 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -303.912029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.912029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.011496 (E_RNA) where: Base-Base interactions energy: -208.690 where: short stacking energy: -90.257 Base-Backbone interact. energy: -0.508 local terms energy: -94.813686 where: bonds (distance) C4'-P energy: -18.350 bonds (distance) P-C4' energy: -19.178 flat angles C4'-P-C4' energy: -17.988 flat angles P-C4'-P energy: -12.221 tors. eta vs tors. theta energy: -27.076 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -297.540703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.540703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.628755 (E_RNA) where: Base-Base interactions energy: -208.422 where: short stacking energy: -89.310 Base-Backbone interact. energy: -0.432 local terms energy: -88.774625 where: bonds (distance) C4'-P energy: -10.926 bonds (distance) P-C4' energy: -20.588 flat angles C4'-P-C4' energy: -19.517 flat angles P-C4'-P energy: -10.179 tors. eta vs tors. theta energy: -27.565 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: 245 Temperature: 1.050000 Total energy: -288.201718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.201718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.604829 (E_RNA) where: Base-Base interactions energy: -200.748 where: short stacking energy: -81.546 Base-Backbone interact. energy: -0.406 local terms energy: -87.451405 where: bonds (distance) C4'-P energy: -18.388 bonds (distance) P-C4' energy: -13.419 flat angles C4'-P-C4' energy: -18.186 flat angles P-C4'-P energy: -11.447 tors. eta vs tors. theta energy: -26.012 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -287.243159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.243159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.282048 (E_RNA) where: Base-Base interactions energy: -198.728 where: short stacking energy: -89.277 Base-Backbone interact. energy: -0.117 local terms energy: -88.437196 where: bonds (distance) C4'-P energy: -15.158 bonds (distance) P-C4' energy: -14.892 flat angles C4'-P-C4' energy: -20.023 flat angles P-C4'-P energy: -10.960 tors. eta vs tors. theta energy: -27.405 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: 1 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -286.093948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.093948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.542388 (E_RNA) where: Base-Base interactions energy: -202.003 where: short stacking energy: -88.350 Base-Backbone interact. energy: -0.051 local terms energy: -84.488130 where: bonds (distance) C4'-P energy: -17.703 bonds (distance) P-C4' energy: -15.865 flat angles C4'-P-C4' energy: -13.735 flat angles P-C4'-P energy: -13.670 tors. eta vs tors. theta energy: -23.515 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: 6 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -274.133001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.133001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.604373 (E_RNA) where: Base-Base interactions energy: -191.747 where: short stacking energy: -84.845 Base-Backbone interact. energy: -0.165 local terms energy: -82.692516 where: bonds (distance) C4'-P energy: -12.056 bonds (distance) P-C4' energy: -15.094 flat angles C4'-P-C4' energy: -18.968 flat angles P-C4'-P energy: -10.086 tors. eta vs tors. theta energy: -26.489 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -283.165398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.165398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.616684 (E_RNA) where: Base-Base interactions energy: -201.158 where: short stacking energy: -84.781 Base-Backbone interact. energy: -0.638 local terms energy: -81.820753 where: bonds (distance) C4'-P energy: -19.856 bonds (distance) P-C4' energy: -11.923 flat angles C4'-P-C4' energy: -15.396 flat angles P-C4'-P energy: -8.995 tors. eta vs tors. theta energy: -25.651 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -263.715176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.715176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.491209 (E_RNA) where: Base-Base interactions energy: -167.272 where: short stacking energy: -72.264 Base-Backbone interact. energy: -0.079 local terms energy: -97.140333 where: bonds (distance) C4'-P energy: -18.125 bonds (distance) P-C4' energy: -20.848 flat angles C4'-P-C4' energy: -20.764 flat angles P-C4'-P energy: -12.183 tors. eta vs tors. theta energy: -25.220 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -264.933449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.933449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.156423 (E_RNA) where: Base-Base interactions energy: -183.478 where: short stacking energy: -83.812 Base-Backbone interact. energy: -1.197 local terms energy: -80.481064 where: bonds (distance) C4'-P energy: -11.412 bonds (distance) P-C4' energy: -15.079 flat angles C4'-P-C4' energy: -19.202 flat angles P-C4'-P energy: -7.378 tors. eta vs tors. theta energy: -27.411 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -300.692506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.692506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.010377 (E_RNA) where: Base-Base interactions energy: -202.523 where: short stacking energy: -88.637 Base-Backbone interact. energy: -0.056 local terms energy: -98.430499 where: bonds (distance) C4'-P energy: -19.236 bonds (distance) P-C4' energy: -18.424 flat angles C4'-P-C4' energy: -21.751 flat angles P-C4'-P energy: -12.152 tors. eta vs tors. theta energy: -26.867 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: 2, replica: 4 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -300.539994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.539994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.570219 (E_RNA) where: Base-Base interactions energy: -202.443 where: short stacking energy: -88.960 Base-Backbone interact. energy: -0.097 local terms energy: -98.030249 where: bonds (distance) C4'-P energy: -19.020 bonds (distance) P-C4' energy: -19.567 flat angles C4'-P-C4' energy: -18.665 flat angles P-C4'-P energy: -12.359 tors. eta vs tors. theta energy: -28.421 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: 246 Temperature: 1.000000 Total energy: -292.979003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.979003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.137183 (E_RNA) where: Base-Base interactions energy: -202.909 where: short stacking energy: -90.013 Base-Backbone interact. energy: -0.006 local terms energy: -90.221888 where: bonds (distance) C4'-P energy: -16.127 bonds (distance) P-C4' energy: -18.387 flat angles C4'-P-C4' energy: -17.283 flat angles P-C4'-P energy: -11.402 tors. eta vs tors. theta energy: -27.023 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -293.438288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.438288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.707941 (E_RNA) where: Base-Base interactions energy: -203.829 where: short stacking energy: -90.251 Base-Backbone interact. energy: -0.097 local terms energy: -89.781488 where: bonds (distance) C4'-P energy: -16.096 bonds (distance) P-C4' energy: -18.188 flat angles C4'-P-C4' energy: -18.955 flat angles P-C4'-P energy: -12.151 tors. eta vs tors. theta energy: -24.391 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: 5 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -292.546685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.546685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.853786 (E_RNA) where: Base-Base interactions energy: -200.424 where: short stacking energy: -86.212 Base-Backbone interact. energy: -0.004 local terms energy: -92.426574 where: bonds (distance) C4'-P energy: -17.050 bonds (distance) P-C4' energy: -17.728 flat angles C4'-P-C4' energy: -18.332 flat angles P-C4'-P energy: -13.432 tors. eta vs tors. theta energy: -25.884 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -282.682522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.682522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.877520 (E_RNA) where: Base-Base interactions energy: -199.692 where: short stacking energy: -79.926 Base-Backbone interact. energy: -0.817 local terms energy: -82.368968 where: bonds (distance) C4'-P energy: -13.646 bonds (distance) P-C4' energy: -14.632 flat angles C4'-P-C4' energy: -19.607 flat angles P-C4'-P energy: -8.473 tors. eta vs tors. theta energy: -26.011 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: 7, replica: 8 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -281.591235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.591235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.738319 (E_RNA) where: Base-Base interactions energy: -195.103 where: short stacking energy: -78.962 Base-Backbone interact. energy: -0.002 local terms energy: -86.633295 where: bonds (distance) C4'-P energy: -16.565 bonds (distance) P-C4' energy: -16.917 flat angles C4'-P-C4' energy: -20.305 flat angles P-C4'-P energy: -10.140 tors. eta vs tors. theta energy: -22.706 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: 8, replica: 6 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -275.705041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.705041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.756452 (E_RNA) where: Base-Base interactions energy: -188.502 where: short stacking energy: -76.936 Base-Backbone interact. energy: -0.024 local terms energy: -87.230412 where: bonds (distance) C4'-P energy: -14.964 bonds (distance) P-C4' energy: -15.342 flat angles C4'-P-C4' energy: -21.180 flat angles P-C4'-P energy: -12.222 tors. eta vs tors. theta energy: -23.522 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: 9, replica: 3 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -263.651382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.651382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.224921 (E_RNA) where: Base-Base interactions energy: -182.486 where: short stacking energy: -77.558 Base-Backbone interact. energy: -0.223 local terms energy: -81.515435 where: bonds (distance) C4'-P energy: -18.772 bonds (distance) P-C4' energy: -12.021 flat angles C4'-P-C4' energy: -17.774 flat angles P-C4'-P energy: -9.356 tors. eta vs tors. theta energy: -23.592 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: 9 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -267.810698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.810698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.309448 (E_RNA) where: Base-Base interactions energy: -189.525 where: short stacking energy: -87.437 Base-Backbone interact. energy: 0.943 local terms energy: -79.727742 where: bonds (distance) C4'-P energy: -13.121 bonds (distance) P-C4' energy: -16.455 flat angles C4'-P-C4' energy: -16.557 flat angles P-C4'-P energy: -10.108 tors. eta vs tors. theta energy: -23.487 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: 1, replica: 2 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -305.839440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.839440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.893906 (E_RNA) where: Base-Base interactions energy: -212.827 where: short stacking energy: -90.803 Base-Backbone interact. energy: -0.000 local terms energy: -93.066533 where: bonds (distance) C4'-P energy: -17.641 bonds (distance) P-C4' energy: -14.347 flat angles C4'-P-C4' energy: -18.397 flat angles P-C4'-P energy: -15.199 tors. eta vs tors. theta energy: -27.482 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -298.575741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.575741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.702835 (E_RNA) where: Base-Base interactions energy: -205.914 where: short stacking energy: -87.744 Base-Backbone interact. energy: -0.004 local terms energy: -92.784175 where: bonds (distance) C4'-P energy: -16.548 bonds (distance) P-C4' energy: -17.275 flat angles C4'-P-C4' energy: -20.372 flat angles P-C4'-P energy: -13.789 tors. eta vs tors. theta energy: -24.801 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -292.669090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.669090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.721820 (E_RNA) where: Base-Base interactions energy: -198.216 where: short stacking energy: -88.199 Base-Backbone interact. energy: -0.100 local terms energy: -94.405370 where: bonds (distance) C4'-P energy: -17.260 bonds (distance) P-C4' energy: -18.547 flat angles C4'-P-C4' energy: -18.763 flat angles P-C4'-P energy: -12.911 tors. eta vs tors. theta energy: -26.924 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -289.019135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.019135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.213732 (E_RNA) where: Base-Base interactions energy: -199.137 where: short stacking energy: -87.407 Base-Backbone interact. energy: -0.101 local terms energy: -89.975902 where: bonds (distance) C4'-P energy: -17.777 bonds (distance) P-C4' energy: -18.465 flat angles C4'-P-C4' energy: -16.772 flat angles P-C4'-P energy: -9.127 tors. eta vs tors. theta energy: -27.835 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -292.501485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.501485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.537664 (E_RNA) where: Base-Base interactions energy: -195.013 where: short stacking energy: -85.149 Base-Backbone interact. energy: -0.053 local terms energy: -97.471748 where: bonds (distance) C4'-P energy: -17.642 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -17.113 flat angles P-C4'-P energy: -14.151 tors. eta vs tors. theta energy: -27.736 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: 6, replica: 1 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -283.254912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.254912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.368635 (E_RNA) where: Base-Base interactions energy: -194.060 where: short stacking energy: -80.186 Base-Backbone interact. energy: -0.044 local terms energy: -89.264482 where: bonds (distance) C4'-P energy: -14.843 bonds (distance) P-C4' energy: -14.174 flat angles C4'-P-C4' energy: -20.314 flat angles P-C4'-P energy: -12.357 tors. eta vs tors. theta energy: -27.577 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: 8 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -284.890106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.890106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.967759 (E_RNA) where: Base-Base interactions energy: -195.936 where: short stacking energy: -83.851 Base-Backbone interact. energy: -0.006 local terms energy: -89.026119 where: bonds (distance) C4'-P energy: -18.280 bonds (distance) P-C4' energy: -18.946 flat angles C4'-P-C4' energy: -15.375 flat angles P-C4'-P energy: -10.355 tors. eta vs tors. theta energy: -26.070 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: 8, replica: 6 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -274.969766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.969766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.419577 (E_RNA) where: Base-Base interactions energy: -195.321 where: short stacking energy: -85.291 Base-Backbone interact. energy: -0.135 local terms energy: -79.962908 where: bonds (distance) C4'-P energy: -15.190 bonds (distance) P-C4' energy: -12.034 flat angles C4'-P-C4' energy: -17.561 flat angles P-C4'-P energy: -9.523 tors. eta vs tors. theta energy: -25.655 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -259.408270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.408270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.490141 (E_RNA) where: Base-Base interactions energy: -183.730 where: short stacking energy: -68.901 Base-Backbone interact. energy: -0.017 local terms energy: -75.743549 where: bonds (distance) C4'-P energy: -11.546 bonds (distance) P-C4' energy: -12.071 flat angles C4'-P-C4' energy: -14.067 flat angles P-C4'-P energy: -13.902 tors. eta vs tors. theta energy: -24.157 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: 10, replica: 9 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -275.384862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.384862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.492483 (E_RNA) where: Base-Base interactions energy: -194.594 where: short stacking energy: -79.754 Base-Backbone interact. energy: -0.002 local terms energy: -80.896717 where: bonds (distance) C4'-P energy: -19.418 bonds (distance) P-C4' energy: -14.579 flat angles C4'-P-C4' energy: -12.208 flat angles P-C4'-P energy: -8.611 tors. eta vs tors. theta energy: -26.080 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: 1, replica: 4 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -305.478123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.478123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.564714 (E_RNA) where: Base-Base interactions energy: -208.687 where: short stacking energy: -88.029 Base-Backbone interact. energy: -0.090 local terms energy: -96.787428 where: bonds (distance) C4'-P energy: -18.884 bonds (distance) P-C4' energy: -17.544 flat angles C4'-P-C4' energy: -22.240 flat angles P-C4'-P energy: -13.005 tors. eta vs tors. theta energy: -25.113 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: 2 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -298.881883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.881883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.894048 (E_RNA) where: Base-Base interactions energy: -208.049 where: short stacking energy: -82.537 Base-Backbone interact. energy: -0.064 local terms energy: -90.780933 where: bonds (distance) C4'-P energy: -16.445 bonds (distance) P-C4' energy: -13.760 flat angles C4'-P-C4' energy: -19.819 flat angles P-C4'-P energy: -14.541 tors. eta vs tors. theta energy: -26.216 Dist. restrs. and SS energy: 0.012 (S_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: 248 Temperature: 1.000000 Total energy: -293.015370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.015370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.208019 (E_RNA) where: Base-Base interactions energy: -200.733 where: short stacking energy: -84.135 Base-Backbone interact. energy: -0.325 local terms energy: -92.150689 where: bonds (distance) C4'-P energy: -15.079 bonds (distance) P-C4' energy: -18.099 flat angles C4'-P-C4' energy: -19.857 flat angles P-C4'-P energy: -13.054 tors. eta vs tors. theta energy: -26.061 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: 7 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -289.751260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.751260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.887363 (E_RNA) where: Base-Base interactions energy: -200.448 where: short stacking energy: -88.779 Base-Backbone interact. energy: -0.013 local terms energy: -89.426928 where: bonds (distance) C4'-P energy: -11.713 bonds (distance) P-C4' energy: -19.051 flat angles C4'-P-C4' energy: -18.796 flat angles P-C4'-P energy: -12.244 tors. eta vs tors. theta energy: -27.623 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -282.670591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.670591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.001828 (E_RNA) where: Base-Base interactions energy: -199.970 where: short stacking energy: -86.681 Base-Backbone interact. energy: 2.028 local terms energy: -85.059820 where: bonds (distance) C4'-P energy: -14.180 bonds (distance) P-C4' energy: -17.735 flat angles C4'-P-C4' energy: -15.605 flat angles P-C4'-P energy: -11.176 tors. eta vs tors. theta energy: -26.363 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -286.554982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.554982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.028662 (E_RNA) where: Base-Base interactions energy: -192.038 where: short stacking energy: -89.418 Base-Backbone interact. energy: -0.080 local terms energy: -94.910562 where: bonds (distance) C4'-P energy: -19.413 bonds (distance) P-C4' energy: -20.251 flat angles C4'-P-C4' energy: -18.662 flat angles P-C4'-P energy: -9.787 tors. eta vs tors. theta energy: -26.798 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: 248 Temperature: 1.200000 Total energy: -282.527961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.527961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.679116 (E_RNA) where: Base-Base interactions energy: -189.469 where: short stacking energy: -84.235 Base-Backbone interact. energy: -0.003 local terms energy: -93.206499 where: bonds (distance) C4'-P energy: -15.592 bonds (distance) P-C4' energy: -19.064 flat angles C4'-P-C4' energy: -20.348 flat angles P-C4'-P energy: -11.637 tors. eta vs tors. theta energy: -26.566 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -271.861379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.861379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.295776 (E_RNA) where: Base-Base interactions energy: -183.218 where: short stacking energy: -75.290 Base-Backbone interact. energy: 1.761 local terms energy: -90.839027 where: bonds (distance) C4'-P energy: -16.789 bonds (distance) P-C4' energy: -13.938 flat angles C4'-P-C4' energy: -19.627 flat angles P-C4'-P energy: -17.671 tors. eta vs tors. theta energy: -22.814 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: 9 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -260.272090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.272090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.566227 (E_RNA) where: Base-Base interactions energy: -177.919 where: short stacking energy: -72.171 Base-Backbone interact. energy: -0.026 local terms energy: -82.621309 where: bonds (distance) C4'-P energy: -16.220 bonds (distance) P-C4' energy: -15.394 flat angles C4'-P-C4' energy: -16.594 flat angles P-C4'-P energy: -13.337 tors. eta vs tors. theta energy: -21.076 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: 3 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -236.107559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.107559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.346211 (E_RNA) where: Base-Base interactions energy: -163.535 where: short stacking energy: -69.472 Base-Backbone interact. energy: -0.661 local terms energy: -72.151021 where: bonds (distance) C4'-P energy: -15.725 bonds (distance) P-C4' energy: -17.187 flat angles C4'-P-C4' energy: -16.317 flat angles P-C4'-P energy: -6.189 tors. eta vs tors. theta energy: -16.734 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: 1, replica: 4 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -308.692955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.692955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.716425 (E_RNA) where: Base-Base interactions energy: -216.823 where: short stacking energy: -90.420 Base-Backbone interact. energy: -0.123 local terms energy: -91.770530 where: bonds (distance) C4'-P energy: -16.881 bonds (distance) P-C4' energy: -20.212 flat angles C4'-P-C4' energy: -17.678 flat angles P-C4'-P energy: -12.592 tors. eta vs tors. theta energy: -24.408 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -295.992393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.992393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.065817 (E_RNA) where: Base-Base interactions energy: -209.380 where: short stacking energy: -85.397 Base-Backbone interact. energy: -0.020 local terms energy: -86.666201 where: bonds (distance) C4'-P energy: -14.974 bonds (distance) P-C4' energy: -18.179 flat angles C4'-P-C4' energy: -20.428 flat angles P-C4'-P energy: -9.669 tors. eta vs tors. theta energy: -23.416 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: 2 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -296.466046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.466046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.659124 (E_RNA) where: Base-Base interactions energy: -207.175 where: short stacking energy: -90.647 Base-Backbone interact. energy: -1.182 local terms energy: -88.301839 where: bonds (distance) C4'-P energy: -15.807 bonds (distance) P-C4' energy: -16.042 flat angles C4'-P-C4' energy: -16.876 flat angles P-C4'-P energy: -13.826 tors. eta vs tors. theta energy: -25.750 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -289.614817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.614817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.696165 (E_RNA) where: Base-Base interactions energy: -202.611 where: short stacking energy: -88.034 Base-Backbone interact. energy: -0.030 local terms energy: -87.055026 where: bonds (distance) C4'-P energy: -17.515 bonds (distance) P-C4' energy: -14.031 flat angles C4'-P-C4' energy: -17.333 flat angles P-C4'-P energy: -9.905 tors. eta vs tors. theta energy: -28.271 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -286.682300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.682300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.865662 (E_RNA) where: Base-Base interactions energy: -198.786 where: short stacking energy: -87.108 Base-Backbone interact. energy: 0.970 local terms energy: -89.049382 where: bonds (distance) C4'-P energy: -18.519 bonds (distance) P-C4' energy: -14.614 flat angles C4'-P-C4' energy: -20.006 flat angles P-C4'-P energy: -10.670 tors. eta vs tors. theta energy: -25.240 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: 6 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -286.154749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.154749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.233042 (E_RNA) where: Base-Base interactions energy: -203.268 where: short stacking energy: -86.593 Base-Backbone interact. energy: -0.007 local terms energy: -82.957631 where: bonds (distance) C4'-P energy: -10.648 bonds (distance) P-C4' energy: -17.386 flat angles C4'-P-C4' energy: -18.873 flat angles P-C4'-P energy: -9.881 tors. eta vs tors. theta energy: -26.170 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: 1 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -270.906225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.906225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.989775 (E_RNA) where: Base-Base interactions energy: -197.220 where: short stacking energy: -80.896 Base-Backbone interact. energy: -0.050 local terms energy: -73.719653 where: bonds (distance) C4'-P energy: -15.526 bonds (distance) P-C4' energy: -13.849 flat angles C4'-P-C4' energy: -16.317 flat angles P-C4'-P energy: -4.452 tors. eta vs tors. theta energy: -23.575 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: 8, replica: 8 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -285.635530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.635530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.693821 (E_RNA) where: Base-Base interactions energy: -195.259 where: short stacking energy: -88.031 Base-Backbone interact. energy: -0.001 local terms energy: -90.434118 where: bonds (distance) C4'-P energy: -18.920 bonds (distance) P-C4' energy: -18.484 flat angles C4'-P-C4' energy: -19.060 flat angles P-C4'-P energy: -8.120 tors. eta vs tors. theta energy: -25.849 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: 9, replica: 9 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -275.160734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.160734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.249532 (E_RNA) where: Base-Base interactions energy: -200.928 where: short stacking energy: -87.043 Base-Backbone interact. energy: -0.008 local terms energy: -74.313686 where: bonds (distance) C4'-P energy: -15.803 bonds (distance) P-C4' energy: -13.444 flat angles C4'-P-C4' energy: -12.691 flat angles P-C4'-P energy: -9.305 tors. eta vs tors. theta energy: -23.071 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: 10, replica: 3 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -258.882768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.882768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.172231 (E_RNA) where: Base-Base interactions energy: -183.944 where: short stacking energy: -76.717 Base-Backbone interact. energy: -0.017 local terms energy: -75.211169 where: bonds (distance) C4'-P energy: -12.873 bonds (distance) P-C4' energy: -13.507 flat angles C4'-P-C4' energy: -18.550 flat angles P-C4'-P energy: -6.915 tors. eta vs tors. theta energy: -23.366 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -298.039747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.039747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.176232 (E_RNA) where: Base-Base interactions energy: -200.448 where: short stacking energy: -85.476 Base-Backbone interact. energy: -0.003 local terms energy: -97.725267 where: bonds (distance) C4'-P energy: -18.477 bonds (distance) P-C4' energy: -17.483 flat angles C4'-P-C4' energy: -19.324 flat angles P-C4'-P energy: -14.049 tors. eta vs tors. theta energy: -28.392 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -302.667603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.667603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.724321 (E_RNA) where: Base-Base interactions energy: -213.689 where: short stacking energy: -92.264 Base-Backbone interact. energy: -0.006 local terms energy: -89.029174 where: bonds (distance) C4'-P energy: -17.960 bonds (distance) P-C4' energy: -17.598 flat angles C4'-P-C4' energy: -20.194 flat angles P-C4'-P energy: -8.932 tors. eta vs tors. theta energy: -24.345 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -295.514123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.514123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.671073 (E_RNA) where: Base-Base interactions energy: -199.758 where: short stacking energy: -88.402 Base-Backbone interact. energy: -0.008 local terms energy: -95.904922 where: bonds (distance) C4'-P energy: -20.154 bonds (distance) P-C4' energy: -20.996 flat angles C4'-P-C4' energy: -15.796 flat angles P-C4'-P energy: -9.444 tors. eta vs tors. theta energy: -29.514 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: 2 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -297.879081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.879081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.016039 (E_RNA) where: Base-Base interactions energy: -205.747 where: short stacking energy: -92.734 Base-Backbone interact. energy: -0.124 local terms energy: -92.145545 where: bonds (distance) C4'-P energy: -12.632 bonds (distance) P-C4' energy: -20.416 flat angles C4'-P-C4' energy: -20.390 flat angles P-C4'-P energy: -10.250 tors. eta vs tors. theta energy: -28.457 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -284.500505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.500505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.910237 (E_RNA) where: Base-Base interactions energy: -195.200 where: short stacking energy: -86.157 Base-Backbone interact. energy: -0.394 local terms energy: -89.315897 where: bonds (distance) C4'-P energy: -12.122 bonds (distance) P-C4' energy: -20.673 flat angles C4'-P-C4' energy: -17.822 flat angles P-C4'-P energy: -11.713 tors. eta vs tors. theta energy: -26.986 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -282.311029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.311029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.567891 (E_RNA) where: Base-Base interactions energy: -192.053 where: short stacking energy: -78.383 Base-Backbone interact. energy: -0.012 local terms energy: -90.502802 where: bonds (distance) C4'-P energy: -18.028 bonds (distance) P-C4' energy: -19.106 flat angles C4'-P-C4' energy: -18.813 flat angles P-C4'-P energy: -10.906 tors. eta vs tors. theta energy: -23.650 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -287.933535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.933535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.322906 (E_RNA) where: Base-Base interactions energy: -197.592 where: short stacking energy: -82.320 Base-Backbone interact. energy: -0.042 local terms energy: -90.689252 where: bonds (distance) C4'-P energy: -14.250 bonds (distance) P-C4' energy: -18.171 flat angles C4'-P-C4' energy: -15.653 flat angles P-C4'-P energy: -15.375 tors. eta vs tors. theta energy: -27.240 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -279.889529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.889529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.255722 (E_RNA) where: Base-Base interactions energy: -183.914 where: short stacking energy: -82.630 Base-Backbone interact. energy: -0.017 local terms energy: -96.324088 where: bonds (distance) C4'-P energy: -19.173 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -14.184 flat angles P-C4'-P energy: -15.163 tors. eta vs tors. theta energy: -26.054 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: 9 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -269.827650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.827650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.004027 (E_RNA) where: Base-Base interactions energy: -197.140 where: short stacking energy: -81.021 Base-Backbone interact. energy: -0.807 local terms energy: -72.057359 where: bonds (distance) C4'-P energy: -4.710 bonds (distance) P-C4' energy: -13.076 flat angles C4'-P-C4' energy: -16.104 flat angles P-C4'-P energy: -9.973 tors. eta vs tors. theta energy: -28.194 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -270.433871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.433871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.559526 (E_RNA) where: Base-Base interactions energy: -186.988 where: short stacking energy: -80.801 Base-Backbone interact. energy: -0.220 local terms energy: -83.352108 where: bonds (distance) C4'-P energy: -18.800 bonds (distance) P-C4' energy: -12.908 flat angles C4'-P-C4' energy: -18.639 flat angles P-C4'-P energy: -7.463 tors. eta vs tors. theta energy: -25.542 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: 1, replica: 5 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -303.040593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.040593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.127816 (E_RNA) where: Base-Base interactions energy: -208.055 where: short stacking energy: -89.337 Base-Backbone interact. energy: -0.006 local terms energy: -95.066816 where: bonds (distance) C4'-P energy: -16.983 bonds (distance) P-C4' energy: -20.355 flat angles C4'-P-C4' energy: -17.387 flat angles P-C4'-P energy: -13.657 tors. eta vs tors. theta energy: -26.685 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: 251 Temperature: 0.950000 Total energy: -297.146659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.146659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.207475 (E_RNA) where: Base-Base interactions energy: -208.016 where: short stacking energy: -94.025 Base-Backbone interact. energy: -0.011 local terms energy: -89.181302 where: bonds (distance) C4'-P energy: -15.204 bonds (distance) P-C4' energy: -18.424 flat angles C4'-P-C4' energy: -19.502 flat angles P-C4'-P energy: -8.697 tors. eta vs tors. theta energy: -27.354 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: 4 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -294.893811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.893811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.901226 (E_RNA) where: Base-Base interactions energy: -204.244 where: short stacking energy: -87.375 Base-Backbone interact. energy: -0.001 local terms energy: -90.656357 where: bonds (distance) C4'-P energy: -17.926 bonds (distance) P-C4' energy: -13.142 flat angles C4'-P-C4' energy: -21.183 flat angles P-C4'-P energy: -14.329 tors. eta vs tors. theta energy: -24.076 Dist. restrs. and SS energy: 0.007 (S_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: -288.874317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.874317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.907409 (E_RNA) where: Base-Base interactions energy: -200.738 where: short stacking energy: -86.047 Base-Backbone interact. energy: -0.003 local terms energy: -88.166107 where: bonds (distance) C4'-P energy: -14.105 bonds (distance) P-C4' energy: -19.453 flat angles C4'-P-C4' energy: -18.725 flat angles P-C4'-P energy: -12.925 tors. eta vs tors. theta energy: -22.957 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -285.007726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.007726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.341530 (E_RNA) where: Base-Base interactions energy: -199.295 where: short stacking energy: -88.355 Base-Backbone interact. energy: -0.071 local terms energy: -85.975643 where: bonds (distance) C4'-P energy: -9.010 bonds (distance) P-C4' energy: -16.811 flat angles C4'-P-C4' energy: -18.944 flat angles P-C4'-P energy: -13.903 tors. eta vs tors. theta energy: -27.308 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: 8 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -283.276720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.276720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.326315 (E_RNA) where: Base-Base interactions energy: -192.925 where: short stacking energy: -85.359 Base-Backbone interact. energy: -0.997 local terms energy: -89.404314 where: bonds (distance) C4'-P energy: -17.052 bonds (distance) P-C4' energy: -17.510 flat angles C4'-P-C4' energy: -14.545 flat angles P-C4'-P energy: -13.649 tors. eta vs tors. theta energy: -26.648 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -276.540469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.540469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.564115 (E_RNA) where: Base-Base interactions energy: -187.244 where: short stacking energy: -74.904 Base-Backbone interact. energy: -0.576 local terms energy: -88.744239 where: bonds (distance) C4'-P energy: -16.710 bonds (distance) P-C4' energy: -17.087 flat angles C4'-P-C4' energy: -18.129 flat angles P-C4'-P energy: -11.486 tors. eta vs tors. theta energy: -25.332 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: 8, replica: 9 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -291.148300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.148300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.233137 (E_RNA) where: Base-Base interactions energy: -196.666 where: short stacking energy: -90.988 Base-Backbone interact. energy: -0.072 local terms energy: -94.494563 where: bonds (distance) C4'-P energy: -18.101 bonds (distance) P-C4' energy: -20.892 flat angles C4'-P-C4' energy: -20.626 flat angles P-C4'-P energy: -7.005 tors. eta vs tors. theta energy: -27.871 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: 9, replica: 1 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -270.619391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.619391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.636652 (E_RNA) where: Base-Base interactions energy: -195.789 where: short stacking energy: -76.890 Base-Backbone interact. energy: -0.170 local terms energy: -74.677878 where: bonds (distance) C4'-P energy: -11.323 bonds (distance) P-C4' energy: -14.356 flat angles C4'-P-C4' energy: -15.591 flat angles P-C4'-P energy: -10.550 tors. eta vs tors. theta energy: -22.858 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: 10, replica: 3 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -265.694548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.694548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.860976 (E_RNA) where: Base-Base interactions energy: -183.765 where: short stacking energy: -82.818 Base-Backbone interact. energy: -0.073 local terms energy: -82.022545 where: bonds (distance) C4'-P energy: -12.537 bonds (distance) P-C4' energy: -16.095 flat angles C4'-P-C4' energy: -17.266 flat angles P-C4'-P energy: -11.067 tors. eta vs tors. theta energy: -25.057 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: 5 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -302.566627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.566627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.708626 (E_RNA) where: Base-Base interactions energy: -205.424 where: short stacking energy: -92.577 Base-Backbone interact. energy: -0.020 local terms energy: -97.264249 where: bonds (distance) C4'-P energy: -19.169 bonds (distance) P-C4' energy: -16.395 flat angles C4'-P-C4' energy: -22.838 flat angles P-C4'-P energy: -13.827 tors. eta vs tors. theta energy: -25.035 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -298.935224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.935224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.151566 (E_RNA) where: Base-Base interactions energy: -202.401 where: short stacking energy: -83.034 Base-Backbone interact. energy: -0.074 local terms energy: -96.675977 where: bonds (distance) C4'-P energy: -18.205 bonds (distance) P-C4' energy: -20.877 flat angles C4'-P-C4' energy: -18.665 flat angles P-C4'-P energy: -11.767 tors. eta vs tors. theta energy: -27.162 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -290.959587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.959587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.128495 (E_RNA) where: Base-Base interactions energy: -196.603 where: short stacking energy: -80.731 Base-Backbone interact. energy: -0.519 local terms energy: -94.006371 where: bonds (distance) C4'-P energy: -16.533 bonds (distance) P-C4' energy: -18.048 flat angles C4'-P-C4' energy: -18.355 flat angles P-C4'-P energy: -14.480 tors. eta vs tors. theta energy: -26.590 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: 4 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -289.116181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.116181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.318992 (E_RNA) where: Base-Base interactions energy: -203.384 where: short stacking energy: -85.964 Base-Backbone interact. energy: -0.001 local terms energy: -85.933900 where: bonds (distance) C4'-P energy: -15.333 bonds (distance) P-C4' energy: -14.521 flat angles C4'-P-C4' energy: -20.396 flat angles P-C4'-P energy: -9.665 tors. eta vs tors. theta energy: -26.020 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: 5, replica: 2 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -284.348110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.348110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.358560 (E_RNA) where: Base-Base interactions energy: -198.275 where: short stacking energy: -81.903 Base-Backbone interact. energy: -0.030 local terms energy: -86.054368 where: bonds (distance) C4'-P energy: -16.838 bonds (distance) P-C4' energy: -19.432 flat angles C4'-P-C4' energy: -18.002 flat angles P-C4'-P energy: -6.058 tors. eta vs tors. theta energy: -25.725 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: 8 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -284.126485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.126485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.252985 (E_RNA) where: Base-Base interactions energy: -196.381 where: short stacking energy: -80.617 Base-Backbone interact. energy: -0.013 local terms energy: -87.858862 where: bonds (distance) C4'-P energy: -12.214 bonds (distance) P-C4' energy: -21.797 flat angles C4'-P-C4' energy: -16.317 flat angles P-C4'-P energy: -12.868 tors. eta vs tors. theta energy: -24.664 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -282.359901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.359901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.372858 (E_RNA) where: Base-Base interactions energy: -197.274 where: short stacking energy: -80.078 Base-Backbone interact. energy: -0.596 local terms energy: -84.502763 where: bonds (distance) C4'-P energy: -15.766 bonds (distance) P-C4' energy: -14.849 flat angles C4'-P-C4' energy: -16.557 flat angles P-C4'-P energy: -12.095 tors. eta vs tors. theta energy: -25.236 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: 8, replica: 6 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -272.114412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.114412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.297035 (E_RNA) where: Base-Base interactions energy: -191.853 where: short stacking energy: -78.257 Base-Backbone interact. energy: -0.001 local terms energy: -80.442568 where: bonds (distance) C4'-P energy: -9.228 bonds (distance) P-C4' energy: -13.872 flat angles C4'-P-C4' energy: -19.443 flat angles P-C4'-P energy: -12.866 tors. eta vs tors. theta energy: -25.034 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -279.029098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.029098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.219519 (E_RNA) where: Base-Base interactions energy: -200.575 where: short stacking energy: -86.472 Base-Backbone interact. energy: -0.102 local terms energy: -78.543328 where: bonds (distance) C4'-P energy: -12.582 bonds (distance) P-C4' energy: -15.452 flat angles C4'-P-C4' energy: -18.829 flat angles P-C4'-P energy: -8.302 tors. eta vs tors. theta energy: -23.378 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -273.235622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.235622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.629269 (E_RNA) where: Base-Base interactions energy: -191.428 where: short stacking energy: -82.262 Base-Backbone interact. energy: -0.048 local terms energy: -82.153121 where: bonds (distance) C4'-P energy: -14.543 bonds (distance) P-C4' energy: -17.356 flat angles C4'-P-C4' energy: -19.937 flat angles P-C4'-P energy: -9.488 tors. eta vs tors. theta energy: -20.829 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -300.684352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.684352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.691070 (E_RNA) where: Base-Base interactions energy: -204.863 where: short stacking energy: -90.435 Base-Backbone interact. energy: -0.524 local terms energy: -95.303858 where: bonds (distance) C4'-P energy: -13.993 bonds (distance) P-C4' energy: -16.869 flat angles C4'-P-C4' energy: -19.840 flat angles P-C4'-P energy: -16.063 tors. eta vs tors. theta energy: -28.538 Dist. restrs. and SS energy: 0.007 (S_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: 253 Temperature: 0.950000 Total energy: -301.101750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.101750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.272728 (E_RNA) where: Base-Base interactions energy: -206.314 where: short stacking energy: -91.378 Base-Backbone interact. energy: -0.102 local terms energy: -94.856618 where: bonds (distance) C4'-P energy: -15.674 bonds (distance) P-C4' energy: -19.560 flat angles C4'-P-C4' energy: -18.292 flat angles P-C4'-P energy: -13.678 tors. eta vs tors. theta energy: -27.653 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -294.538265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.538265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.718452 (E_RNA) where: Base-Base interactions energy: -202.761 where: short stacking energy: -87.658 Base-Backbone interact. energy: -0.029 local terms energy: -91.929259 where: bonds (distance) C4'-P energy: -16.924 bonds (distance) P-C4' energy: -19.883 flat angles C4'-P-C4' energy: -18.221 flat angles P-C4'-P energy: -11.953 tors. eta vs tors. theta energy: -24.949 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -295.511806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.511806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.531714 (E_RNA) where: Base-Base interactions energy: -200.781 where: short stacking energy: -86.124 Base-Backbone interact. energy: -0.001 local terms energy: -94.749679 where: bonds (distance) C4'-P energy: -19.058 bonds (distance) P-C4' energy: -13.002 flat angles C4'-P-C4' energy: -21.699 flat angles P-C4'-P energy: -13.586 tors. eta vs tors. theta energy: -27.406 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: 5, replica: 4 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -288.970810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.970810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.198303 (E_RNA) where: Base-Base interactions energy: -199.103 where: short stacking energy: -82.368 Base-Backbone interact. energy: 0.607 local terms energy: -90.702583 where: bonds (distance) C4'-P energy: -12.984 bonds (distance) P-C4' energy: -15.701 flat angles C4'-P-C4' energy: -19.394 flat angles P-C4'-P energy: -15.345 tors. eta vs tors. theta energy: -27.279 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -287.953447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.953447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.095749 (E_RNA) where: Base-Base interactions energy: -205.274 where: short stacking energy: -87.778 Base-Backbone interact. energy: -0.035 local terms energy: -82.787688 where: bonds (distance) C4'-P energy: -18.333 bonds (distance) P-C4' energy: -14.390 flat angles C4'-P-C4' energy: -16.639 flat angles P-C4'-P energy: -8.491 tors. eta vs tors. theta energy: -24.935 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: 7, replica: 8 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -277.506976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.506976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.701129 (E_RNA) where: Base-Base interactions energy: -185.546 where: short stacking energy: -83.615 Base-Backbone interact. energy: -0.000 local terms energy: -92.155401 where: bonds (distance) C4'-P energy: -16.445 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -18.041 flat angles P-C4'-P energy: -13.738 tors. eta vs tors. theta energy: -25.102 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -275.432135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.432135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.704635 (E_RNA) where: Base-Base interactions energy: -190.153 where: short stacking energy: -76.815 Base-Backbone interact. energy: -0.001 local terms energy: -85.550420 where: bonds (distance) C4'-P energy: -16.901 bonds (distance) P-C4' energy: -18.167 flat angles C4'-P-C4' energy: -15.748 flat angles P-C4'-P energy: -10.742 tors. eta vs tors. theta energy: -23.993 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -269.904126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.904126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.010279 (E_RNA) where: Base-Base interactions energy: -196.746 where: short stacking energy: -85.017 Base-Backbone interact. energy: -0.011 local terms energy: -73.253888 where: bonds (distance) C4'-P energy: -10.048 bonds (distance) P-C4' energy: -11.255 flat angles C4'-P-C4' energy: -15.756 flat angles P-C4'-P energy: -8.890 tors. eta vs tors. theta energy: -27.305 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: 1 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -262.977598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.977598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.206156 (E_RNA) where: Base-Base interactions energy: -188.391 where: short stacking energy: -76.356 Base-Backbone interact. energy: -0.285 local terms energy: -74.530318 where: bonds (distance) C4'-P energy: -12.372 bonds (distance) P-C4' energy: -13.925 flat angles C4'-P-C4' energy: -17.543 flat angles P-C4'-P energy: -8.903 tors. eta vs tors. theta energy: -21.788 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: 1, replica: 7 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -301.082632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.082632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.143564 (E_RNA) where: Base-Base interactions energy: -208.197 where: short stacking energy: -89.524 Base-Backbone interact. energy: -0.605 local terms energy: -92.342194 where: bonds (distance) C4'-P energy: -20.242 bonds (distance) P-C4' energy: -15.443 flat angles C4'-P-C4' energy: -18.961 flat angles P-C4'-P energy: -9.864 tors. eta vs tors. theta energy: -27.832 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -296.181976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.181976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.239847 (E_RNA) where: Base-Base interactions energy: -207.821 where: short stacking energy: -89.965 Base-Backbone interact. energy: -0.125 local terms energy: -88.294332 where: bonds (distance) C4'-P energy: -13.896 bonds (distance) P-C4' energy: -17.889 flat angles C4'-P-C4' energy: -19.828 flat angles P-C4'-P energy: -9.459 tors. eta vs tors. theta energy: -27.223 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -290.839050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.839050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.962082 (E_RNA) where: Base-Base interactions energy: -205.943 where: short stacking energy: -85.382 Base-Backbone interact. energy: -0.008 local terms energy: -85.011543 where: bonds (distance) C4'-P energy: -14.557 bonds (distance) P-C4' energy: -15.933 flat angles C4'-P-C4' energy: -17.889 flat angles P-C4'-P energy: -8.587 tors. eta vs tors. theta energy: -28.046 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: 10 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -290.904629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.904629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.959139 (E_RNA) where: Base-Base interactions energy: -196.344 where: short stacking energy: -80.527 Base-Backbone interact. energy: 0.068 local terms energy: -94.682453 where: bonds (distance) C4'-P energy: -12.966 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -19.625 flat angles P-C4'-P energy: -14.689 tors. eta vs tors. theta energy: -26.113 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: 9 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -290.004825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.004825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.241309 (E_RNA) where: Base-Base interactions energy: -206.632 where: short stacking energy: -89.222 Base-Backbone interact. energy: -0.005 local terms energy: -83.603881 where: bonds (distance) C4'-P energy: -15.066 bonds (distance) P-C4' energy: -18.592 flat angles C4'-P-C4' energy: -18.378 flat angles P-C4'-P energy: -5.442 tors. eta vs tors. theta energy: -26.125 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: 6, replica: 4 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -282.425534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.425534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.519151 (E_RNA) where: Base-Base interactions energy: -196.116 where: short stacking energy: -84.153 Base-Backbone interact. energy: -0.001 local terms energy: -86.402442 where: bonds (distance) C4'-P energy: -14.226 bonds (distance) P-C4' energy: -18.341 flat angles C4'-P-C4' energy: -15.366 flat angles P-C4'-P energy: -13.452 tors. eta vs tors. theta energy: -25.018 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: 7, replica: 8 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -282.172684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.172684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.401036 (E_RNA) where: Base-Base interactions energy: -194.386 where: short stacking energy: -87.211 Base-Backbone interact. energy: 0.226 local terms energy: -88.241542 where: bonds (distance) C4'-P energy: -17.410 bonds (distance) P-C4' energy: -15.171 flat angles C4'-P-C4' energy: -20.494 flat angles P-C4'-P energy: -9.569 tors. eta vs tors. theta energy: -25.596 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: 3 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -280.308794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.308794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.337260 (E_RNA) where: Base-Base interactions energy: -196.753 where: short stacking energy: -84.857 Base-Backbone interact. energy: 1.393 local terms energy: -84.977499 where: bonds (distance) C4'-P energy: -16.417 bonds (distance) P-C4' energy: -18.186 flat angles C4'-P-C4' energy: -15.601 flat angles P-C4'-P energy: -9.846 tors. eta vs tors. theta energy: -24.928 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: 9, replica: 1 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -263.039226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.039226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.492539 (E_RNA) where: Base-Base interactions energy: -184.577 where: short stacking energy: -79.928 Base-Backbone interact. energy: -0.638 local terms energy: -78.277585 where: bonds (distance) C4'-P energy: -17.447 bonds (distance) P-C4' energy: -12.754 flat angles C4'-P-C4' energy: -16.330 flat angles P-C4'-P energy: -11.458 tors. eta vs tors. theta energy: -20.290 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -271.680513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.680513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.044135 (E_RNA) where: Base-Base interactions energy: -186.597 where: short stacking energy: -80.441 Base-Backbone interact. energy: -0.006 local terms energy: -85.441645 where: bonds (distance) C4'-P energy: -10.621 bonds (distance) P-C4' energy: -19.372 flat angles C4'-P-C4' energy: -19.444 flat angles P-C4'-P energy: -10.166 tors. eta vs tors. theta energy: -25.839 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: 1, replica: 7 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -305.060462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.060462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.188847 (E_RNA) where: Base-Base interactions energy: -204.243 where: short stacking energy: -86.316 Base-Backbone interact. energy: 0.811 local terms energy: -101.756609 where: bonds (distance) C4'-P energy: -21.417 bonds (distance) P-C4' energy: -18.448 flat angles C4'-P-C4' energy: -22.031 flat angles P-C4'-P energy: -12.739 tors. eta vs tors. theta energy: -27.122 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: 5 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -300.527395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.527395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.064378 (E_RNA) where: Base-Base interactions energy: -206.622 where: short stacking energy: -90.346 Base-Backbone interact. energy: 2.616 local terms energy: -97.058382 where: bonds (distance) C4'-P energy: -17.606 bonds (distance) P-C4' energy: -16.687 flat angles C4'-P-C4' energy: -21.941 flat angles P-C4'-P energy: -13.769 tors. eta vs tors. theta energy: -27.056 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: 3, replica: 2 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -285.792532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.792532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.306563 (E_RNA) where: Base-Base interactions energy: -200.164 where: short stacking energy: -88.199 Base-Backbone interact. energy: -0.017 local terms energy: -86.125461 where: bonds (distance) C4'-P energy: -15.957 bonds (distance) P-C4' energy: -12.168 flat angles C4'-P-C4' energy: -18.641 flat angles P-C4'-P energy: -12.315 tors. eta vs tors. theta energy: -27.045 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: 4, replica: 9 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -293.117838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.117838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.445374 (E_RNA) where: Base-Base interactions energy: -202.688 where: short stacking energy: -90.816 Base-Backbone interact. energy: -0.176 local terms energy: -90.581412 where: bonds (distance) C4'-P energy: -14.517 bonds (distance) P-C4' energy: -18.555 flat angles C4'-P-C4' energy: -19.154 flat angles P-C4'-P energy: -12.835 tors. eta vs tors. theta energy: -25.521 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: 10 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -274.983236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.983236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.435438 (E_RNA) where: Base-Base interactions energy: -187.907 where: short stacking energy: -83.208 Base-Backbone interact. energy: -0.232 local terms energy: -87.296445 where: bonds (distance) C4'-P energy: -16.389 bonds (distance) P-C4' energy: -20.218 flat angles C4'-P-C4' energy: -15.956 flat angles P-C4'-P energy: -11.400 tors. eta vs tors. theta energy: -23.334 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -285.142757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.142757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.175171 (E_RNA) where: Base-Base interactions energy: -201.671 where: short stacking energy: -85.301 Base-Backbone interact. energy: -0.100 local terms energy: -83.403933 where: bonds (distance) C4'-P energy: -12.938 bonds (distance) P-C4' energy: -17.536 flat angles C4'-P-C4' energy: -17.742 flat angles P-C4'-P energy: -8.462 tors. eta vs tors. theta energy: -26.726 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: 7, replica: 4 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -276.556433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.556433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.619674 (E_RNA) where: Base-Base interactions energy: -196.378 where: short stacking energy: -81.820 Base-Backbone interact. energy: -0.004 local terms energy: -80.237169 where: bonds (distance) C4'-P energy: -11.534 bonds (distance) P-C4' energy: -11.577 flat angles C4'-P-C4' energy: -16.711 flat angles P-C4'-P energy: -11.393 tors. eta vs tors. theta energy: -29.021 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: 3 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -269.556149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.556149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.903726 (E_RNA) where: Base-Base interactions energy: -188.468 where: short stacking energy: -78.859 Base-Backbone interact. energy: 2.893 local terms energy: -84.329088 where: bonds (distance) C4'-P energy: -15.115 bonds (distance) P-C4' energy: -16.536 flat angles C4'-P-C4' energy: -17.325 flat angles P-C4'-P energy: -10.710 tors. eta vs tors. theta energy: -24.643 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -275.857258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.857258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.164942 (E_RNA) where: Base-Base interactions energy: -184.863 where: short stacking energy: -79.488 Base-Backbone interact. energy: -0.045 local terms energy: -91.256474 where: bonds (distance) C4'-P energy: -15.911 bonds (distance) P-C4' energy: -19.438 flat angles C4'-P-C4' energy: -18.114 flat angles P-C4'-P energy: -14.299 tors. eta vs tors. theta energy: -23.494 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -255.951042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.951042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.532965 (E_RNA) where: Base-Base interactions energy: -175.929 where: short stacking energy: -72.432 Base-Backbone interact. energy: -0.017 local terms energy: -80.587204 where: bonds (distance) C4'-P energy: -14.158 bonds (distance) P-C4' energy: -17.593 flat angles C4'-P-C4' energy: -14.764 flat angles P-C4'-P energy: -10.379 tors. eta vs tors. theta energy: -23.693 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -307.820309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.820309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.857911 (E_RNA) where: Base-Base interactions energy: -207.743 where: short stacking energy: -91.088 Base-Backbone interact. energy: -0.291 local terms energy: -99.823242 where: bonds (distance) C4'-P energy: -19.965 bonds (distance) P-C4' energy: -18.101 flat angles C4'-P-C4' energy: -21.071 flat angles P-C4'-P energy: -15.179 tors. eta vs tors. theta energy: -25.507 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -295.855182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.855182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.264148 (E_RNA) where: Base-Base interactions energy: -196.052 where: short stacking energy: -85.498 Base-Backbone interact. energy: -0.071 local terms energy: -100.140534 where: bonds (distance) C4'-P energy: -19.665 bonds (distance) P-C4' energy: -20.232 flat angles C4'-P-C4' energy: -19.970 flat angles P-C4'-P energy: -12.523 tors. eta vs tors. theta energy: -27.750 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -287.230887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.230887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.252143 (E_RNA) where: Base-Base interactions energy: -200.057 where: short stacking energy: -81.988 Base-Backbone interact. energy: 2.163 local terms energy: -89.358688 where: bonds (distance) C4'-P energy: -14.514 bonds (distance) P-C4' energy: -16.724 flat angles C4'-P-C4' energy: -18.602 flat angles P-C4'-P energy: -15.498 tors. eta vs tors. theta energy: -24.020 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -288.254634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.254634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.650619 (E_RNA) where: Base-Base interactions energy: -201.486 where: short stacking energy: -87.948 Base-Backbone interact. energy: -0.001 local terms energy: -87.163538 where: bonds (distance) C4'-P energy: -16.316 bonds (distance) P-C4' energy: -12.151 flat angles C4'-P-C4' energy: -19.414 flat angles P-C4'-P energy: -14.683 tors. eta vs tors. theta energy: -24.600 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -286.967180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.967180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.128474 (E_RNA) where: Base-Base interactions energy: -196.517 where: short stacking energy: -81.249 Base-Backbone interact. energy: -0.135 local terms energy: -90.476158 where: bonds (distance) C4'-P energy: -18.039 bonds (distance) P-C4' energy: -19.657 flat angles C4'-P-C4' energy: -18.915 flat angles P-C4'-P energy: -7.692 tors. eta vs tors. theta energy: -26.174 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: 8 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -282.218052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.218052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.031437 (E_RNA) where: Base-Base interactions energy: -192.730 where: short stacking energy: -86.778 Base-Backbone interact. energy: -0.183 local terms energy: -90.118295 where: bonds (distance) C4'-P energy: -19.119 bonds (distance) P-C4' energy: -12.780 flat angles C4'-P-C4' energy: -20.994 flat angles P-C4'-P energy: -9.788 tors. eta vs tors. theta energy: -27.438 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: 7, replica: 3 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -276.192553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.192553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.304063 (E_RNA) where: Base-Base interactions energy: -187.585 where: short stacking energy: -74.166 Base-Backbone interact. energy: 1.576 local terms energy: -90.294915 where: bonds (distance) C4'-P energy: -17.555 bonds (distance) P-C4' energy: -19.788 flat angles C4'-P-C4' energy: -19.104 flat angles P-C4'-P energy: -9.785 tors. eta vs tors. theta energy: -24.064 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -279.375867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.375867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.517476 (E_RNA) where: Base-Base interactions energy: -192.933 where: short stacking energy: -83.637 Base-Backbone interact. energy: -0.000 local terms energy: -86.583693 where: bonds (distance) C4'-P energy: -9.925 bonds (distance) P-C4' energy: -17.843 flat angles C4'-P-C4' energy: -20.470 flat angles P-C4'-P energy: -12.667 tors. eta vs tors. theta energy: -25.678 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -276.230353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.230353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.483206 (E_RNA) where: Base-Base interactions energy: -188.160 where: short stacking energy: -78.215 Base-Backbone interact. energy: -0.094 local terms energy: -88.228816 where: bonds (distance) C4'-P energy: -16.904 bonds (distance) P-C4' energy: -17.593 flat angles C4'-P-C4' energy: -18.675 flat angles P-C4'-P energy: -8.168 tors. eta vs tors. theta energy: -26.889 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -263.680656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.680656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.199007 (E_RNA) where: Base-Base interactions energy: -170.274 where: short stacking energy: -72.137 Base-Backbone interact. energy: -0.002 local terms energy: -93.923442 where: bonds (distance) C4'-P energy: -19.926 bonds (distance) P-C4' energy: -19.783 flat angles C4'-P-C4' energy: -16.930 flat angles P-C4'-P energy: -12.748 tors. eta vs tors. theta energy: -24.537 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: 1, replica: 7 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -299.210773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.210773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.388071 (E_RNA) where: Base-Base interactions energy: -207.817 where: short stacking energy: -90.415 Base-Backbone interact. energy: -0.022 local terms energy: -91.548078 where: bonds (distance) C4'-P energy: -17.108 bonds (distance) P-C4' energy: -17.899 flat angles C4'-P-C4' energy: -18.826 flat angles P-C4'-P energy: -12.491 tors. eta vs tors. theta energy: -25.224 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -303.927067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.927067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.927067 (E_RNA) where: Base-Base interactions energy: -213.100 where: short stacking energy: -89.223 Base-Backbone interact. energy: 0.315 local terms energy: -91.141635 where: bonds (distance) C4'-P energy: -16.254 bonds (distance) P-C4' energy: -17.092 flat angles C4'-P-C4' energy: -22.200 flat angles P-C4'-P energy: -12.036 tors. eta vs tors. theta energy: -23.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -294.860149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.860149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.043615 (E_RNA) where: Base-Base interactions energy: -203.760 where: short stacking energy: -89.011 Base-Backbone interact. energy: -0.004 local terms energy: -91.278842 where: bonds (distance) C4'-P energy: -15.335 bonds (distance) P-C4' energy: -18.033 flat angles C4'-P-C4' energy: -19.274 flat angles P-C4'-P energy: -11.280 tors. eta vs tors. theta energy: -27.356 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: 10 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -289.648489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.648489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.709007 (E_RNA) where: Base-Base interactions energy: -201.345 where: short stacking energy: -87.341 Base-Backbone interact. energy: -0.219 local terms energy: -88.145311 where: bonds (distance) C4'-P energy: -11.278 bonds (distance) P-C4' energy: -17.744 flat angles C4'-P-C4' energy: -19.112 flat angles P-C4'-P energy: -11.482 tors. eta vs tors. theta energy: -28.528 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: 5, replica: 2 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -290.044537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.044537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.136180 (E_RNA) where: Base-Base interactions energy: -196.222 where: short stacking energy: -84.165 Base-Backbone interact. energy: -0.283 local terms energy: -93.631531 where: bonds (distance) C4'-P energy: -18.362 bonds (distance) P-C4' energy: -18.235 flat angles C4'-P-C4' energy: -19.973 flat angles P-C4'-P energy: -10.048 tors. eta vs tors. theta energy: -27.013 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -286.735425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.735425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.783605 (E_RNA) where: Base-Base interactions energy: -200.458 where: short stacking energy: -88.330 Base-Backbone interact. energy: 1.737 local terms energy: -88.062996 where: bonds (distance) C4'-P energy: -14.626 bonds (distance) P-C4' energy: -16.421 flat angles C4'-P-C4' energy: -21.201 flat angles P-C4'-P energy: -12.310 tors. eta vs tors. theta energy: -23.504 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: 7, replica: 8 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -270.094275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.094275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.259928 (E_RNA) where: Base-Base interactions energy: -192.767 where: short stacking energy: -83.905 Base-Backbone interact. energy: -0.103 local terms energy: -77.390257 where: bonds (distance) C4'-P energy: -11.345 bonds (distance) P-C4' energy: -17.656 flat angles C4'-P-C4' energy: -16.622 flat angles P-C4'-P energy: -6.585 tors. eta vs tors. theta energy: -25.181 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: 257 Temperature: 1.250000 Total energy: -271.764174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.764174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.939389 (E_RNA) where: Base-Base interactions energy: -188.630 where: short stacking energy: -76.242 Base-Backbone interact. energy: -0.047 local terms energy: -83.262404 where: bonds (distance) C4'-P energy: -16.367 bonds (distance) P-C4' energy: -14.121 flat angles C4'-P-C4' energy: -13.710 flat angles P-C4'-P energy: -12.773 tors. eta vs tors. theta energy: -26.290 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -264.092003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.092003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.207566 (E_RNA) where: Base-Base interactions energy: -180.491 where: short stacking energy: -74.418 Base-Backbone interact. energy: -0.011 local terms energy: -83.705278 where: bonds (distance) C4'-P energy: -18.361 bonds (distance) P-C4' energy: -12.477 flat angles C4'-P-C4' energy: -18.691 flat angles P-C4'-P energy: -10.778 tors. eta vs tors. theta energy: -23.397 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: 1 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -267.908867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.908867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.947313 (E_RNA) where: Base-Base interactions energy: -186.020 where: short stacking energy: -79.675 Base-Backbone interact. energy: 2.542 local terms energy: -84.469593 where: bonds (distance) C4'-P energy: -13.162 bonds (distance) P-C4' energy: -15.321 flat angles C4'-P-C4' energy: -19.686 flat angles P-C4'-P energy: -9.836 tors. eta vs tors. theta energy: -26.464 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: 1, replica: 9 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -301.244688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.244688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.269441 (E_RNA) where: Base-Base interactions energy: -212.452 where: short stacking energy: -85.874 Base-Backbone interact. energy: 0.167 local terms energy: -88.984214 where: bonds (distance) C4'-P energy: -19.785 bonds (distance) P-C4' energy: -16.537 flat angles C4'-P-C4' energy: -18.828 flat angles P-C4'-P energy: -12.722 tors. eta vs tors. theta energy: -21.112 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -297.810827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.810827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.191330 (E_RNA) where: Base-Base interactions energy: -202.965 where: short stacking energy: -89.278 Base-Backbone interact. energy: -0.099 local terms energy: -95.127483 where: bonds (distance) C4'-P energy: -18.626 bonds (distance) P-C4' energy: -19.470 flat angles C4'-P-C4' energy: -19.131 flat angles P-C4'-P energy: -11.472 tors. eta vs tors. theta energy: -26.428 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -299.097249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.097249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.137087 (E_RNA) where: Base-Base interactions energy: -208.929 where: short stacking energy: -90.991 Base-Backbone interact. energy: -0.299 local terms energy: -89.909249 where: bonds (distance) C4'-P energy: -17.176 bonds (distance) P-C4' energy: -17.123 flat angles C4'-P-C4' energy: -15.097 flat angles P-C4'-P energy: -11.966 tors. eta vs tors. theta energy: -28.546 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: 10 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -283.056643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.056643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.365655 (E_RNA) where: Base-Base interactions energy: -196.415 where: short stacking energy: -82.265 Base-Backbone interact. energy: -0.122 local terms energy: -86.828559 where: bonds (distance) C4'-P energy: -15.526 bonds (distance) P-C4' energy: -16.072 flat angles C4'-P-C4' energy: -21.388 flat angles P-C4'-P energy: -4.674 tors. eta vs tors. theta energy: -29.169 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -295.365863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.365863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.532014 (E_RNA) where: Base-Base interactions energy: -201.138 where: short stacking energy: -89.051 Base-Backbone interact. energy: -0.052 local terms energy: -94.342575 where: bonds (distance) C4'-P energy: -17.493 bonds (distance) P-C4' energy: -20.228 flat angles C4'-P-C4' energy: -18.108 flat angles P-C4'-P energy: -10.613 tors. eta vs tors. theta energy: -27.901 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -279.031103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.031103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.130683 (E_RNA) where: Base-Base interactions energy: -190.702 where: short stacking energy: -81.512 Base-Backbone interact. energy: 1.490 local terms energy: -89.918511 where: bonds (distance) C4'-P energy: -18.362 bonds (distance) P-C4' energy: -14.580 flat angles C4'-P-C4' energy: -19.196 flat angles P-C4'-P energy: -11.465 tors. eta vs tors. theta energy: -26.315 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -279.517006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.517006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.652258 (E_RNA) where: Base-Base interactions energy: -194.954 where: short stacking energy: -82.976 Base-Backbone interact. energy: 0.702 local terms energy: -85.399399 where: bonds (distance) C4'-P energy: -14.896 bonds (distance) P-C4' energy: -16.553 flat angles C4'-P-C4' energy: -17.549 flat angles P-C4'-P energy: -9.643 tors. eta vs tors. theta energy: -26.759 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -276.454931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.454931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.533796 (E_RNA) where: Base-Base interactions energy: -194.688 where: short stacking energy: -87.730 Base-Backbone interact. energy: -0.729 local terms energy: -81.116239 where: bonds (distance) C4'-P energy: -12.939 bonds (distance) P-C4' energy: -17.700 flat angles C4'-P-C4' energy: -15.887 flat angles P-C4'-P energy: -11.389 tors. eta vs tors. theta energy: -23.201 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: 6 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -277.426511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.426511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.436671 (E_RNA) where: Base-Base interactions energy: -199.623 where: short stacking energy: -85.545 Base-Backbone interact. energy: -0.044 local terms energy: -77.768684 where: bonds (distance) C4'-P energy: -13.675 bonds (distance) P-C4' energy: -14.878 flat angles C4'-P-C4' energy: -15.985 flat angles P-C4'-P energy: -7.418 tors. eta vs tors. theta energy: -25.812 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: 10, replica: 1 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -270.213702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.213702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.338302 (E_RNA) where: Base-Base interactions energy: -187.893 where: short stacking energy: -74.341 Base-Backbone interact. energy: 0.954 local terms energy: -83.398605 where: bonds (distance) C4'-P energy: -12.922 bonds (distance) P-C4' energy: -14.174 flat angles C4'-P-C4' energy: -19.034 flat angles P-C4'-P energy: -12.776 tors. eta vs tors. theta energy: -24.492 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: 1, replica: 9 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -298.015568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.015568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.102246 (E_RNA) where: Base-Base interactions energy: -212.087 where: short stacking energy: -91.969 Base-Backbone interact. energy: 1.026 local terms energy: -87.041305 where: bonds (distance) C4'-P energy: -17.934 bonds (distance) P-C4' energy: -17.609 flat angles C4'-P-C4' energy: -16.233 flat angles P-C4'-P energy: -12.520 tors. eta vs tors. theta energy: -22.745 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: 5 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -308.620656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.620656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.682327 (E_RNA) where: Base-Base interactions energy: -215.528 where: short stacking energy: -95.766 Base-Backbone interact. energy: -0.000 local terms energy: -93.154344 where: bonds (distance) C4'-P energy: -15.120 bonds (distance) P-C4' energy: -17.195 flat angles C4'-P-C4' energy: -20.131 flat angles P-C4'-P energy: -12.168 tors. eta vs tors. theta energy: -28.540 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: 7 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -295.746093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.746093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.823609 (E_RNA) where: Base-Base interactions energy: -200.920 where: short stacking energy: -84.727 Base-Backbone interact. energy: -0.003 local terms energy: -94.900449 where: bonds (distance) C4'-P energy: -17.169 bonds (distance) P-C4' energy: -16.509 flat angles C4'-P-C4' energy: -19.052 flat angles P-C4'-P energy: -13.801 tors. eta vs tors. theta energy: -28.369 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -298.435107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.435107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.451952 (E_RNA) where: Base-Base interactions energy: -204.841 where: short stacking energy: -88.588 Base-Backbone interact. energy: -0.084 local terms energy: -93.526888 where: bonds (distance) C4'-P energy: -17.146 bonds (distance) P-C4' energy: -20.063 flat angles C4'-P-C4' energy: -19.060 flat angles P-C4'-P energy: -10.956 tors. eta vs tors. theta energy: -26.301 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: 10 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -290.773335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.773335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.818497 (E_RNA) where: Base-Base interactions energy: -198.362 where: short stacking energy: -91.618 Base-Backbone interact. energy: -0.051 local terms energy: -92.406248 where: bonds (distance) C4'-P energy: -17.020 bonds (distance) P-C4' energy: -17.087 flat angles C4'-P-C4' energy: -17.518 flat angles P-C4'-P energy: -13.272 tors. eta vs tors. theta energy: -27.510 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -284.745481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.745481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.048880 (E_RNA) where: Base-Base interactions energy: -189.315 where: short stacking energy: -78.820 Base-Backbone interact. energy: -0.292 local terms energy: -95.442047 where: bonds (distance) C4'-P energy: -12.947 bonds (distance) P-C4' energy: -20.599 flat angles C4'-P-C4' energy: -20.664 flat angles P-C4'-P energy: -15.257 tors. eta vs tors. theta energy: -25.975 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -271.173457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.173457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.825578 (E_RNA) where: Base-Base interactions energy: -189.585 where: short stacking energy: -81.478 Base-Backbone interact. energy: -0.008 local terms energy: -82.232645 where: bonds (distance) C4'-P energy: -15.581 bonds (distance) P-C4' energy: -11.520 flat angles C4'-P-C4' energy: -20.399 flat angles P-C4'-P energy: -11.120 tors. eta vs tors. theta energy: -23.612 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: 259 Temperature: 1.250000 Total energy: -283.074036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.074036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.264985 (E_RNA) where: Base-Base interactions energy: -197.473 where: short stacking energy: -85.685 Base-Backbone interact. energy: -0.012 local terms energy: -85.779177 where: bonds (distance) C4'-P energy: -19.318 bonds (distance) P-C4' energy: -16.462 flat angles C4'-P-C4' energy: -17.093 flat angles P-C4'-P energy: -7.754 tors. eta vs tors. theta energy: -25.152 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -261.320792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.320792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.482296 (E_RNA) where: Base-Base interactions energy: -180.611 where: short stacking energy: -76.648 Base-Backbone interact. energy: 0.154 local terms energy: -81.025040 where: bonds (distance) C4'-P energy: -19.015 bonds (distance) P-C4' energy: -11.018 flat angles C4'-P-C4' energy: -17.224 flat angles P-C4'-P energy: -8.861 tors. eta vs tors. theta energy: -24.907 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -262.030194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.030194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.114381 (E_RNA) where: Base-Base interactions energy: -188.584 where: short stacking energy: -80.124 Base-Backbone interact. energy: -0.001 local terms energy: -73.529852 where: bonds (distance) C4'-P energy: -11.928 bonds (distance) P-C4' energy: -11.901 flat angles C4'-P-C4' energy: -16.979 flat angles P-C4'-P energy: -9.343 tors. eta vs tors. theta energy: -23.379 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: 1, replica: 5 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -301.229639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.229639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.455123 (E_RNA) where: Base-Base interactions energy: -206.958 where: short stacking energy: -91.410 Base-Backbone interact. energy: -0.265 local terms energy: -94.232713 where: bonds (distance) C4'-P energy: -18.702 bonds (distance) P-C4' energy: -15.580 flat angles C4'-P-C4' energy: -17.919 flat angles P-C4'-P energy: -14.002 tors. eta vs tors. theta energy: -28.029 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: 9 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -298.053932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.053932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.088171 (E_RNA) where: Base-Base interactions energy: -202.907 where: short stacking energy: -87.584 Base-Backbone interact. energy: 1.200 local terms energy: -96.382079 where: bonds (distance) C4'-P energy: -19.832 bonds (distance) P-C4' energy: -19.532 flat angles C4'-P-C4' energy: -17.895 flat angles P-C4'-P energy: -12.848 tors. eta vs tors. theta energy: -26.275 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -292.215954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.215954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.547124 (E_RNA) where: Base-Base interactions energy: -200.889 where: short stacking energy: -87.135 Base-Backbone interact. energy: -0.076 local terms energy: -91.582839 where: bonds (distance) C4'-P energy: -16.814 bonds (distance) P-C4' energy: -18.566 flat angles C4'-P-C4' energy: -18.587 flat angles P-C4'-P energy: -10.360 tors. eta vs tors. theta energy: -27.255 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -285.503535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.503535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.579778 (E_RNA) where: Base-Base interactions energy: -199.111 where: short stacking energy: -82.231 Base-Backbone interact. energy: -0.001 local terms energy: -86.467774 where: bonds (distance) C4'-P energy: -15.525 bonds (distance) P-C4' energy: -14.371 flat angles C4'-P-C4' energy: -14.221 flat angles P-C4'-P energy: -14.025 tors. eta vs tors. theta energy: -28.325 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: 3 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -280.149584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.149584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.500247 (E_RNA) where: Base-Base interactions energy: -194.187 where: short stacking energy: -80.701 Base-Backbone interact. energy: -0.002 local terms energy: -86.311259 where: bonds (distance) C4'-P energy: -17.506 bonds (distance) P-C4' energy: -16.234 flat angles C4'-P-C4' energy: -17.085 flat angles P-C4'-P energy: -9.737 tors. eta vs tors. theta energy: -25.750 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -279.651795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.651795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.844298 (E_RNA) where: Base-Base interactions energy: -189.667 where: short stacking energy: -78.510 Base-Backbone interact. energy: -0.198 local terms energy: -89.978937 where: bonds (distance) C4'-P energy: -17.327 bonds (distance) P-C4' energy: -15.803 flat angles C4'-P-C4' energy: -16.943 flat angles P-C4'-P energy: -14.279 tors. eta vs tors. theta energy: -25.626 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -280.957242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.957242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.005368 (E_RNA) where: Base-Base interactions energy: -197.968 where: short stacking energy: -85.687 Base-Backbone interact. energy: 0.195 local terms energy: -83.232125 where: bonds (distance) C4'-P energy: -15.819 bonds (distance) P-C4' energy: -13.852 flat angles C4'-P-C4' energy: -16.302 flat angles P-C4'-P energy: -10.650 tors. eta vs tors. theta energy: -26.609 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: 8, replica: 4 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -272.429715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.429715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.760846 (E_RNA) where: Base-Base interactions energy: -188.109 where: short stacking energy: -79.900 Base-Backbone interact. energy: -0.010 local terms energy: -84.642259 where: bonds (distance) C4'-P energy: -12.998 bonds (distance) P-C4' energy: -14.166 flat angles C4'-P-C4' energy: -17.261 flat angles P-C4'-P energy: -15.241 tors. eta vs tors. theta energy: -24.976 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: 260 Temperature: 1.300000 Total energy: -263.486001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.486001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.971714 (E_RNA) where: Base-Base interactions energy: -182.135 where: short stacking energy: -81.368 Base-Backbone interact. energy: -0.151 local terms energy: -81.686502 where: bonds (distance) C4'-P energy: -16.786 bonds (distance) P-C4' energy: -14.074 flat angles C4'-P-C4' energy: -10.867 flat angles P-C4'-P energy: -14.897 tors. eta vs tors. theta energy: -25.063 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -229.721628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.721628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.883195 (E_RNA) where: Base-Base interactions energy: -162.830 where: short stacking energy: -57.668 Base-Backbone interact. energy: -0.054 local terms energy: -66.998472 where: bonds (distance) C4'-P energy: -6.196 bonds (distance) P-C4' energy: -18.330 flat angles C4'-P-C4' energy: -14.965 flat angles P-C4'-P energy: -8.519 tors. eta vs tors. theta energy: -18.989 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: 1, replica: 5 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -303.016414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.016414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.173614 (E_RNA) where: Base-Base interactions energy: -203.648 where: short stacking energy: -90.336 Base-Backbone interact. energy: -0.004 local terms energy: -99.521195 where: bonds (distance) C4'-P energy: -18.744 bonds (distance) P-C4' energy: -17.714 flat angles C4'-P-C4' energy: -19.710 flat angles P-C4'-P energy: -15.103 tors. eta vs tors. theta energy: -28.251 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -295.684934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.684934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.016044 (E_RNA) where: Base-Base interactions energy: -200.992 where: short stacking energy: -90.114 Base-Backbone interact. energy: -0.617 local terms energy: -94.407295 where: bonds (distance) C4'-P energy: -14.474 bonds (distance) P-C4' energy: -16.081 flat angles C4'-P-C4' energy: -22.017 flat angles P-C4'-P energy: -17.267 tors. eta vs tors. theta energy: -24.568 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: 9 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -287.233183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.233183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.272851 (E_RNA) where: Base-Base interactions energy: -200.386 where: short stacking energy: -86.213 Base-Backbone interact. energy: 1.577 local terms energy: -88.463946 where: bonds (distance) C4'-P energy: -11.740 bonds (distance) P-C4' energy: -19.665 flat angles C4'-P-C4' energy: -15.738 flat angles P-C4'-P energy: -14.337 tors. eta vs tors. theta energy: -26.984 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: 3 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -288.158876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.158876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.288072 (E_RNA) where: Base-Base interactions energy: -198.822 where: short stacking energy: -84.077 Base-Backbone interact. energy: -1.086 local terms energy: -88.379867 where: bonds (distance) C4'-P energy: -16.293 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -17.064 flat angles P-C4'-P energy: -9.067 tors. eta vs tors. theta energy: -27.152 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: 7 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -283.411612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.411612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.741170 (E_RNA) where: Base-Base interactions energy: -190.372 where: short stacking energy: -80.912 Base-Backbone interact. energy: 1.331 local terms energy: -94.700046 where: bonds (distance) C4'-P energy: -16.247 bonds (distance) P-C4' energy: -19.099 flat angles C4'-P-C4' energy: -18.480 flat angles P-C4'-P energy: -14.255 tors. eta vs tors. theta energy: -26.619 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: 6 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -280.988980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.988980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.364731 (E_RNA) where: Base-Base interactions energy: -195.148 where: short stacking energy: -80.741 Base-Backbone interact. energy: -0.104 local terms energy: -86.113087 where: bonds (distance) C4'-P energy: -16.904 bonds (distance) P-C4' energy: -17.667 flat angles C4'-P-C4' energy: -19.886 flat angles P-C4'-P energy: -6.977 tors. eta vs tors. theta energy: -24.680 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: 10 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -284.334205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.334205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.394538 (E_RNA) where: Base-Base interactions energy: -205.141 where: short stacking energy: -89.740 Base-Backbone interact. energy: -0.236 local terms energy: -79.017243 where: bonds (distance) C4'-P energy: -10.226 bonds (distance) P-C4' energy: -16.518 flat angles C4'-P-C4' energy: -17.203 flat angles P-C4'-P energy: -11.144 tors. eta vs tors. theta energy: -23.927 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: 8 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -270.309115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.309115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.786566 (E_RNA) where: Base-Base interactions energy: -197.440 where: short stacking energy: -88.898 Base-Backbone interact. energy: -0.418 local terms energy: -72.928626 where: bonds (distance) C4'-P energy: -8.932 bonds (distance) P-C4' energy: -12.627 flat angles C4'-P-C4' energy: -17.956 flat angles P-C4'-P energy: -8.323 tors. eta vs tors. theta energy: -25.091 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -266.335495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.335495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.465538 (E_RNA) where: Base-Base interactions energy: -192.626 where: short stacking energy: -77.139 Base-Backbone interact. energy: 0.772 local terms energy: -74.611576 where: bonds (distance) C4'-P energy: -9.256 bonds (distance) P-C4' energy: -18.036 flat angles C4'-P-C4' energy: -15.057 flat angles P-C4'-P energy: -12.777 tors. eta vs tors. theta energy: -19.486 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -257.737640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.737640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.921837 (E_RNA) where: Base-Base interactions energy: -180.737 where: short stacking energy: -73.258 Base-Backbone interact. energy: -0.042 local terms energy: -77.143189 where: bonds (distance) C4'-P energy: -16.556 bonds (distance) P-C4' energy: -13.580 flat angles C4'-P-C4' energy: -15.967 flat angles P-C4'-P energy: -10.311 tors. eta vs tors. theta energy: -20.730 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: 1, replica: 2 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -306.514233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.514233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.719361 (E_RNA) where: Base-Base interactions energy: -211.170 where: short stacking energy: -90.995 Base-Backbone interact. energy: -0.242 local terms energy: -95.308055 where: bonds (distance) C4'-P energy: -16.975 bonds (distance) P-C4' energy: -17.283 flat angles C4'-P-C4' energy: -19.454 flat angles P-C4'-P energy: -13.680 tors. eta vs tors. theta energy: -27.917 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -298.983334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.983334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.133259 (E_RNA) where: Base-Base interactions energy: -199.662 where: short stacking energy: -83.337 Base-Backbone interact. energy: -0.713 local terms energy: -98.757775 where: bonds (distance) C4'-P energy: -16.052 bonds (distance) P-C4' energy: -18.698 flat angles C4'-P-C4' energy: -20.221 flat angles P-C4'-P energy: -15.820 tors. eta vs tors. theta energy: -27.967 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: 9 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -298.238398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.238398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.380697 (E_RNA) where: Base-Base interactions energy: -206.059 where: short stacking energy: -84.476 Base-Backbone interact. energy: 1.345 local terms energy: -93.667491 where: bonds (distance) C4'-P energy: -17.874 bonds (distance) P-C4' energy: -19.210 flat angles C4'-P-C4' energy: -16.163 flat angles P-C4'-P energy: -15.158 tors. eta vs tors. theta energy: -25.262 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -288.255451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.255451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.452251 (E_RNA) where: Base-Base interactions energy: -201.901 where: short stacking energy: -86.130 Base-Backbone interact. energy: -0.023 local terms energy: -86.528510 where: bonds (distance) C4'-P energy: -17.430 bonds (distance) P-C4' energy: -13.616 flat angles C4'-P-C4' energy: -20.764 flat angles P-C4'-P energy: -9.256 tors. eta vs tors. theta energy: -25.464 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -283.684946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.684946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.957332 (E_RNA) where: Base-Base interactions energy: -189.028 where: short stacking energy: -81.805 Base-Backbone interact. energy: -0.104 local terms energy: -94.824875 where: bonds (distance) C4'-P energy: -18.503 bonds (distance) P-C4' energy: -17.865 flat angles C4'-P-C4' energy: -18.530 flat angles P-C4'-P energy: -15.752 tors. eta vs tors. theta energy: -24.176 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: 7 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -286.004058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.004058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.405813 (E_RNA) where: Base-Base interactions energy: -194.607 where: short stacking energy: -84.330 Base-Backbone interact. energy: -0.002 local terms energy: -91.797365 where: bonds (distance) C4'-P energy: -16.762 bonds (distance) P-C4' energy: -21.250 flat angles C4'-P-C4' energy: -13.560 flat angles P-C4'-P energy: -11.918 tors. eta vs tors. theta energy: -28.307 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -277.555491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.555491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.717777 (E_RNA) where: Base-Base interactions energy: -195.483 where: short stacking energy: -83.578 Base-Backbone interact. energy: 1.507 local terms energy: -83.741887 where: bonds (distance) C4'-P energy: -17.100 bonds (distance) P-C4' energy: -16.901 flat angles C4'-P-C4' energy: -14.318 flat angles P-C4'-P energy: -10.128 tors. eta vs tors. theta energy: -25.295 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -269.174804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.174804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.439738 (E_RNA) where: Base-Base interactions energy: -179.256 where: short stacking energy: -75.933 Base-Backbone interact. energy: -0.166 local terms energy: -90.018309 where: bonds (distance) C4'-P energy: -15.902 bonds (distance) P-C4' energy: -17.758 flat angles C4'-P-C4' energy: -19.952 flat angles P-C4'-P energy: -9.714 tors. eta vs tors. theta energy: -26.692 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -278.127630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.127630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.288346 (E_RNA) where: Base-Base interactions energy: -190.091 where: short stacking energy: -80.376 Base-Backbone interact. energy: -0.018 local terms energy: -88.179560 where: bonds (distance) C4'-P energy: -18.227 bonds (distance) P-C4' energy: -10.930 flat angles C4'-P-C4' energy: -19.387 flat angles P-C4'-P energy: -11.465 tors. eta vs tors. theta energy: -28.171 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -251.744190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.744190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.317586 (E_RNA) where: Base-Base interactions energy: -176.681 where: short stacking energy: -72.927 Base-Backbone interact. energy: -0.158 local terms energy: -75.478529 where: bonds (distance) C4'-P energy: -13.345 bonds (distance) P-C4' energy: -14.202 flat angles C4'-P-C4' energy: -16.230 flat angles P-C4'-P energy: -10.044 tors. eta vs tors. theta energy: -21.658 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -305.416322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.416322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.563559 (E_RNA) where: Base-Base interactions energy: -205.815 where: short stacking energy: -92.503 Base-Backbone interact. energy: -0.012 local terms energy: -99.737215 where: bonds (distance) C4'-P energy: -18.416 bonds (distance) P-C4' energy: -19.697 flat angles C4'-P-C4' energy: -18.487 flat angles P-C4'-P energy: -15.797 tors. eta vs tors. theta energy: -27.340 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: 9 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -301.377722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.377722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.435947 (E_RNA) where: Base-Base interactions energy: -206.762 where: short stacking energy: -92.621 Base-Backbone interact. energy: 1.121 local terms energy: -95.795220 where: bonds (distance) C4'-P energy: -14.319 bonds (distance) P-C4' energy: -16.465 flat angles C4'-P-C4' energy: -22.769 flat angles P-C4'-P energy: -16.679 tors. eta vs tors. theta energy: -25.563 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -289.415162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.415162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.446212 (E_RNA) where: Base-Base interactions energy: -202.634 where: short stacking energy: -87.613 Base-Backbone interact. energy: -0.314 local terms energy: -86.498815 where: bonds (distance) C4'-P energy: -16.438 bonds (distance) P-C4' energy: -15.094 flat angles C4'-P-C4' energy: -17.970 flat angles P-C4'-P energy: -11.178 tors. eta vs tors. theta energy: -25.819 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -292.641359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.641359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.802088 (E_RNA) where: Base-Base interactions energy: -201.937 where: short stacking energy: -84.457 Base-Backbone interact. energy: -0.120 local terms energy: -90.745324 where: bonds (distance) C4'-P energy: -18.250 bonds (distance) P-C4' energy: -13.399 flat angles C4'-P-C4' energy: -19.469 flat angles P-C4'-P energy: -11.586 tors. eta vs tors. theta energy: -28.041 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -289.039689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.039689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.093710 (E_RNA) where: Base-Base interactions energy: -200.586 where: short stacking energy: -88.618 Base-Backbone interact. energy: -0.009 local terms energy: -88.498342 where: bonds (distance) C4'-P energy: -14.247 bonds (distance) P-C4' energy: -12.695 flat angles C4'-P-C4' energy: -20.665 flat angles P-C4'-P energy: -13.819 tors. eta vs tors. theta energy: -27.073 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: 7 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -279.700459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.700459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.866621 (E_RNA) where: Base-Base interactions energy: -194.931 where: short stacking energy: -84.558 Base-Backbone interact. energy: -0.096 local terms energy: -84.839703 where: bonds (distance) C4'-P energy: -14.483 bonds (distance) P-C4' energy: -13.741 flat angles C4'-P-C4' energy: -19.964 flat angles P-C4'-P energy: -9.627 tors. eta vs tors. theta energy: -27.026 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: 8 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -269.671774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.671774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.735649 (E_RNA) where: Base-Base interactions energy: -191.813 where: short stacking energy: -77.788 Base-Backbone interact. energy: -0.156 local terms energy: -77.766620 where: bonds (distance) C4'-P energy: -18.387 bonds (distance) P-C4' energy: -9.908 flat angles C4'-P-C4' energy: -15.648 flat angles P-C4'-P energy: -12.306 tors. eta vs tors. theta energy: -21.517 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -267.302063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.302063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.481641 (E_RNA) where: Base-Base interactions energy: -180.037 where: short stacking energy: -78.081 Base-Backbone interact. energy: -0.223 local terms energy: -87.220871 where: bonds (distance) C4'-P energy: -11.241 bonds (distance) P-C4' energy: -19.711 flat angles C4'-P-C4' energy: -18.421 flat angles P-C4'-P energy: -11.885 tors. eta vs tors. theta energy: -25.964 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: 10 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -262.617227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.617227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.694501 (E_RNA) where: Base-Base interactions energy: -183.735 where: short stacking energy: -76.709 Base-Backbone interact. energy: -0.607 local terms energy: -78.352277 where: bonds (distance) C4'-P energy: -15.184 bonds (distance) P-C4' energy: -18.193 flat angles C4'-P-C4' energy: -13.095 flat angles P-C4'-P energy: -9.374 tors. eta vs tors. theta energy: -22.507 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: 10, replica: 4 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -230.388945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.388945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.448584 (E_RNA) where: Base-Base interactions energy: -156.512 where: short stacking energy: -62.850 Base-Backbone interact. energy: 0.485 local terms energy: -75.421271 where: bonds (distance) C4'-P energy: -18.903 bonds (distance) P-C4' energy: -12.843 flat angles C4'-P-C4' energy: -15.401 flat angles P-C4'-P energy: -12.517 tors. eta vs tors. theta energy: -15.757 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -301.925233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.925233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.954378 (E_RNA) where: Base-Base interactions energy: -210.913 where: short stacking energy: -86.592 Base-Backbone interact. energy: 2.315 local terms energy: -93.355822 where: bonds (distance) C4'-P energy: -19.885 bonds (distance) P-C4' energy: -12.140 flat angles C4'-P-C4' energy: -18.396 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: -27.211 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: 2 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -297.761140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.761140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.037425 (E_RNA) where: Base-Base interactions energy: -200.084 where: short stacking energy: -87.656 Base-Backbone interact. energy: -0.240 local terms energy: -97.714080 where: bonds (distance) C4'-P energy: -17.729 bonds (distance) P-C4' energy: -17.647 flat angles C4'-P-C4' energy: -20.145 flat angles P-C4'-P energy: -13.667 tors. eta vs tors. theta energy: -28.526 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -293.252708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.252708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.442078 (E_RNA) where: Base-Base interactions energy: -201.357 where: short stacking energy: -86.142 Base-Backbone interact. energy: -0.002 local terms energy: -92.082615 where: bonds (distance) C4'-P energy: -17.569 bonds (distance) P-C4' energy: -20.766 flat angles C4'-P-C4' energy: -19.466 flat angles P-C4'-P energy: -8.931 tors. eta vs tors. theta energy: -25.350 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: 6 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -289.518471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.518471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.890054 (E_RNA) where: Base-Base interactions energy: -201.054 where: short stacking energy: -91.411 Base-Backbone interact. energy: -0.084 local terms energy: -88.752078 where: bonds (distance) C4'-P energy: -15.169 bonds (distance) P-C4' energy: -14.318 flat angles C4'-P-C4' energy: -19.863 flat angles P-C4'-P energy: -11.965 tors. eta vs tors. theta energy: -27.437 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -284.941189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.941189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.997088 (E_RNA) where: Base-Base interactions energy: -196.137 where: short stacking energy: -81.993 Base-Backbone interact. energy: -0.040 local terms energy: -88.820083 where: bonds (distance) C4'-P energy: -17.294 bonds (distance) P-C4' energy: -18.398 flat angles C4'-P-C4' energy: -17.926 flat angles P-C4'-P energy: -8.163 tors. eta vs tors. theta energy: -27.040 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: 6, replica: 3 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -281.794050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.794050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.014479 (E_RNA) where: Base-Base interactions energy: -189.250 where: short stacking energy: -81.759 Base-Backbone interact. energy: -0.728 local terms energy: -92.036620 where: bonds (distance) C4'-P energy: -18.131 bonds (distance) P-C4' energy: -16.822 flat angles C4'-P-C4' energy: -19.418 flat angles P-C4'-P energy: -9.577 tors. eta vs tors. theta energy: -28.089 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -268.173216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.173216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.344239 (E_RNA) where: Base-Base interactions energy: -196.234 where: short stacking energy: -75.701 Base-Backbone interact. energy: -0.074 local terms energy: -72.036285 where: bonds (distance) C4'-P energy: -13.870 bonds (distance) P-C4' energy: -12.282 flat angles C4'-P-C4' energy: -11.799 flat angles P-C4'-P energy: -11.306 tors. eta vs tors. theta energy: -22.779 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -274.207306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.207306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.327655 (E_RNA) where: Base-Base interactions energy: -193.651 where: short stacking energy: -87.948 Base-Backbone interact. energy: -0.001 local terms energy: -80.675346 where: bonds (distance) C4'-P energy: -11.952 bonds (distance) P-C4' energy: -9.970 flat angles C4'-P-C4' energy: -20.114 flat angles P-C4'-P energy: -11.771 tors. eta vs tors. theta energy: -26.868 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: 9, replica: 4 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -269.454180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.454180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.641884 (E_RNA) where: Base-Base interactions energy: -190.175 where: short stacking energy: -79.600 Base-Backbone interact. energy: -0.054 local terms energy: -79.413077 where: bonds (distance) C4'-P energy: -12.481 bonds (distance) P-C4' energy: -19.535 flat angles C4'-P-C4' energy: -13.770 flat angles P-C4'-P energy: -7.323 tors. eta vs tors. theta energy: -26.305 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: 264 Temperature: 1.350000 Total energy: -267.079074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.079074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.126127 (E_RNA) where: Base-Base interactions energy: -189.405 where: short stacking energy: -77.195 Base-Backbone interact. energy: -0.034 local terms energy: -77.687262 where: bonds (distance) C4'-P energy: -17.885 bonds (distance) P-C4' energy: -11.080 flat angles C4'-P-C4' energy: -17.012 flat angles P-C4'-P energy: -11.445 tors. eta vs tors. theta energy: -20.265 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -294.875067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.875067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.995156 (E_RNA) where: Base-Base interactions energy: -206.239 where: short stacking energy: -87.631 Base-Backbone interact. energy: 1.264 local terms energy: -90.020709 where: bonds (distance) C4'-P energy: -12.698 bonds (distance) P-C4' energy: -16.952 flat angles C4'-P-C4' energy: -16.493 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -25.912 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: 5 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -301.986940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.986940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.091871 (E_RNA) where: Base-Base interactions energy: -209.110 where: short stacking energy: -91.617 Base-Backbone interact. energy: -0.001 local terms energy: -92.980411 where: bonds (distance) C4'-P energy: -16.506 bonds (distance) P-C4' energy: -16.706 flat angles C4'-P-C4' energy: -22.015 flat angles P-C4'-P energy: -9.683 tors. eta vs tors. theta energy: -28.070 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: 2 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -294.044055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.044055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.356037 (E_RNA) where: Base-Base interactions energy: -201.546 where: short stacking energy: -86.233 Base-Backbone interact. energy: -0.002 local terms energy: -92.808383 where: bonds (distance) C4'-P energy: -17.541 bonds (distance) P-C4' energy: -19.311 flat angles C4'-P-C4' energy: -15.523 flat angles P-C4'-P energy: -12.664 tors. eta vs tors. theta energy: -27.769 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: 7 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -281.509239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.509239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.533850 (E_RNA) where: Base-Base interactions energy: -194.703 where: short stacking energy: -83.788 Base-Backbone interact. energy: -0.056 local terms energy: -86.775034 where: bonds (distance) C4'-P energy: -15.353 bonds (distance) P-C4' energy: -18.355 flat angles C4'-P-C4' energy: -15.980 flat angles P-C4'-P energy: -10.464 tors. eta vs tors. theta energy: -26.623 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: 5, replica: 6 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -284.252648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.252648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.391183 (E_RNA) where: Base-Base interactions energy: -199.591 where: short stacking energy: -85.492 Base-Backbone interact. energy: -0.089 local terms energy: -84.711192 where: bonds (distance) C4'-P energy: -17.136 bonds (distance) P-C4' energy: -11.130 flat angles C4'-P-C4' energy: -19.639 flat angles P-C4'-P energy: -12.406 tors. eta vs tors. theta energy: -24.400 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -277.236040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.236040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.546826 (E_RNA) where: Base-Base interactions energy: -190.676 where: short stacking energy: -82.900 Base-Backbone interact. energy: -0.382 local terms energy: -86.488620 where: bonds (distance) C4'-P energy: -20.634 bonds (distance) P-C4' energy: -15.754 flat angles C4'-P-C4' energy: -17.335 flat angles P-C4'-P energy: -7.771 tors. eta vs tors. theta energy: -24.994 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: 3 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -282.672370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.672370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.160342 (E_RNA) where: Base-Base interactions energy: -193.757 where: short stacking energy: -82.608 Base-Backbone interact. energy: 0.795 local terms energy: -90.198591 where: bonds (distance) C4'-P energy: -12.942 bonds (distance) P-C4' energy: -19.288 flat angles C4'-P-C4' energy: -16.417 flat angles P-C4'-P energy: -14.136 tors. eta vs tors. theta energy: -27.416 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -274.197474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.197474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.913748 (E_RNA) where: Base-Base interactions energy: -190.465 where: short stacking energy: -88.045 Base-Backbone interact. energy: -0.101 local terms energy: -84.347862 where: bonds (distance) C4'-P energy: -18.590 bonds (distance) P-C4' energy: -11.848 flat angles C4'-P-C4' energy: -18.775 flat angles P-C4'-P energy: -9.377 tors. eta vs tors. theta energy: -25.757 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -270.157222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.157222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.418797 (E_RNA) where: Base-Base interactions energy: -189.218 where: short stacking energy: -78.442 Base-Backbone interact. energy: -0.116 local terms energy: -81.084419 where: bonds (distance) C4'-P energy: -12.433 bonds (distance) P-C4' energy: -15.705 flat angles C4'-P-C4' energy: -16.156 flat angles P-C4'-P energy: -10.427 tors. eta vs tors. theta energy: -26.363 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -249.911061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.911061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.287194 (E_RNA) where: Base-Base interactions energy: -169.140 where: short stacking energy: -73.127 Base-Backbone interact. energy: -0.027 local terms energy: -81.120889 where: bonds (distance) C4'-P energy: -15.199 bonds (distance) P-C4' energy: -16.235 flat angles C4'-P-C4' energy: -15.631 flat angles P-C4'-P energy: -12.282 tors. eta vs tors. theta energy: -21.774 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: 1, replica: 5 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -304.837021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.837021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.842522 (E_RNA) where: Base-Base interactions energy: -206.452 where: short stacking energy: -88.035 Base-Backbone interact. energy: -0.454 local terms energy: -97.936407 where: bonds (distance) C4'-P energy: -16.845 bonds (distance) P-C4' energy: -18.076 flat angles C4'-P-C4' energy: -19.892 flat angles P-C4'-P energy: -13.738 tors. eta vs tors. theta energy: -29.386 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -292.813815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.813815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.936284 (E_RNA) where: Base-Base interactions energy: -196.727 where: short stacking energy: -80.556 Base-Backbone interact. energy: 2.352 local terms energy: -98.561145 where: bonds (distance) C4'-P energy: -19.898 bonds (distance) P-C4' energy: -18.126 flat angles C4'-P-C4' energy: -19.285 flat angles P-C4'-P energy: -15.041 tors. eta vs tors. theta energy: -26.211 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -291.274831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.274831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.509028 (E_RNA) where: Base-Base interactions energy: -198.432 where: short stacking energy: -84.449 Base-Backbone interact. energy: -0.496 local terms energy: -92.581237 where: bonds (distance) C4'-P energy: -17.303 bonds (distance) P-C4' energy: -18.891 flat angles C4'-P-C4' energy: -19.705 flat angles P-C4'-P energy: -10.061 tors. eta vs tors. theta energy: -26.622 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -287.581674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.581674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.721369 (E_RNA) where: Base-Base interactions energy: -193.888 where: short stacking energy: -78.339 Base-Backbone interact. energy: -0.123 local terms energy: -93.710300 where: bonds (distance) C4'-P energy: -17.891 bonds (distance) P-C4' energy: -15.161 flat angles C4'-P-C4' energy: -20.213 flat angles P-C4'-P energy: -11.990 tors. eta vs tors. theta energy: -28.456 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: 266 Temperature: 1.100000 Total energy: -286.412412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.412412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.591118 (E_RNA) where: Base-Base interactions energy: -197.511 where: short stacking energy: -85.156 Base-Backbone interact. energy: -0.166 local terms energy: -88.914369 where: bonds (distance) C4'-P energy: -14.040 bonds (distance) P-C4' energy: -15.799 flat angles C4'-P-C4' energy: -19.955 flat angles P-C4'-P energy: -12.600 tors. eta vs tors. theta energy: -26.521 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -279.878227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.878227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.070073 (E_RNA) where: Base-Base interactions energy: -194.382 where: short stacking energy: -85.086 Base-Backbone interact. energy: -0.144 local terms energy: -85.544881 where: bonds (distance) C4'-P energy: -14.559 bonds (distance) P-C4' energy: -15.869 flat angles C4'-P-C4' energy: -18.130 flat angles P-C4'-P energy: -10.002 tors. eta vs tors. theta energy: -26.986 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: 4 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -278.122093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.122093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.162166 (E_RNA) where: Base-Base interactions energy: -183.030 where: short stacking energy: -78.929 Base-Backbone interact. energy: -0.396 local terms energy: -94.736502 where: bonds (distance) C4'-P energy: -17.215 bonds (distance) P-C4' energy: -19.239 flat angles C4'-P-C4' energy: -19.902 flat angles P-C4'-P energy: -11.889 tors. eta vs tors. theta energy: -26.492 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: 8, replica: 3 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -271.366602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.366602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.652352 (E_RNA) where: Base-Base interactions energy: -190.121 where: short stacking energy: -74.397 Base-Backbone interact. energy: -0.137 local terms energy: -81.394155 where: bonds (distance) C4'-P energy: -8.128 bonds (distance) P-C4' energy: -21.482 flat angles C4'-P-C4' energy: -18.526 flat angles P-C4'-P energy: -7.984 tors. eta vs tors. theta energy: -25.274 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -269.103272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.103272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.279082 (E_RNA) where: Base-Base interactions energy: -185.183 where: short stacking energy: -75.680 Base-Backbone interact. energy: 1.031 local terms energy: -85.126522 where: bonds (distance) C4'-P energy: -11.629 bonds (distance) P-C4' energy: -13.204 flat angles C4'-P-C4' energy: -19.264 flat angles P-C4'-P energy: -13.843 tors. eta vs tors. theta energy: -27.186 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -265.951129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.951129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.700250 (E_RNA) where: Base-Base interactions energy: -185.827 where: short stacking energy: -75.427 Base-Backbone interact. energy: -0.034 local terms energy: -80.839640 where: bonds (distance) C4'-P energy: -10.706 bonds (distance) P-C4' energy: -15.848 flat angles C4'-P-C4' energy: -17.483 flat angles P-C4'-P energy: -10.549 tors. eta vs tors. theta energy: -26.254 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -304.037486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.037486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.144854 (E_RNA) where: Base-Base interactions energy: -213.405 where: short stacking energy: -95.673 Base-Backbone interact. energy: -0.001 local terms energy: -90.739602 where: bonds (distance) C4'-P energy: -16.921 bonds (distance) P-C4' energy: -15.623 flat angles C4'-P-C4' energy: -20.104 flat angles P-C4'-P energy: -11.405 tors. eta vs tors. theta energy: -26.687 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: 7 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -297.135849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.135849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.441170 (E_RNA) where: Base-Base interactions energy: -202.415 where: short stacking energy: -84.332 Base-Backbone interact. energy: -0.250 local terms energy: -94.776809 where: bonds (distance) C4'-P energy: -17.257 bonds (distance) P-C4' energy: -15.642 flat angles C4'-P-C4' energy: -20.852 flat angles P-C4'-P energy: -14.778 tors. eta vs tors. theta energy: -26.247 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -306.635772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.635772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.652075 (E_RNA) where: Base-Base interactions energy: -212.202 where: short stacking energy: -93.672 Base-Backbone interact. energy: 1.307 local terms energy: -95.757033 where: bonds (distance) C4'-P energy: -20.159 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -20.896 flat angles P-C4'-P energy: -11.846 tors. eta vs tors. theta energy: -23.604 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: 4, replica: 1 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -287.425326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.425326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.439883 (E_RNA) where: Base-Base interactions energy: -198.690 where: short stacking energy: -82.330 Base-Backbone interact. energy: -0.378 local terms energy: -88.371946 where: bonds (distance) C4'-P energy: -14.604 bonds (distance) P-C4' energy: -17.751 flat angles C4'-P-C4' energy: -16.248 flat angles P-C4'-P energy: -13.705 tors. eta vs tors. theta energy: -26.064 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -293.811037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.811037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.132732 (E_RNA) where: Base-Base interactions energy: -201.961 where: short stacking energy: -81.804 Base-Backbone interact. energy: -0.100 local terms energy: -92.071897 where: bonds (distance) C4'-P energy: -16.838 bonds (distance) P-C4' energy: -17.999 flat angles C4'-P-C4' energy: -19.528 flat angles P-C4'-P energy: -15.196 tors. eta vs tors. theta energy: -22.511 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -280.861191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.861191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.913844 (E_RNA) where: Base-Base interactions energy: -199.876 where: short stacking energy: -82.633 Base-Backbone interact. energy: -0.008 local terms energy: -81.029747 where: bonds (distance) C4'-P energy: -13.289 bonds (distance) P-C4' energy: -15.089 flat angles C4'-P-C4' energy: -17.496 flat angles P-C4'-P energy: -10.020 tors. eta vs tors. theta energy: -25.136 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -278.985651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.985651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.180756 (E_RNA) where: Base-Base interactions energy: -197.007 where: short stacking energy: -78.929 Base-Backbone interact. energy: -0.051 local terms energy: -82.122877 where: bonds (distance) C4'-P energy: -16.925 bonds (distance) P-C4' energy: -15.102 flat angles C4'-P-C4' energy: -16.076 flat angles P-C4'-P energy: -10.088 tors. eta vs tors. theta energy: -23.933 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: 10 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -275.245485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.245485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.480717 (E_RNA) where: Base-Base interactions energy: -187.609 where: short stacking energy: -80.436 Base-Backbone interact. energy: -0.081 local terms energy: -87.791316 where: bonds (distance) C4'-P energy: -18.102 bonds (distance) P-C4' energy: -18.695 flat angles C4'-P-C4' energy: -16.774 flat angles P-C4'-P energy: -9.839 tors. eta vs tors. theta energy: -24.382 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: 3 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -275.191952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.191952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.293666 (E_RNA) where: Base-Base interactions energy: -190.746 where: short stacking energy: -81.744 Base-Backbone interact. energy: -0.276 local terms energy: -84.272417 where: bonds (distance) C4'-P energy: -15.053 bonds (distance) P-C4' energy: -18.257 flat angles C4'-P-C4' energy: -18.085 flat angles P-C4'-P energy: -6.190 tors. eta vs tors. theta energy: -26.688 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -267.416006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.416006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.670238 (E_RNA) where: Base-Base interactions energy: -192.446 where: short stacking energy: -82.207 Base-Backbone interact. energy: -0.002 local terms energy: -75.221459 where: bonds (distance) C4'-P energy: -14.601 bonds (distance) P-C4' energy: -11.685 flat angles C4'-P-C4' energy: -10.879 flat angles P-C4'-P energy: -13.149 tors. eta vs tors. theta energy: -24.907 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: 1, replica: 5 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -302.003081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.003081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.145791 (E_RNA) where: Base-Base interactions energy: -207.061 where: short stacking energy: -88.803 Base-Backbone interact. energy: -0.204 local terms energy: -94.880238 where: bonds (distance) C4'-P energy: -19.794 bonds (distance) P-C4' energy: -17.784 flat angles C4'-P-C4' energy: -18.998 flat angles P-C4'-P energy: -14.549 tors. eta vs tors. theta energy: -23.756 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: 268 Temperature: 0.950000 Total energy: -295.923291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.923291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.007589 (E_RNA) where: Base-Base interactions energy: -199.526 where: short stacking energy: -91.687 Base-Backbone interact. energy: -0.758 local terms energy: -95.724398 where: bonds (distance) C4'-P energy: -20.051 bonds (distance) P-C4' energy: -16.056 flat angles C4'-P-C4' energy: -20.015 flat angles P-C4'-P energy: -12.164 tors. eta vs tors. theta energy: -27.438 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: 1 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -294.959660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.959660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.086371 (E_RNA) where: Base-Base interactions energy: -204.446 where: short stacking energy: -89.602 Base-Backbone interact. energy: -0.165 local terms energy: -90.475489 where: bonds (distance) C4'-P energy: -17.505 bonds (distance) P-C4' energy: -19.147 flat angles C4'-P-C4' energy: -18.182 flat angles P-C4'-P energy: -11.096 tors. eta vs tors. theta energy: -24.546 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -294.638010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.638010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.874725 (E_RNA) where: Base-Base interactions energy: -204.396 where: short stacking energy: -88.169 Base-Backbone interact. energy: 1.389 local terms energy: -91.868167 where: bonds (distance) C4'-P energy: -15.768 bonds (distance) P-C4' energy: -18.992 flat angles C4'-P-C4' energy: -20.757 flat angles P-C4'-P energy: -11.897 tors. eta vs tors. theta energy: -24.454 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: 4 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -279.311489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.311489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.381068 (E_RNA) where: Base-Base interactions energy: -188.680 where: short stacking energy: -77.872 Base-Backbone interact. energy: -0.004 local terms energy: -90.696620 where: bonds (distance) C4'-P energy: -18.154 bonds (distance) P-C4' energy: -16.946 flat angles C4'-P-C4' energy: -19.791 flat angles P-C4'-P energy: -11.214 tors. eta vs tors. theta energy: -24.591 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -285.428643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.428643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.700099 (E_RNA) where: Base-Base interactions energy: -195.028 where: short stacking energy: -90.148 Base-Backbone interact. energy: -0.105 local terms energy: -90.567194 where: bonds (distance) C4'-P energy: -16.147 bonds (distance) P-C4' energy: -19.646 flat angles C4'-P-C4' energy: -16.811 flat angles P-C4'-P energy: -11.980 tors. eta vs tors. theta energy: -25.983 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -284.567318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.567318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.801782 (E_RNA) where: Base-Base interactions energy: -197.878 where: short stacking energy: -85.956 Base-Backbone interact. energy: -0.045 local terms energy: -86.878183 where: bonds (distance) C4'-P energy: -17.409 bonds (distance) P-C4' energy: -17.406 flat angles C4'-P-C4' energy: -18.976 flat angles P-C4'-P energy: -6.147 tors. eta vs tors. theta energy: -26.940 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -274.848927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.848927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.013059 (E_RNA) where: Base-Base interactions energy: -196.204 where: short stacking energy: -82.344 Base-Backbone interact. energy: 0.737 local terms energy: -79.546436 where: bonds (distance) C4'-P energy: -13.629 bonds (distance) P-C4' energy: -10.741 flat angles C4'-P-C4' energy: -15.887 flat angles P-C4'-P energy: -15.405 tors. eta vs tors. theta energy: -23.884 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: 8 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -269.161107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.161107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.909355 (E_RNA) where: Base-Base interactions energy: -187.460 where: short stacking energy: -80.751 Base-Backbone interact. energy: -0.014 local terms energy: -82.435177 where: bonds (distance) C4'-P energy: -12.872 bonds (distance) P-C4' energy: -17.634 flat angles C4'-P-C4' energy: -17.108 flat angles P-C4'-P energy: -8.933 tors. eta vs tors. theta energy: -25.889 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: 10, replica: 3 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -270.428742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.428742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.987645 (E_RNA) where: Base-Base interactions energy: -183.103 where: short stacking energy: -81.235 Base-Backbone interact. energy: -0.122 local terms energy: -87.762872 where: bonds (distance) C4'-P energy: -13.766 bonds (distance) P-C4' energy: -17.318 flat angles C4'-P-C4' energy: -18.189 flat angles P-C4'-P energy: -10.839 tors. eta vs tors. theta energy: -27.651 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: 1, replica: 5 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -301.905995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.905995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.017609 (E_RNA) where: Base-Base interactions energy: -208.444 where: short stacking energy: -89.854 Base-Backbone interact. energy: -0.000 local terms energy: -93.572799 where: bonds (distance) C4'-P energy: -12.056 bonds (distance) P-C4' energy: -20.023 flat angles C4'-P-C4' energy: -22.016 flat angles P-C4'-P energy: -12.624 tors. eta vs tors. theta energy: -26.854 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: 269 Temperature: 0.950000 Total energy: -293.604537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.604537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.756843 (E_RNA) where: Base-Base interactions energy: -199.422 where: short stacking energy: -86.978 Base-Backbone interact. energy: -0.095 local terms energy: -94.239947 where: bonds (distance) C4'-P energy: -19.686 bonds (distance) P-C4' energy: -17.577 flat angles C4'-P-C4' energy: -17.965 flat angles P-C4'-P energy: -12.218 tors. eta vs tors. theta energy: -26.794 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: 7 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -292.022238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.022238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.136272 (E_RNA) where: Base-Base interactions energy: -200.501 where: short stacking energy: -86.531 Base-Backbone interact. energy: -0.001 local terms energy: -91.634736 where: bonds (distance) C4'-P energy: -14.590 bonds (distance) P-C4' energy: -18.058 flat angles C4'-P-C4' energy: -19.464 flat angles P-C4'-P energy: -15.373 tors. eta vs tors. theta energy: -24.150 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -280.647749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.647749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.916500 (E_RNA) where: Base-Base interactions energy: -191.788 where: short stacking energy: -80.197 Base-Backbone interact. energy: 1.098 local terms energy: -90.226728 where: bonds (distance) C4'-P energy: -18.311 bonds (distance) P-C4' energy: -14.632 flat angles C4'-P-C4' energy: -18.253 flat angles P-C4'-P energy: -12.934 tors. eta vs tors. theta energy: -26.097 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -283.886322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.886322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.335677 (E_RNA) where: Base-Base interactions energy: -193.296 where: short stacking energy: -87.777 Base-Backbone interact. energy: -0.599 local terms energy: -90.440616 where: bonds (distance) C4'-P energy: -13.804 bonds (distance) P-C4' energy: -20.150 flat angles C4'-P-C4' energy: -19.744 flat angles P-C4'-P energy: -9.538 tors. eta vs tors. theta energy: -27.204 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -283.610691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.610691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.777711 (E_RNA) where: Base-Base interactions energy: -196.710 where: short stacking energy: -90.356 Base-Backbone interact. energy: -0.289 local terms energy: -86.778368 where: bonds (distance) C4'-P energy: -17.800 bonds (distance) P-C4' energy: -15.528 flat angles C4'-P-C4' energy: -17.621 flat angles P-C4'-P energy: -8.388 tors. eta vs tors. theta energy: -27.441 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -273.321635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.321635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.459533 (E_RNA) where: Base-Base interactions energy: -192.561 where: short stacking energy: -81.710 Base-Backbone interact. energy: -0.012 local terms energy: -80.886538 where: bonds (distance) C4'-P energy: -13.682 bonds (distance) P-C4' energy: -16.187 flat angles C4'-P-C4' energy: -15.939 flat angles P-C4'-P energy: -11.542 tors. eta vs tors. theta energy: -23.538 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -272.448165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.448165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.664800 (E_RNA) where: Base-Base interactions energy: -190.674 where: short stacking energy: -85.715 Base-Backbone interact. energy: -0.163 local terms energy: -81.828240 where: bonds (distance) C4'-P energy: -11.050 bonds (distance) P-C4' energy: -18.419 flat angles C4'-P-C4' energy: -16.398 flat angles P-C4'-P energy: -7.042 tors. eta vs tors. theta energy: -28.919 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: 6 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -267.713095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.713095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.937297 (E_RNA) where: Base-Base interactions energy: -176.399 where: short stacking energy: -82.616 Base-Backbone interact. energy: -0.468 local terms energy: -91.069667 where: bonds (distance) C4'-P energy: -16.603 bonds (distance) P-C4' energy: -18.797 flat angles C4'-P-C4' energy: -17.508 flat angles P-C4'-P energy: -11.294 tors. eta vs tors. theta energy: -26.868 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -245.383436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.383436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.836146 (E_RNA) where: Base-Base interactions energy: -170.215 where: short stacking energy: -70.807 Base-Backbone interact. energy: 0.342 local terms energy: -75.964028 where: bonds (distance) C4'-P energy: -10.206 bonds (distance) P-C4' energy: -12.333 flat angles C4'-P-C4' energy: -17.196 flat angles P-C4'-P energy: -13.256 tors. eta vs tors. theta energy: -22.974 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -299.701140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.701140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.835215 (E_RNA) where: Base-Base interactions energy: -204.951 where: short stacking energy: -88.879 Base-Backbone interact. energy: -0.067 local terms energy: -94.817275 where: bonds (distance) C4'-P energy: -16.790 bonds (distance) P-C4' energy: -20.021 flat angles C4'-P-C4' energy: -20.922 flat angles P-C4'-P energy: -10.397 tors. eta vs tors. theta energy: -26.688 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -302.338877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.338877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.488188 (E_RNA) where: Base-Base interactions energy: -207.543 where: short stacking energy: -88.334 Base-Backbone interact. energy: -0.018 local terms energy: -94.927551 where: bonds (distance) C4'-P energy: -20.278 bonds (distance) P-C4' energy: -19.150 flat angles C4'-P-C4' energy: -18.226 flat angles P-C4'-P energy: -13.248 tors. eta vs tors. theta energy: -24.026 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -290.522540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.522540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.181556 (E_RNA) where: Base-Base interactions energy: -197.977 where: short stacking energy: -83.194 Base-Backbone interact. energy: 0.983 local terms energy: -94.186713 where: bonds (distance) C4'-P energy: -16.929 bonds (distance) P-C4' energy: -18.266 flat angles C4'-P-C4' energy: -21.128 flat angles P-C4'-P energy: -12.915 tors. eta vs tors. theta energy: -24.949 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: 7 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -290.589945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.589945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.777303 (E_RNA) where: Base-Base interactions energy: -196.151 where: short stacking energy: -79.617 Base-Backbone interact. energy: 0.772 local terms energy: -95.398285 where: bonds (distance) C4'-P energy: -16.109 bonds (distance) P-C4' energy: -18.298 flat angles C4'-P-C4' energy: -20.166 flat angles P-C4'-P energy: -14.443 tors. eta vs tors. theta energy: -26.381 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -287.991643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.991643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.200718 (E_RNA) where: Base-Base interactions energy: -195.084 where: short stacking energy: -88.324 Base-Backbone interact. energy: -0.008 local terms energy: -93.108787 where: bonds (distance) C4'-P energy: -18.203 bonds (distance) P-C4' energy: -18.343 flat angles C4'-P-C4' energy: -20.184 flat angles P-C4'-P energy: -8.256 tors. eta vs tors. theta energy: -28.123 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: 10 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -279.411605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.411605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.571064 (E_RNA) where: Base-Base interactions energy: -193.248 where: short stacking energy: -80.332 Base-Backbone interact. energy: -0.085 local terms energy: -86.238700 where: bonds (distance) C4'-P energy: -15.261 bonds (distance) P-C4' energy: -17.453 flat angles C4'-P-C4' energy: -17.615 flat angles P-C4'-P energy: -13.604 tors. eta vs tors. theta energy: -22.306 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: 8 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -279.190022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.190022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.420435 (E_RNA) where: Base-Base interactions energy: -185.330 where: short stacking energy: -85.537 Base-Backbone interact. energy: -0.143 local terms energy: -93.948203 where: bonds (distance) C4'-P energy: -18.212 bonds (distance) P-C4' energy: -19.232 flat angles C4'-P-C4' energy: -22.080 flat angles P-C4'-P energy: -8.293 tors. eta vs tors. theta energy: -26.131 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: 2 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -277.876963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.876963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.045568 (E_RNA) where: Base-Base interactions energy: -190.686 where: short stacking energy: -82.063 Base-Backbone interact. energy: -0.156 local terms energy: -87.203114 where: bonds (distance) C4'-P energy: -16.370 bonds (distance) P-C4' energy: -12.152 flat angles C4'-P-C4' energy: -17.885 flat angles P-C4'-P energy: -14.330 tors. eta vs tors. theta energy: -26.466 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -265.500893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.500893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.574295 (E_RNA) where: Base-Base interactions energy: -187.059 where: short stacking energy: -83.163 Base-Backbone interact. energy: -0.002 local terms energy: -78.512851 where: bonds (distance) C4'-P energy: -12.552 bonds (distance) P-C4' energy: -16.083 flat angles C4'-P-C4' energy: -15.305 flat angles P-C4'-P energy: -10.562 tors. eta vs tors. theta energy: -24.011 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: 10, replica: 3 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -221.668878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.668878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.922951 (E_RNA) where: Base-Base interactions energy: -148.643 where: short stacking energy: -54.734 Base-Backbone interact. energy: -0.258 local terms energy: -73.021691 where: bonds (distance) C4'-P energy: -15.416 bonds (distance) P-C4' energy: -18.097 flat angles C4'-P-C4' energy: -15.938 flat angles P-C4'-P energy: -7.976 tors. eta vs tors. theta energy: -15.595 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: 1, replica: 1 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -297.100253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.100253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.215223 (E_RNA) where: Base-Base interactions energy: -201.090 where: short stacking energy: -81.249 Base-Backbone interact. energy: -0.495 local terms energy: -95.630165 where: bonds (distance) C4'-P energy: -19.286 bonds (distance) P-C4' energy: -18.409 flat angles C4'-P-C4' energy: -17.406 flat angles P-C4'-P energy: -14.074 tors. eta vs tors. theta energy: -26.455 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: 5 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -295.494440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.494440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.682771 (E_RNA) where: Base-Base interactions energy: -201.557 where: short stacking energy: -85.963 Base-Backbone interact. energy: -0.465 local terms energy: -93.660045 where: bonds (distance) C4'-P energy: -12.516 bonds (distance) P-C4' energy: -19.003 flat angles C4'-P-C4' energy: -17.948 flat angles P-C4'-P energy: -16.364 tors. eta vs tors. theta energy: -27.829 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -295.653969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.653969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.817967 (E_RNA) where: Base-Base interactions energy: -205.045 where: short stacking energy: -90.070 Base-Backbone interact. energy: 1.346 local terms energy: -92.118733 where: bonds (distance) C4'-P energy: -19.222 bonds (distance) P-C4' energy: -17.318 flat angles C4'-P-C4' energy: -19.092 flat angles P-C4'-P energy: -12.445 tors. eta vs tors. theta energy: -24.041 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -292.976331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.976331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.401570 (E_RNA) where: Base-Base interactions energy: -202.779 where: short stacking energy: -89.788 Base-Backbone interact. energy: -0.032 local terms energy: -90.590600 where: bonds (distance) C4'-P energy: -16.888 bonds (distance) P-C4' energy: -16.245 flat angles C4'-P-C4' energy: -18.256 flat angles P-C4'-P energy: -13.800 tors. eta vs tors. theta energy: -25.402 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: 5, replica: 7 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -289.326749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.326749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.442694 (E_RNA) where: Base-Base interactions energy: -201.301 where: short stacking energy: -88.611 Base-Backbone interact. energy: -0.007 local terms energy: -88.134450 where: bonds (distance) C4'-P energy: -15.488 bonds (distance) P-C4' energy: -17.606 flat angles C4'-P-C4' energy: -18.354 flat angles P-C4'-P energy: -11.410 tors. eta vs tors. theta energy: -25.278 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: 8 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -278.973137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.973137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.047696 (E_RNA) where: Base-Base interactions energy: -193.430 where: short stacking energy: -82.447 Base-Backbone interact. energy: -0.442 local terms energy: -85.175633 where: bonds (distance) C4'-P energy: -13.894 bonds (distance) P-C4' energy: -21.032 flat angles C4'-P-C4' energy: -17.388 flat angles P-C4'-P energy: -7.658 tors. eta vs tors. theta energy: -25.204 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -270.384786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.384786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.588318 (E_RNA) where: Base-Base interactions energy: -188.811 where: short stacking energy: -81.577 Base-Backbone interact. energy: -0.099 local terms energy: -81.678604 where: bonds (distance) C4'-P energy: -14.188 bonds (distance) P-C4' energy: -16.006 flat angles C4'-P-C4' energy: -16.184 flat angles P-C4'-P energy: -8.424 tors. eta vs tors. theta energy: -26.876 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: 271 Temperature: 1.250000 Total energy: -281.249532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.249532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.337908 (E_RNA) where: Base-Base interactions energy: -192.728 where: short stacking energy: -81.497 Base-Backbone interact. energy: -0.000 local terms energy: -88.609180 where: bonds (distance) C4'-P energy: -15.173 bonds (distance) P-C4' energy: -19.221 flat angles C4'-P-C4' energy: -19.456 flat angles P-C4'-P energy: -9.393 tors. eta vs tors. theta energy: -25.367 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -271.546508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.546508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.692994 (E_RNA) where: Base-Base interactions energy: -189.848 where: short stacking energy: -74.795 Base-Backbone interact. energy: 0.653 local terms energy: -82.498488 where: bonds (distance) C4'-P energy: -12.316 bonds (distance) P-C4' energy: -16.721 flat angles C4'-P-C4' energy: -14.614 flat angles P-C4'-P energy: -13.269 tors. eta vs tors. theta energy: -25.578 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -219.110401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.110401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.459991 (E_RNA) where: Base-Base interactions energy: -146.276 where: short stacking energy: -64.919 Base-Backbone interact. energy: -0.255 local terms energy: -79.928255 where: bonds (distance) C4'-P energy: -16.428 bonds (distance) P-C4' energy: -19.926 flat angles C4'-P-C4' energy: -13.412 flat angles P-C4'-P energy: -10.713 tors. eta vs tors. theta energy: -19.450 Dist. restrs. and SS energy: 7.350 (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: 272 Temperature: 0.900000 Total energy: -303.510086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.510086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.510086 (E_RNA) where: Base-Base interactions energy: -210.944 where: short stacking energy: -85.945 Base-Backbone interact. energy: -0.000 local terms energy: -92.565232 where: bonds (distance) C4'-P energy: -14.693 bonds (distance) P-C4' energy: -18.809 flat angles C4'-P-C4' energy: -19.837 flat angles P-C4'-P energy: -12.914 tors. eta vs tors. theta energy: -26.312 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -290.385903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.385903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.615304 (E_RNA) where: Base-Base interactions energy: -194.299 where: short stacking energy: -83.753 Base-Backbone interact. energy: -0.026 local terms energy: -96.290027 where: bonds (distance) C4'-P energy: -19.725 bonds (distance) P-C4' energy: -20.012 flat angles C4'-P-C4' energy: -18.198 flat angles P-C4'-P energy: -11.189 tors. eta vs tors. theta energy: -27.166 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: 4 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -296.497418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.497418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.663181 (E_RNA) where: Base-Base interactions energy: -203.730 where: short stacking energy: -90.074 Base-Backbone interact. energy: -0.099 local terms energy: -92.834195 where: bonds (distance) C4'-P energy: -17.676 bonds (distance) P-C4' energy: -19.410 flat angles C4'-P-C4' energy: -18.798 flat angles P-C4'-P energy: -9.948 tors. eta vs tors. theta energy: -27.002 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: 9 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -284.667750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.667750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.165433 (E_RNA) where: Base-Base interactions energy: -197.149 where: short stacking energy: -86.477 Base-Backbone interact. energy: 3.677 local terms energy: -91.693318 where: bonds (distance) C4'-P energy: -18.151 bonds (distance) P-C4' energy: -20.834 flat angles C4'-P-C4' energy: -15.845 flat angles P-C4'-P energy: -11.821 tors. eta vs tors. theta energy: -25.042 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: 8 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -284.520608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.520608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.679607 (E_RNA) where: Base-Base interactions energy: -193.177 where: short stacking energy: -83.040 Base-Backbone interact. energy: -0.176 local terms energy: -91.326465 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -16.400 flat angles C4'-P-C4' energy: -20.043 flat angles P-C4'-P energy: -7.052 tors. eta vs tors. theta energy: -26.759 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -283.214149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.214149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.860120 (E_RNA) where: Base-Base interactions energy: -192.582 where: short stacking energy: -84.148 Base-Backbone interact. energy: -0.048 local terms energy: -91.229378 where: bonds (distance) C4'-P energy: -15.422 bonds (distance) P-C4' energy: -14.064 flat angles C4'-P-C4' energy: -20.191 flat angles P-C4'-P energy: -15.896 tors. eta vs tors. theta energy: -25.656 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: 7, replica: 6 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -279.526672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.526672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.757707 (E_RNA) where: Base-Base interactions energy: -196.970 where: short stacking energy: -78.353 Base-Backbone interact. energy: -0.226 local terms energy: -82.561726 where: bonds (distance) C4'-P energy: -16.272 bonds (distance) P-C4' energy: -10.261 flat angles C4'-P-C4' energy: -20.186 flat angles P-C4'-P energy: -12.480 tors. eta vs tors. theta energy: -23.363 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -273.716190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.716190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.749151 (E_RNA) where: Base-Base interactions energy: -197.419 where: short stacking energy: -80.549 Base-Backbone interact. energy: -0.022 local terms energy: -76.308921 where: bonds (distance) C4'-P energy: -13.265 bonds (distance) P-C4' energy: -8.117 flat angles C4'-P-C4' energy: -19.430 flat angles P-C4'-P energy: -13.040 tors. eta vs tors. theta energy: -22.457 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -264.374672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.374672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.569411 (E_RNA) where: Base-Base interactions energy: -183.190 where: short stacking energy: -79.650 Base-Backbone interact. energy: -0.028 local terms energy: -81.351643 where: bonds (distance) C4'-P energy: -18.212 bonds (distance) P-C4' energy: -13.779 flat angles C4'-P-C4' energy: -18.000 flat angles P-C4'-P energy: -7.741 tors. eta vs tors. theta energy: -23.620 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: 10, replica: 3 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -251.076430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.076430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.170391 (E_RNA) where: Base-Base interactions energy: -178.029 where: short stacking energy: -79.427 Base-Backbone interact. energy: -0.005 local terms energy: -73.136344 where: bonds (distance) C4'-P energy: -8.661 bonds (distance) P-C4' energy: -16.760 flat angles C4'-P-C4' energy: -17.523 flat angles P-C4'-P energy: -5.494 tors. eta vs tors. theta energy: -24.699 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -304.521519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.521519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.696669 (E_RNA) where: Base-Base interactions energy: -202.460 where: short stacking energy: -86.728 Base-Backbone interact. energy: -0.000 local terms energy: -102.236427 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -20.514 flat angles C4'-P-C4' energy: -19.997 flat angles P-C4'-P energy: -12.046 tors. eta vs tors. theta energy: -27.829 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -301.693141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.693141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.744327 (E_RNA) where: Base-Base interactions energy: -210.237 where: short stacking energy: -87.241 Base-Backbone interact. energy: -0.001 local terms energy: -91.506193 where: bonds (distance) C4'-P energy: -18.408 bonds (distance) P-C4' energy: -19.291 flat angles C4'-P-C4' energy: -19.410 flat angles P-C4'-P energy: -9.301 tors. eta vs tors. theta energy: -25.097 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -290.172715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.172715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.240944 (E_RNA) where: Base-Base interactions energy: -198.841 where: short stacking energy: -86.951 Base-Backbone interact. energy: 1.138 local terms energy: -92.537049 where: bonds (distance) C4'-P energy: -17.165 bonds (distance) P-C4' energy: -17.756 flat angles C4'-P-C4' energy: -19.984 flat angles P-C4'-P energy: -10.490 tors. eta vs tors. theta energy: -27.142 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -291.877117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.877117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.027365 (E_RNA) where: Base-Base interactions energy: -198.067 where: short stacking energy: -89.903 Base-Backbone interact. energy: -0.153 local terms energy: -93.806893 where: bonds (distance) C4'-P energy: -19.852 bonds (distance) P-C4' energy: -17.409 flat angles C4'-P-C4' energy: -19.434 flat angles P-C4'-P energy: -12.855 tors. eta vs tors. theta energy: -24.257 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: 9 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -290.021791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.021791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.263502 (E_RNA) where: Base-Base interactions energy: -202.303 where: short stacking energy: -89.164 Base-Backbone interact. energy: 1.200 local terms energy: -89.161009 where: bonds (distance) C4'-P energy: -18.050 bonds (distance) P-C4' energy: -13.894 flat angles C4'-P-C4' energy: -18.073 flat angles P-C4'-P energy: -15.464 tors. eta vs tors. theta energy: -23.680 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -274.741364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.741364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.925750 (E_RNA) where: Base-Base interactions energy: -187.052 where: short stacking energy: -73.663 Base-Backbone interact. energy: -0.030 local terms energy: -87.843518 where: bonds (distance) C4'-P energy: -14.777 bonds (distance) P-C4' energy: -14.194 flat angles C4'-P-C4' energy: -17.990 flat angles P-C4'-P energy: -12.409 tors. eta vs tors. theta energy: -28.473 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: 7 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -276.758464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.758464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.998887 (E_RNA) where: Base-Base interactions energy: -190.790 where: short stacking energy: -83.521 Base-Backbone interact. energy: -0.120 local terms energy: -86.088146 where: bonds (distance) C4'-P energy: -16.407 bonds (distance) P-C4' energy: -13.649 flat angles C4'-P-C4' energy: -19.068 flat angles P-C4'-P energy: -9.933 tors. eta vs tors. theta energy: -27.032 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -281.793216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.793216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.180811 (E_RNA) where: Base-Base interactions energy: -199.899 where: short stacking energy: -89.783 Base-Backbone interact. energy: -0.045 local terms energy: -82.237037 where: bonds (distance) C4'-P energy: -12.877 bonds (distance) P-C4' energy: -15.037 flat angles C4'-P-C4' energy: -17.691 flat angles P-C4'-P energy: -11.749 tors. eta vs tors. theta energy: -24.884 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -266.155317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.155317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.239882 (E_RNA) where: Base-Base interactions energy: -194.260 where: short stacking energy: -80.157 Base-Backbone interact. energy: -0.405 local terms energy: -71.575614 where: bonds (distance) C4'-P energy: -6.641 bonds (distance) P-C4' energy: -17.604 flat angles C4'-P-C4' energy: -13.857 flat angles P-C4'-P energy: -9.319 tors. eta vs tors. theta energy: -24.154 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -267.809032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.809032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.010597 (E_RNA) where: Base-Base interactions energy: -184.129 where: short stacking energy: -77.074 Base-Backbone interact. energy: -0.010 local terms energy: -83.871599 where: bonds (distance) C4'-P energy: -18.982 bonds (distance) P-C4' energy: -10.422 flat angles C4'-P-C4' energy: -19.960 flat angles P-C4'-P energy: -9.412 tors. eta vs tors. theta energy: -25.095 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: 1, replica: 4 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -299.827781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.827781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.964508 (E_RNA) where: Base-Base interactions energy: -208.727 where: short stacking energy: -93.043 Base-Backbone interact. energy: -0.700 local terms energy: -90.537515 where: bonds (distance) C4'-P energy: -17.769 bonds (distance) P-C4' energy: -15.606 flat angles C4'-P-C4' energy: -17.872 flat angles P-C4'-P energy: -9.760 tors. eta vs tors. theta energy: -29.530 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -297.364466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.364466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.548416 (E_RNA) where: Base-Base interactions energy: -204.365 where: short stacking energy: -89.439 Base-Backbone interact. energy: -0.016 local terms energy: -93.167763 where: bonds (distance) C4'-P energy: -18.610 bonds (distance) P-C4' energy: -16.617 flat angles C4'-P-C4' energy: -18.657 flat angles P-C4'-P energy: -9.675 tors. eta vs tors. theta energy: -29.609 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: 8 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -296.373474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.373474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.724011 (E_RNA) where: Base-Base interactions energy: -199.996 where: short stacking energy: -87.268 Base-Backbone interact. energy: -0.001 local terms energy: -96.726873 where: bonds (distance) C4'-P energy: -20.324 bonds (distance) P-C4' energy: -16.720 flat angles C4'-P-C4' energy: -20.825 flat angles P-C4'-P energy: -13.551 tors. eta vs tors. theta energy: -25.307 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -287.232366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.232366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.322660 (E_RNA) where: Base-Base interactions energy: -195.607 where: short stacking energy: -84.069 Base-Backbone interact. energy: -0.171 local terms energy: -91.544876 where: bonds (distance) C4'-P energy: -14.669 bonds (distance) P-C4' energy: -17.806 flat angles C4'-P-C4' energy: -20.730 flat angles P-C4'-P energy: -10.654 tors. eta vs tors. theta energy: -27.686 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: 6 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -287.804279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.804279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.977748 (E_RNA) where: Base-Base interactions energy: -205.123 where: short stacking energy: -87.774 Base-Backbone interact. energy: -0.015 local terms energy: -82.840135 where: bonds (distance) C4'-P energy: -11.109 bonds (distance) P-C4' energy: -16.819 flat angles C4'-P-C4' energy: -18.382 flat angles P-C4'-P energy: -8.510 tors. eta vs tors. theta energy: -28.020 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -281.968185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.968185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.222930 (E_RNA) where: Base-Base interactions energy: -194.317 where: short stacking energy: -82.686 Base-Backbone interact. energy: 2.016 local terms energy: -89.921778 where: bonds (distance) C4'-P energy: -12.597 bonds (distance) P-C4' energy: -20.575 flat angles C4'-P-C4' energy: -21.120 flat angles P-C4'-P energy: -11.906 tors. eta vs tors. theta energy: -23.723 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -274.495065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.495065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.517947 (E_RNA) where: Base-Base interactions energy: -186.998 where: short stacking energy: -73.880 Base-Backbone interact. energy: -0.094 local terms energy: -87.426749 where: bonds (distance) C4'-P energy: -19.620 bonds (distance) P-C4' energy: -15.738 flat angles C4'-P-C4' energy: -17.860 flat angles P-C4'-P energy: -8.710 tors. eta vs tors. theta energy: -25.498 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -272.606719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.606719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.696725 (E_RNA) where: Base-Base interactions energy: -195.639 where: short stacking energy: -83.054 Base-Backbone interact. energy: -0.114 local terms energy: -76.944383 where: bonds (distance) C4'-P energy: -14.987 bonds (distance) P-C4' energy: -9.390 flat angles C4'-P-C4' energy: -16.452 flat angles P-C4'-P energy: -10.113 tors. eta vs tors. theta energy: -26.002 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -274.865948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.865948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.967708 (E_RNA) where: Base-Base interactions energy: -195.967 where: short stacking energy: -79.830 Base-Backbone interact. energy: -0.381 local terms energy: -78.620367 where: bonds (distance) C4'-P energy: -14.060 bonds (distance) P-C4' energy: -9.459 flat angles C4'-P-C4' energy: -14.475 flat angles P-C4'-P energy: -15.392 tors. eta vs tors. theta energy: -25.235 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -233.869980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.869980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.821380 (E_RNA) where: Base-Base interactions energy: -157.043 where: short stacking energy: -68.734 Base-Backbone interact. energy: -0.328 local terms energy: -80.450695 where: bonds (distance) C4'-P energy: -17.791 bonds (distance) P-C4' energy: -18.981 flat angles C4'-P-C4' energy: -18.489 flat angles P-C4'-P energy: -5.635 tors. eta vs tors. theta energy: -19.556 Dist. restrs. and SS energy: 3.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -297.539882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.539882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.791680 (E_RNA) where: Base-Base interactions energy: -203.477 where: short stacking energy: -89.743 Base-Backbone interact. energy: -0.212 local terms energy: -94.103202 where: bonds (distance) C4'-P energy: -16.713 bonds (distance) P-C4' energy: -17.391 flat angles C4'-P-C4' energy: -19.810 flat angles P-C4'-P energy: -13.445 tors. eta vs tors. theta energy: -26.743 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: 1 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -296.748228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.748228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.011726 (E_RNA) where: Base-Base interactions energy: -202.110 where: short stacking energy: -87.661 Base-Backbone interact. energy: -0.221 local terms energy: -94.680773 where: bonds (distance) C4'-P energy: -13.720 bonds (distance) P-C4' energy: -19.178 flat angles C4'-P-C4' energy: -20.801 flat angles P-C4'-P energy: -14.371 tors. eta vs tors. theta energy: -26.610 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -293.528419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.528419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.599341 (E_RNA) where: Base-Base interactions energy: -198.903 where: short stacking energy: -84.024 Base-Backbone interact. energy: -0.705 local terms energy: -93.991270 where: bonds (distance) C4'-P energy: -14.957 bonds (distance) P-C4' energy: -17.919 flat angles C4'-P-C4' energy: -21.961 flat angles P-C4'-P energy: -12.664 tors. eta vs tors. theta energy: -26.491 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: 6 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -292.610586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.610586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.691336 (E_RNA) where: Base-Base interactions energy: -204.928 where: short stacking energy: -87.399 Base-Backbone interact. energy: -0.002 local terms energy: -87.761714 where: bonds (distance) C4'-P energy: -14.455 bonds (distance) P-C4' energy: -17.575 flat angles C4'-P-C4' energy: -20.566 flat angles P-C4'-P energy: -8.758 tors. eta vs tors. theta energy: -26.407 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -285.099155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.099155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.502345 (E_RNA) where: Base-Base interactions energy: -204.801 where: short stacking energy: -85.894 Base-Backbone interact. energy: -0.094 local terms energy: -80.606675 where: bonds (distance) C4'-P energy: -16.113 bonds (distance) P-C4' energy: -14.390 flat angles C4'-P-C4' energy: -18.300 flat angles P-C4'-P energy: -6.784 tors. eta vs tors. theta energy: -25.020 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: 9 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -280.005659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.005659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.206265 (E_RNA) where: Base-Base interactions energy: -199.131 where: short stacking energy: -85.020 Base-Backbone interact. energy: 3.824 local terms energy: -84.899039 where: bonds (distance) C4'-P energy: -14.490 bonds (distance) P-C4' energy: -18.695 flat angles C4'-P-C4' energy: -11.609 flat angles P-C4'-P energy: -16.276 tors. eta vs tors. theta energy: -23.829 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -282.949313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.949313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.289104 (E_RNA) where: Base-Base interactions energy: -192.926 where: short stacking energy: -82.219 Base-Backbone interact. energy: -0.055 local terms energy: -90.307777 where: bonds (distance) C4'-P energy: -12.918 bonds (distance) P-C4' energy: -19.213 flat angles C4'-P-C4' energy: -20.930 flat angles P-C4'-P energy: -11.952 tors. eta vs tors. theta energy: -25.295 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -285.152212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.152212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.486430 (E_RNA) where: Base-Base interactions energy: -199.124 where: short stacking energy: -87.726 Base-Backbone interact. energy: -0.616 local terms energy: -85.746920 where: bonds (distance) C4'-P energy: -16.349 bonds (distance) P-C4' energy: -15.533 flat angles C4'-P-C4' energy: -14.506 flat angles P-C4'-P energy: -15.115 tors. eta vs tors. theta energy: -24.244 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -269.112608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.112608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.541351 (E_RNA) where: Base-Base interactions energy: -188.080 where: short stacking energy: -80.302 Base-Backbone interact. energy: -0.027 local terms energy: -81.434134 where: bonds (distance) C4'-P energy: -13.331 bonds (distance) P-C4' energy: -14.933 flat angles C4'-P-C4' energy: -15.115 flat angles P-C4'-P energy: -12.361 tors. eta vs tors. theta energy: -25.694 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: 3 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -257.149719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.149719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.391841 (E_RNA) where: Base-Base interactions energy: -170.502 where: short stacking energy: -75.278 Base-Backbone interact. energy: -0.011 local terms energy: -86.878334 where: bonds (distance) C4'-P energy: -14.297 bonds (distance) P-C4' energy: -19.327 flat angles C4'-P-C4' energy: -16.581 flat angles P-C4'-P energy: -9.937 tors. eta vs tors. theta energy: -26.737 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -309.901842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.901842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.983737 (E_RNA) where: Base-Base interactions energy: -209.606 where: short stacking energy: -91.514 Base-Backbone interact. energy: -0.001 local terms energy: -100.376345 where: bonds (distance) C4'-P energy: -19.359 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -18.119 flat angles P-C4'-P energy: -15.972 tors. eta vs tors. theta energy: -26.786 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -303.525352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.525352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.572473 (E_RNA) where: Base-Base interactions energy: -205.603 where: short stacking energy: -90.388 Base-Backbone interact. energy: -0.098 local terms energy: -97.870812 where: bonds (distance) C4'-P energy: -20.962 bonds (distance) P-C4' energy: -16.955 flat angles C4'-P-C4' energy: -20.269 flat angles P-C4'-P energy: -12.742 tors. eta vs tors. theta energy: -26.943 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -294.738490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.738490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.823904 (E_RNA) where: Base-Base interactions energy: -208.612 where: short stacking energy: -92.130 Base-Backbone interact. energy: -0.233 local terms energy: -85.978913 where: bonds (distance) C4'-P energy: -17.095 bonds (distance) P-C4' energy: -14.135 flat angles C4'-P-C4' energy: -18.181 flat angles P-C4'-P energy: -8.135 tors. eta vs tors. theta energy: -28.432 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -291.542591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.542591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.762407 (E_RNA) where: Base-Base interactions energy: -199.757 where: short stacking energy: -85.574 Base-Backbone interact. energy: -0.003 local terms energy: -92.002775 where: bonds (distance) C4'-P energy: -16.180 bonds (distance) P-C4' energy: -16.731 flat angles C4'-P-C4' energy: -20.180 flat angles P-C4'-P energy: -15.186 tors. eta vs tors. theta energy: -23.726 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: 9 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -290.973153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.973153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.444627 (E_RNA) where: Base-Base interactions energy: -200.653 where: short stacking energy: -88.213 Base-Backbone interact. energy: 0.936 local terms energy: -91.728027 where: bonds (distance) C4'-P energy: -17.461 bonds (distance) P-C4' energy: -19.831 flat angles C4'-P-C4' energy: -19.093 flat angles P-C4'-P energy: -8.911 tors. eta vs tors. theta energy: -26.432 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -288.607266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.607266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.787827 (E_RNA) where: Base-Base interactions energy: -200.015 where: short stacking energy: -85.100 Base-Backbone interact. energy: -0.268 local terms energy: -88.504895 where: bonds (distance) C4'-P energy: -12.437 bonds (distance) P-C4' energy: -17.278 flat angles C4'-P-C4' energy: -18.053 flat angles P-C4'-P energy: -11.713 tors. eta vs tors. theta energy: -29.023 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -271.415237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.415237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.453095 (E_RNA) where: Base-Base interactions energy: -186.781 where: short stacking energy: -77.903 Base-Backbone interact. energy: -0.057 local terms energy: -84.615149 where: bonds (distance) C4'-P energy: -13.711 bonds (distance) P-C4' energy: -19.372 flat angles C4'-P-C4' energy: -14.894 flat angles P-C4'-P energy: -11.691 tors. eta vs tors. theta energy: -24.946 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: 8, replica: 2 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -275.191990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.191990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.303461 (E_RNA) where: Base-Base interactions energy: -187.735 where: short stacking energy: -74.476 Base-Backbone interact. energy: -0.370 local terms energy: -87.198288 where: bonds (distance) C4'-P energy: -14.872 bonds (distance) P-C4' energy: -21.740 flat angles C4'-P-C4' energy: -17.673 flat angles P-C4'-P energy: -11.905 tors. eta vs tors. theta energy: -21.008 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -267.317211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.317211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.531599 (E_RNA) where: Base-Base interactions energy: -197.244 where: short stacking energy: -83.287 Base-Backbone interact. energy: -0.279 local terms energy: -70.008586 where: bonds (distance) C4'-P energy: -17.089 bonds (distance) P-C4' energy: -9.804 flat angles C4'-P-C4' energy: -16.259 flat angles P-C4'-P energy: -4.445 tors. eta vs tors. theta energy: -22.411 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -266.554152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.554152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.770459 (E_RNA) where: Base-Base interactions energy: -174.233 where: short stacking energy: -77.366 Base-Backbone interact. energy: -0.066 local terms energy: -92.471679 where: bonds (distance) C4'-P energy: -18.435 bonds (distance) P-C4' energy: -17.983 flat angles C4'-P-C4' energy: -18.802 flat angles P-C4'-P energy: -12.258 tors. eta vs tors. theta energy: -24.993 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -299.718861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.718861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.878173 (E_RNA) where: Base-Base interactions energy: -207.912 where: short stacking energy: -89.216 Base-Backbone interact. energy: -0.013 local terms energy: -91.953485 where: bonds (distance) C4'-P energy: -20.652 bonds (distance) P-C4' energy: -14.176 flat angles C4'-P-C4' energy: -19.056 flat angles P-C4'-P energy: -9.547 tors. eta vs tors. theta energy: -28.523 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: 1 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -302.377377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.377377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.377396 (E_RNA) where: Base-Base interactions energy: -208.955 where: short stacking energy: -90.607 Base-Backbone interact. energy: -0.001 local terms energy: -93.421031 where: bonds (distance) C4'-P energy: -21.479 bonds (distance) P-C4' energy: -13.534 flat angles C4'-P-C4' energy: -18.822 flat angles P-C4'-P energy: -11.402 tors. eta vs tors. theta energy: -28.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -289.106786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.106786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.595674 (E_RNA) where: Base-Base interactions energy: -195.350 where: short stacking energy: -82.475 Base-Backbone interact. energy: -0.704 local terms energy: -93.542201 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -15.670 flat angles C4'-P-C4' energy: -19.154 flat angles P-C4'-P energy: -12.738 tors. eta vs tors. theta energy: -27.040 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -289.110158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.110158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.357837 (E_RNA) where: Base-Base interactions energy: -194.098 where: short stacking energy: -84.276 Base-Backbone interact. energy: -0.002 local terms energy: -95.257915 where: bonds (distance) C4'-P energy: -17.166 bonds (distance) P-C4' energy: -18.319 flat angles C4'-P-C4' energy: -20.771 flat angles P-C4'-P energy: -12.338 tors. eta vs tors. theta energy: -26.663 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -285.525057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.525057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.878669 (E_RNA) where: Base-Base interactions energy: -195.765 where: short stacking energy: -85.347 Base-Backbone interact. energy: -1.036 local terms energy: -89.077703 where: bonds (distance) C4'-P energy: -15.434 bonds (distance) P-C4' energy: -16.389 flat angles C4'-P-C4' energy: -17.730 flat angles P-C4'-P energy: -13.766 tors. eta vs tors. theta energy: -25.760 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: 277 Temperature: 1.150000 Total energy: -285.712656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.712656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.851824 (E_RNA) where: Base-Base interactions energy: -195.126 where: short stacking energy: -83.612 Base-Backbone interact. energy: -0.007 local terms energy: -90.719638 where: bonds (distance) C4'-P energy: -16.978 bonds (distance) P-C4' energy: -14.883 flat angles C4'-P-C4' energy: -19.554 flat angles P-C4'-P energy: -12.582 tors. eta vs tors. theta energy: -26.722 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -278.014379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.014379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.403864 (E_RNA) where: Base-Base interactions energy: -194.650 where: short stacking energy: -87.727 Base-Backbone interact. energy: -0.002 local terms energy: -83.752397 where: bonds (distance) C4'-P energy: -15.358 bonds (distance) P-C4' energy: -15.810 flat angles C4'-P-C4' energy: -17.196 flat angles P-C4'-P energy: -9.749 tors. eta vs tors. theta energy: -25.640 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -268.445763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.445763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.518343 (E_RNA) where: Base-Base interactions energy: -187.134 where: short stacking energy: -79.041 Base-Backbone interact. energy: 0.985 local terms energy: -82.369610 where: bonds (distance) C4'-P energy: -15.758 bonds (distance) P-C4' energy: -14.684 flat angles C4'-P-C4' energy: -16.350 flat angles P-C4'-P energy: -11.413 tors. eta vs tors. theta energy: -24.164 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -265.885344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.885344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.212983 (E_RNA) where: Base-Base interactions energy: -181.295 where: short stacking energy: -80.572 Base-Backbone interact. energy: 0.120 local terms energy: -85.038787 where: bonds (distance) C4'-P energy: -15.046 bonds (distance) P-C4' energy: -14.645 flat angles C4'-P-C4' energy: -19.294 flat angles P-C4'-P energy: -11.772 tors. eta vs tors. theta energy: -24.281 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: 3 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -264.026626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.026626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.385110 (E_RNA) where: Base-Base interactions energy: -187.875 where: short stacking energy: -80.146 Base-Backbone interact. energy: -0.030 local terms energy: -76.480732 where: bonds (distance) C4'-P energy: -12.289 bonds (distance) P-C4' energy: -14.772 flat angles C4'-P-C4' energy: -12.474 flat angles P-C4'-P energy: -13.056 tors. eta vs tors. theta energy: -23.890 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: 1 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -299.357079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.357079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.609953 (E_RNA) where: Base-Base interactions energy: -205.406 where: short stacking energy: -93.610 Base-Backbone interact. energy: -0.100 local terms energy: -94.103888 where: bonds (distance) C4'-P energy: -17.077 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -19.896 flat angles P-C4'-P energy: -6.716 tors. eta vs tors. theta energy: -28.404 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -302.660553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.660553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.694487 (E_RNA) where: Base-Base interactions energy: -205.976 where: short stacking energy: -87.444 Base-Backbone interact. energy: -0.266 local terms energy: -96.452913 where: bonds (distance) C4'-P energy: -14.189 bonds (distance) P-C4' energy: -20.517 flat angles C4'-P-C4' energy: -17.424 flat angles P-C4'-P energy: -14.647 tors. eta vs tors. theta energy: -29.676 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -292.939020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.939020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.004831 (E_RNA) where: Base-Base interactions energy: -201.229 where: short stacking energy: -84.540 Base-Backbone interact. energy: -0.116 local terms energy: -91.659532 where: bonds (distance) C4'-P energy: -15.937 bonds (distance) P-C4' energy: -15.866 flat angles C4'-P-C4' energy: -20.352 flat angles P-C4'-P energy: -11.406 tors. eta vs tors. theta energy: -28.098 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -292.108876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.108876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.247304 (E_RNA) where: Base-Base interactions energy: -206.148 where: short stacking energy: -89.599 Base-Backbone interact. energy: -0.174 local terms energy: -85.925204 where: bonds (distance) C4'-P energy: -14.714 bonds (distance) P-C4' energy: -15.752 flat angles C4'-P-C4' energy: -19.226 flat angles P-C4'-P energy: -9.871 tors. eta vs tors. theta energy: -26.362 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -293.636889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.636889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.676572 (E_RNA) where: Base-Base interactions energy: -203.218 where: short stacking energy: -90.619 Base-Backbone interact. energy: -0.040 local terms energy: -90.417854 where: bonds (distance) C4'-P energy: -18.141 bonds (distance) P-C4' energy: -14.128 flat angles C4'-P-C4' energy: -20.901 flat angles P-C4'-P energy: -10.767 tors. eta vs tors. theta energy: -26.480 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: 6, replica: 8 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -283.186770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.186770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.203374 (E_RNA) where: Base-Base interactions energy: -199.823 where: short stacking energy: -86.249 Base-Backbone interact. energy: -0.005 local terms energy: -83.375460 where: bonds (distance) C4'-P energy: -10.342 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -20.179 flat angles P-C4'-P energy: -11.013 tors. eta vs tors. theta energy: -25.400 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -276.440076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.440076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.794588 (E_RNA) where: Base-Base interactions energy: -191.755 where: short stacking energy: -78.045 Base-Backbone interact. energy: -0.007 local terms energy: -85.032575 where: bonds (distance) C4'-P energy: -9.737 bonds (distance) P-C4' energy: -18.446 flat angles C4'-P-C4' energy: -16.460 flat angles P-C4'-P energy: -15.692 tors. eta vs tors. theta energy: -24.698 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -268.084362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.084362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.252841 (E_RNA) where: Base-Base interactions energy: -194.890 where: short stacking energy: -85.297 Base-Backbone interact. energy: -0.002 local terms energy: -73.360272 where: bonds (distance) C4'-P energy: -14.391 bonds (distance) P-C4' energy: -11.182 flat angles C4'-P-C4' energy: -15.118 flat angles P-C4'-P energy: -9.513 tors. eta vs tors. theta energy: -23.156 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: 9, replica: 3 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -270.331122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.331122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.500915 (E_RNA) where: Base-Base interactions energy: -187.754 where: short stacking energy: -77.232 Base-Backbone interact. energy: 0.192 local terms energy: -82.938357 where: bonds (distance) C4'-P energy: -15.401 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -15.121 flat angles P-C4'-P energy: -11.911 tors. eta vs tors. theta energy: -25.117 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -268.246444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.246444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.573200 (E_RNA) where: Base-Base interactions energy: -194.715 where: short stacking energy: -81.746 Base-Backbone interact. energy: -0.291 local terms energy: -73.567362 where: bonds (distance) C4'-P energy: -9.419 bonds (distance) P-C4' energy: -13.897 flat angles C4'-P-C4' energy: -18.238 flat angles P-C4'-P energy: -8.014 tors. eta vs tors. theta energy: -23.999 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -309.090756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.090756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.175131 (E_RNA) where: Base-Base interactions energy: -209.290 where: short stacking energy: -92.119 Base-Backbone interact. energy: -0.524 local terms energy: -99.360882 where: bonds (distance) C4'-P energy: -17.261 bonds (distance) P-C4' energy: -20.008 flat angles C4'-P-C4' energy: -20.357 flat angles P-C4'-P energy: -15.493 tors. eta vs tors. theta energy: -26.243 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: 279 Temperature: 0.950000 Total energy: -295.972484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.972484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.133366 (E_RNA) where: Base-Base interactions energy: -200.068 where: short stacking energy: -85.474 Base-Backbone interact. energy: -0.290 local terms energy: -95.775968 where: bonds (distance) C4'-P energy: -17.223 bonds (distance) P-C4' energy: -20.334 flat angles C4'-P-C4' energy: -20.422 flat angles P-C4'-P energy: -12.674 tors. eta vs tors. theta energy: -25.123 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -293.641664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.641664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.737140 (E_RNA) where: Base-Base interactions energy: -202.557 where: short stacking energy: -87.419 Base-Backbone interact. energy: -0.017 local terms energy: -91.162942 where: bonds (distance) C4'-P energy: -16.577 bonds (distance) P-C4' energy: -14.610 flat angles C4'-P-C4' energy: -20.794 flat angles P-C4'-P energy: -13.954 tors. eta vs tors. theta energy: -25.228 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: 5 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -295.526849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.526849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.591714 (E_RNA) where: Base-Base interactions energy: -207.077 where: short stacking energy: -90.155 Base-Backbone interact. energy: -0.034 local terms energy: -88.481040 where: bonds (distance) C4'-P energy: -11.099 bonds (distance) P-C4' energy: -17.856 flat angles C4'-P-C4' energy: -20.344 flat angles P-C4'-P energy: -10.087 tors. eta vs tors. theta energy: -29.094 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -281.790792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.790792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.790792 (E_RNA) where: Base-Base interactions energy: -191.945 where: short stacking energy: -76.607 Base-Backbone interact. energy: -0.008 local terms energy: -89.838064 where: bonds (distance) C4'-P energy: -16.780 bonds (distance) P-C4' energy: -19.926 flat angles C4'-P-C4' energy: -19.516 flat angles P-C4'-P energy: -10.043 tors. eta vs tors. theta energy: -23.574 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: 6, replica: 7 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -280.521292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.521292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.556380 (E_RNA) where: Base-Base interactions energy: -202.086 where: short stacking energy: -90.476 Base-Backbone interact. energy: -0.001 local terms energy: -78.469924 where: bonds (distance) C4'-P energy: -13.159 bonds (distance) P-C4' energy: -13.517 flat angles C4'-P-C4' energy: -18.701 flat angles P-C4'-P energy: -6.304 tors. eta vs tors. theta energy: -26.790 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: 7, replica: 8 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -280.450213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.450213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.591304 (E_RNA) where: Base-Base interactions energy: -193.390 where: short stacking energy: -83.159 Base-Backbone interact. energy: -0.804 local terms energy: -86.397149 where: bonds (distance) C4'-P energy: -16.370 bonds (distance) P-C4' energy: -17.993 flat angles C4'-P-C4' energy: -13.075 flat angles P-C4'-P energy: -13.295 tors. eta vs tors. theta energy: -25.665 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -270.138969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.138969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.351517 (E_RNA) where: Base-Base interactions energy: -192.321 where: short stacking energy: -80.663 Base-Backbone interact. energy: -0.001 local terms energy: -78.029364 where: bonds (distance) C4'-P energy: -15.767 bonds (distance) P-C4' energy: -7.757 flat angles C4'-P-C4' energy: -18.691 flat angles P-C4'-P energy: -10.819 tors. eta vs tors. theta energy: -24.996 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -242.284820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.284820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.459922 (E_RNA) where: Base-Base interactions energy: -168.509 where: short stacking energy: -70.771 Base-Backbone interact. energy: -0.007 local terms energy: -73.944209 where: bonds (distance) C4'-P energy: -17.648 bonds (distance) P-C4' energy: -13.415 flat angles C4'-P-C4' energy: -13.370 flat angles P-C4'-P energy: -7.460 tors. eta vs tors. theta energy: -22.051 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -265.175278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.175278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.630449 (E_RNA) where: Base-Base interactions energy: -192.601 where: short stacking energy: -82.224 Base-Backbone interact. energy: -0.169 local terms energy: -72.861141 where: bonds (distance) C4'-P energy: -10.126 bonds (distance) P-C4' energy: -15.492 flat angles C4'-P-C4' energy: -13.628 flat angles P-C4'-P energy: -9.996 tors. eta vs tors. theta energy: -23.619 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: 1 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -301.316926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.316926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.416367 (E_RNA) where: Base-Base interactions energy: -199.540 where: short stacking energy: -84.872 Base-Backbone interact. energy: -0.172 local terms energy: -101.704721 where: bonds (distance) C4'-P energy: -21.516 bonds (distance) P-C4' energy: -19.666 flat angles C4'-P-C4' energy: -17.909 flat angles P-C4'-P energy: -15.313 tors. eta vs tors. theta energy: -27.301 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -297.679487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.679487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.731815 (E_RNA) where: Base-Base interactions energy: -204.265 where: short stacking energy: -84.917 Base-Backbone interact. energy: -0.130 local terms energy: -93.336466 where: bonds (distance) C4'-P energy: -18.307 bonds (distance) P-C4' energy: -15.748 flat angles C4'-P-C4' energy: -18.856 flat angles P-C4'-P energy: -12.875 tors. eta vs tors. theta energy: -27.550 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: 4 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -293.240217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.240217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.404214 (E_RNA) where: Base-Base interactions energy: -197.849 where: short stacking energy: -83.381 Base-Backbone interact. energy: -0.079 local terms energy: -95.475691 where: bonds (distance) C4'-P energy: -17.948 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -18.209 flat angles P-C4'-P energy: -12.209 tors. eta vs tors. theta energy: -26.729 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -290.756219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.756219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.759150 (E_RNA) where: Base-Base interactions energy: -198.170 where: short stacking energy: -85.981 Base-Backbone interact. energy: -0.129 local terms energy: -92.460068 where: bonds (distance) C4'-P energy: -13.501 bonds (distance) P-C4' energy: -19.462 flat angles C4'-P-C4' energy: -19.542 flat angles P-C4'-P energy: -10.958 tors. eta vs tors. theta energy: -28.996 Dist. restrs. and SS energy: 0.003 (S_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: 280 Temperature: 1.100000 Total energy: -293.207724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.207724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.360203 (E_RNA) where: Base-Base interactions energy: -202.502 where: short stacking energy: -85.684 Base-Backbone interact. energy: -0.011 local terms energy: -90.846722 where: bonds (distance) C4'-P energy: -16.475 bonds (distance) P-C4' energy: -15.333 flat angles C4'-P-C4' energy: -19.456 flat angles P-C4'-P energy: -11.214 tors. eta vs tors. theta energy: -28.368 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -281.285453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.285453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.584551 (E_RNA) where: Base-Base interactions energy: -195.478 where: short stacking energy: -84.073 Base-Backbone interact. energy: 0.895 local terms energy: -87.001001 where: bonds (distance) C4'-P energy: -14.365 bonds (distance) P-C4' energy: -11.213 flat angles C4'-P-C4' energy: -19.809 flat angles P-C4'-P energy: -16.424 tors. eta vs tors. theta energy: -25.190 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -271.005031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.005031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.179109 (E_RNA) where: Base-Base interactions energy: -190.121 where: short stacking energy: -80.848 Base-Backbone interact. energy: -0.122 local terms energy: -80.935600 where: bonds (distance) C4'-P energy: -12.537 bonds (distance) P-C4' energy: -13.678 flat angles C4'-P-C4' energy: -18.852 flat angles P-C4'-P energy: -12.142 tors. eta vs tors. theta energy: -23.727 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -266.945617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.945617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.961123 (E_RNA) where: Base-Base interactions energy: -182.221 where: short stacking energy: -71.477 Base-Backbone interact. energy: -0.300 local terms energy: -84.440080 where: bonds (distance) C4'-P energy: -16.808 bonds (distance) P-C4' energy: -13.587 flat angles C4'-P-C4' energy: -19.753 flat angles P-C4'-P energy: -11.789 tors. eta vs tors. theta energy: -22.504 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: 9, replica: 2 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -261.075236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.075236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.612023 (E_RNA) where: Base-Base interactions energy: -184.956 where: short stacking energy: -79.342 Base-Backbone interact. energy: -0.035 local terms energy: -76.621201 where: bonds (distance) C4'-P energy: -9.854 bonds (distance) P-C4' energy: -15.018 flat angles C4'-P-C4' energy: -14.924 flat angles P-C4'-P energy: -12.514 tors. eta vs tors. theta energy: -24.311 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: 3 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -241.829684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.829684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.269219 (E_RNA) where: Base-Base interactions energy: -163.019 where: short stacking energy: -65.098 Base-Backbone interact. energy: -0.174 local terms energy: -79.077096 where: bonds (distance) C4'-P energy: -12.587 bonds (distance) P-C4' energy: -14.917 flat angles C4'-P-C4' energy: -15.830 flat angles P-C4'-P energy: -12.784 tors. eta vs tors. theta energy: -22.959 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: 1, replica: 1 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -302.885794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.885794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.949480 (E_RNA) where: Base-Base interactions energy: -208.495 where: short stacking energy: -81.724 Base-Backbone interact. energy: -1.036 local terms energy: -93.418464 where: bonds (distance) C4'-P energy: -17.823 bonds (distance) P-C4' energy: -19.950 flat angles C4'-P-C4' energy: -17.804 flat angles P-C4'-P energy: -12.818 tors. eta vs tors. theta energy: -25.025 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: 9 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -302.528228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.528228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.547802 (E_RNA) where: Base-Base interactions energy: -208.380 where: short stacking energy: -92.666 Base-Backbone interact. energy: -0.000 local terms energy: -94.167481 where: bonds (distance) C4'-P energy: -18.565 bonds (distance) P-C4' energy: -16.334 flat angles C4'-P-C4' energy: -18.940 flat angles P-C4'-P energy: -12.355 tors. eta vs tors. theta energy: -27.974 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -293.216419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.216419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.298985 (E_RNA) where: Base-Base interactions energy: -199.417 where: short stacking energy: -88.058 Base-Backbone interact. energy: -0.090 local terms energy: -93.792303 where: bonds (distance) C4'-P energy: -16.958 bonds (distance) P-C4' energy: -19.806 flat angles C4'-P-C4' energy: -18.250 flat angles P-C4'-P energy: -10.672 tors. eta vs tors. theta energy: -28.106 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: 6 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -293.032139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.032139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.218460 (E_RNA) where: Base-Base interactions energy: -204.340 where: short stacking energy: -85.075 Base-Backbone interact. energy: 0.157 local terms energy: -89.035554 where: bonds (distance) C4'-P energy: -17.534 bonds (distance) P-C4' energy: -14.482 flat angles C4'-P-C4' energy: -19.238 flat angles P-C4'-P energy: -14.125 tors. eta vs tors. theta energy: -23.657 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -291.781635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.781635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.781635 (E_RNA) where: Base-Base interactions energy: -200.597 where: short stacking energy: -84.872 Base-Backbone interact. energy: -0.297 local terms energy: -90.887582 where: bonds (distance) C4'-P energy: -19.346 bonds (distance) P-C4' energy: -17.727 flat angles C4'-P-C4' energy: -18.495 flat angles P-C4'-P energy: -9.406 tors. eta vs tors. theta energy: -25.913 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: 6, replica: 10 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -283.277650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.277650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.331300 (E_RNA) where: Base-Base interactions energy: -197.931 where: short stacking energy: -81.013 Base-Backbone interact. energy: -0.327 local terms energy: -85.072666 where: bonds (distance) C4'-P energy: -15.079 bonds (distance) P-C4' energy: -16.667 flat angles C4'-P-C4' energy: -16.362 flat angles P-C4'-P energy: -13.444 tors. eta vs tors. theta energy: -23.520 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: 7, replica: 7 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -273.570263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.570263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.907037 (E_RNA) where: Base-Base interactions energy: -189.050 where: short stacking energy: -81.508 Base-Backbone interact. energy: -0.324 local terms energy: -84.533715 where: bonds (distance) C4'-P energy: -14.360 bonds (distance) P-C4' energy: -15.919 flat angles C4'-P-C4' energy: -19.204 flat angles P-C4'-P energy: -10.292 tors. eta vs tors. theta energy: -24.759 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -276.169098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.169098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.400274 (E_RNA) where: Base-Base interactions energy: -188.837 where: short stacking energy: -82.651 Base-Backbone interact. energy: 0.438 local terms energy: -88.000797 where: bonds (distance) C4'-P energy: -15.305 bonds (distance) P-C4' energy: -14.445 flat angles C4'-P-C4' energy: -20.905 flat angles P-C4'-P energy: -12.422 tors. eta vs tors. theta energy: -24.924 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: 2 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -272.637520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.637520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.637520 (E_RNA) where: Base-Base interactions energy: -193.058 where: short stacking energy: -82.578 Base-Backbone interact. energy: -0.192 local terms energy: -79.387029 where: bonds (distance) C4'-P energy: -11.931 bonds (distance) P-C4' energy: -14.809 flat angles C4'-P-C4' energy: -19.225 flat angles P-C4'-P energy: -7.056 tors. eta vs tors. theta energy: -26.366 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: 10, replica: 3 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -266.728035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.728035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.152153 (E_RNA) where: Base-Base interactions energy: -185.303 where: short stacking energy: -77.729 Base-Backbone interact. energy: -0.110 local terms energy: -81.738770 where: bonds (distance) C4'-P energy: -13.024 bonds (distance) P-C4' energy: -19.806 flat angles C4'-P-C4' energy: -15.248 flat angles P-C4'-P energy: -6.250 tors. eta vs tors. theta energy: -27.410 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: 1, replica: 9 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -302.720665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.720665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.836717 (E_RNA) where: Base-Base interactions energy: -212.561 where: short stacking energy: -93.284 Base-Backbone interact. energy: -0.010 local terms energy: -90.265704 where: bonds (distance) C4'-P energy: -17.049 bonds (distance) P-C4' energy: -18.297 flat angles C4'-P-C4' energy: -17.966 flat angles P-C4'-P energy: -9.680 tors. eta vs tors. theta energy: -27.274 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: 1 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -303.884740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.884740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.025215 (E_RNA) where: Base-Base interactions energy: -206.635 where: short stacking energy: -88.240 Base-Backbone interact. energy: -0.002 local terms energy: -97.389021 where: bonds (distance) C4'-P energy: -18.545 bonds (distance) P-C4' energy: -18.722 flat angles C4'-P-C4' energy: -19.652 flat angles P-C4'-P energy: -14.352 tors. eta vs tors. theta energy: -26.118 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: 4 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -299.113680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.113680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.252458 (E_RNA) where: Base-Base interactions energy: -206.336 where: short stacking energy: -91.786 Base-Backbone interact. energy: -0.001 local terms energy: -92.915898 where: bonds (distance) C4'-P energy: -12.624 bonds (distance) P-C4' energy: -19.746 flat angles C4'-P-C4' energy: -18.757 flat angles P-C4'-P energy: -12.874 tors. eta vs tors. theta energy: -28.915 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -283.926382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.926382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.162239 (E_RNA) where: Base-Base interactions energy: -207.507 where: short stacking energy: -91.390 Base-Backbone interact. energy: -0.315 local terms energy: -76.340296 where: bonds (distance) C4'-P energy: -10.605 bonds (distance) P-C4' energy: -17.280 flat angles C4'-P-C4' energy: -18.584 flat angles P-C4'-P energy: -6.427 tors. eta vs tors. theta energy: -23.446 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: 282 Temperature: 1.100000 Total energy: -288.089164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.089164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.389656 (E_RNA) where: Base-Base interactions energy: -200.408 where: short stacking energy: -86.009 Base-Backbone interact. energy: -0.006 local terms energy: -87.975407 where: bonds (distance) C4'-P energy: -19.078 bonds (distance) P-C4' energy: -16.103 flat angles C4'-P-C4' energy: -19.259 flat angles P-C4'-P energy: -6.507 tors. eta vs tors. theta energy: -27.028 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -288.526826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.526826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.758940 (E_RNA) where: Base-Base interactions energy: -195.747 where: short stacking energy: -82.954 Base-Backbone interact. energy: -0.760 local terms energy: -92.251813 where: bonds (distance) C4'-P energy: -20.601 bonds (distance) P-C4' energy: -13.165 flat angles C4'-P-C4' energy: -17.021 flat angles P-C4'-P energy: -15.971 tors. eta vs tors. theta energy: -25.493 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -279.734613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.734613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.303429 (E_RNA) where: Base-Base interactions energy: -196.947 where: short stacking energy: -83.062 Base-Backbone interact. energy: -0.004 local terms energy: -83.352427 where: bonds (distance) C4'-P energy: -16.851 bonds (distance) P-C4' energy: -14.766 flat angles C4'-P-C4' energy: -16.826 flat angles P-C4'-P energy: -9.454 tors. eta vs tors. theta energy: -25.456 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -281.272623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.272623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.292227 (E_RNA) where: Base-Base interactions energy: -189.418 where: short stacking energy: -85.029 Base-Backbone interact. energy: -0.274 local terms energy: -91.600155 where: bonds (distance) C4'-P energy: -16.134 bonds (distance) P-C4' energy: -15.788 flat angles C4'-P-C4' energy: -18.361 flat angles P-C4'-P energy: -12.744 tors. eta vs tors. theta energy: -28.573 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -271.753490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.753490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.047800 (E_RNA) where: Base-Base interactions energy: -195.368 where: short stacking energy: -78.593 Base-Backbone interact. energy: -0.000 local terms energy: -76.679651 where: bonds (distance) C4'-P energy: -16.524 bonds (distance) P-C4' energy: -10.120 flat angles C4'-P-C4' energy: -20.170 flat angles P-C4'-P energy: -4.779 tors. eta vs tors. theta energy: -25.086 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: 2 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -249.937900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.937900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.257189 (E_RNA) where: Base-Base interactions energy: -173.571 where: short stacking energy: -68.478 Base-Backbone interact. energy: -0.454 local terms energy: -76.231908 where: bonds (distance) C4'-P energy: -7.888 bonds (distance) P-C4' energy: -15.662 flat angles C4'-P-C4' energy: -17.636 flat angles P-C4'-P energy: -10.511 tors. eta vs tors. theta energy: -24.534 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: 1, replica: 9 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -302.350157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.350157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.521175 (E_RNA) where: Base-Base interactions energy: -207.469 where: short stacking energy: -90.650 Base-Backbone interact. energy: -0.001 local terms energy: -95.051675 where: bonds (distance) C4'-P energy: -19.205 bonds (distance) P-C4' energy: -16.723 flat angles C4'-P-C4' energy: -19.290 flat angles P-C4'-P energy: -11.474 tors. eta vs tors. theta energy: -28.359 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -297.905489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.905489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.968861 (E_RNA) where: Base-Base interactions energy: -200.760 where: short stacking energy: -86.726 Base-Backbone interact. energy: -0.006 local terms energy: -97.203231 where: bonds (distance) C4'-P energy: -20.560 bonds (distance) P-C4' energy: -19.686 flat angles C4'-P-C4' energy: -18.695 flat angles P-C4'-P energy: -11.879 tors. eta vs tors. theta energy: -26.384 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -303.385459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.385459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.417165 (E_RNA) where: Base-Base interactions energy: -204.981 where: short stacking energy: -89.594 Base-Backbone interact. energy: -0.000 local terms energy: -98.435867 where: bonds (distance) C4'-P energy: -20.076 bonds (distance) P-C4' energy: -18.524 flat angles C4'-P-C4' energy: -20.837 flat angles P-C4'-P energy: -13.601 tors. eta vs tors. theta energy: -25.398 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: 10 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -293.455663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.455663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.758214 (E_RNA) where: Base-Base interactions energy: -201.950 where: short stacking energy: -91.999 Base-Backbone interact. energy: -0.100 local terms energy: -91.707582 where: bonds (distance) C4'-P energy: -15.761 bonds (distance) P-C4' energy: -17.339 flat angles C4'-P-C4' energy: -20.332 flat angles P-C4'-P energy: -10.960 tors. eta vs tors. theta energy: -27.315 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -285.835822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.835822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.929569 (E_RNA) where: Base-Base interactions energy: -203.703 where: short stacking energy: -82.509 Base-Backbone interact. energy: -0.009 local terms energy: -82.217218 where: bonds (distance) C4'-P energy: -11.237 bonds (distance) P-C4' energy: -18.781 flat angles C4'-P-C4' energy: -19.558 flat angles P-C4'-P energy: -8.049 tors. eta vs tors. theta energy: -24.593 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: 8 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -280.322234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.322234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.959815 (E_RNA) where: Base-Base interactions energy: -186.335 where: short stacking energy: -78.457 Base-Backbone interact. energy: -0.602 local terms energy: -94.022121 where: bonds (distance) C4'-P energy: -18.966 bonds (distance) P-C4' energy: -17.616 flat angles C4'-P-C4' energy: -18.907 flat angles P-C4'-P energy: -10.767 tors. eta vs tors. theta energy: -27.766 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -281.285771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.285771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.462574 (E_RNA) where: Base-Base interactions energy: -191.919 where: short stacking energy: -81.080 Base-Backbone interact. energy: -0.001 local terms energy: -89.542857 where: bonds (distance) C4'-P energy: -17.463 bonds (distance) P-C4' energy: -13.975 flat angles C4'-P-C4' energy: -19.037 flat angles P-C4'-P energy: -11.968 tors. eta vs tors. theta energy: -27.099 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -272.077679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.077679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.444249 (E_RNA) where: Base-Base interactions energy: -185.159 where: short stacking energy: -83.655 Base-Backbone interact. energy: -0.000 local terms energy: -87.285078 where: bonds (distance) C4'-P energy: -10.008 bonds (distance) P-C4' energy: -18.644 flat angles C4'-P-C4' energy: -17.998 flat angles P-C4'-P energy: -14.071 tors. eta vs tors. theta energy: -26.564 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -269.559248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.559248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.107574 (E_RNA) where: Base-Base interactions energy: -187.670 where: short stacking energy: -84.809 Base-Backbone interact. energy: 0.276 local terms energy: -82.713559 where: bonds (distance) C4'-P energy: -11.843 bonds (distance) P-C4' energy: -18.175 flat angles C4'-P-C4' energy: -17.507 flat angles P-C4'-P energy: -11.098 tors. eta vs tors. theta energy: -24.090 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: 10, replica: 2 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -263.646771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.646771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.920806 (E_RNA) where: Base-Base interactions energy: -182.599 where: short stacking energy: -75.549 Base-Backbone interact. energy: -0.270 local terms energy: -81.052496 where: bonds (distance) C4'-P energy: -13.713 bonds (distance) P-C4' energy: -18.132 flat angles C4'-P-C4' energy: -15.215 flat angles P-C4'-P energy: -10.379 tors. eta vs tors. theta energy: -23.615 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -301.997186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.997186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.220617 (E_RNA) where: Base-Base interactions energy: -206.705 where: short stacking energy: -92.059 Base-Backbone interact. energy: -0.003 local terms energy: -95.512104 where: bonds (distance) C4'-P energy: -17.529 bonds (distance) P-C4' energy: -18.664 flat angles C4'-P-C4' energy: -18.801 flat angles P-C4'-P energy: -13.130 tors. eta vs tors. theta energy: -27.387 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: 9 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -295.641186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.641186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.677990 (E_RNA) where: Base-Base interactions energy: -207.089 where: short stacking energy: -84.467 Base-Backbone interact. energy: -0.914 local terms energy: -87.675825 where: bonds (distance) C4'-P energy: -17.214 bonds (distance) P-C4' energy: -15.371 flat angles C4'-P-C4' energy: -17.920 flat angles P-C4'-P energy: -14.702 tors. eta vs tors. theta energy: -22.467 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -294.731670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.731670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.795487 (E_RNA) where: Base-Base interactions energy: -202.796 where: short stacking energy: -85.139 Base-Backbone interact. energy: 0.290 local terms energy: -92.289798 where: bonds (distance) C4'-P energy: -18.290 bonds (distance) P-C4' energy: -17.327 flat angles C4'-P-C4' energy: -20.257 flat angles P-C4'-P energy: -13.283 tors. eta vs tors. theta energy: -23.133 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -292.601170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.601170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.688243 (E_RNA) where: Base-Base interactions energy: -197.183 where: short stacking energy: -91.178 Base-Backbone interact. energy: -0.001 local terms energy: -95.503640 where: bonds (distance) C4'-P energy: -15.128 bonds (distance) P-C4' energy: -20.373 flat angles C4'-P-C4' energy: -18.214 flat angles P-C4'-P energy: -13.409 tors. eta vs tors. theta energy: -28.379 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -282.478653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.478653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.746766 (E_RNA) where: Base-Base interactions energy: -196.959 where: short stacking energy: -85.915 Base-Backbone interact. energy: -0.166 local terms energy: -85.621582 where: bonds (distance) C4'-P energy: -16.444 bonds (distance) P-C4' energy: -11.936 flat angles C4'-P-C4' energy: -17.954 flat angles P-C4'-P energy: -13.291 tors. eta vs tors. theta energy: -25.997 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -280.000560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.000560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.102100 (E_RNA) where: Base-Base interactions energy: -191.094 where: short stacking energy: -82.353 Base-Backbone interact. energy: -0.010 local terms energy: -88.997756 where: bonds (distance) C4'-P energy: -15.186 bonds (distance) P-C4' energy: -14.990 flat angles C4'-P-C4' energy: -19.756 flat angles P-C4'-P energy: -13.456 tors. eta vs tors. theta energy: -25.611 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -283.445353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.445353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.507241 (E_RNA) where: Base-Base interactions energy: -198.313 where: short stacking energy: -81.166 Base-Backbone interact. energy: -0.034 local terms energy: -85.160565 where: bonds (distance) C4'-P energy: -16.101 bonds (distance) P-C4' energy: -13.335 flat angles C4'-P-C4' energy: -17.538 flat angles P-C4'-P energy: -12.252 tors. eta vs tors. theta energy: -25.934 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: 8, replica: 5 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -285.332860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.332860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.527703 (E_RNA) where: Base-Base interactions energy: -200.936 where: short stacking energy: -82.774 Base-Backbone interact. energy: -0.006 local terms energy: -84.585467 where: bonds (distance) C4'-P energy: -17.189 bonds (distance) P-C4' energy: -10.269 flat angles C4'-P-C4' energy: -16.245 flat angles P-C4'-P energy: -13.737 tors. eta vs tors. theta energy: -27.145 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: 2 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -266.377246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.377246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.457519 (E_RNA) where: Base-Base interactions energy: -186.830 where: short stacking energy: -74.460 Base-Backbone interact. energy: -0.045 local terms energy: -79.582353 where: bonds (distance) C4'-P energy: -16.528 bonds (distance) P-C4' energy: -15.531 flat angles C4'-P-C4' energy: -14.986 flat angles P-C4'-P energy: -10.312 tors. eta vs tors. theta energy: -22.225 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: 10, replica: 7 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -258.386926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.386926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.699292 (E_RNA) where: Base-Base interactions energy: -175.358 where: short stacking energy: -70.994 Base-Backbone interact. energy: -0.004 local terms energy: -83.337670 where: bonds (distance) C4'-P energy: -17.667 bonds (distance) P-C4' energy: -18.508 flat angles C4'-P-C4' energy: -12.810 flat angles P-C4'-P energy: -9.159 tors. eta vs tors. theta energy: -25.194 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: 1 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -302.593026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.593026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.619960 (E_RNA) where: Base-Base interactions energy: -208.958 where: short stacking energy: -92.908 Base-Backbone interact. energy: -0.282 local terms energy: -93.380422 where: bonds (distance) C4'-P energy: -17.250 bonds (distance) P-C4' energy: -15.244 flat angles C4'-P-C4' energy: -20.337 flat angles P-C4'-P energy: -12.252 tors. eta vs tors. theta energy: -28.297 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -297.106962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.106962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.374565 (E_RNA) where: Base-Base interactions energy: -207.825 where: short stacking energy: -85.122 Base-Backbone interact. energy: -0.030 local terms energy: -89.519459 where: bonds (distance) C4'-P energy: -15.784 bonds (distance) P-C4' energy: -18.296 flat angles C4'-P-C4' energy: -18.480 flat angles P-C4'-P energy: -9.800 tors. eta vs tors. theta energy: -27.158 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -288.312643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.312643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.494319 (E_RNA) where: Base-Base interactions energy: -200.107 where: short stacking energy: -85.304 Base-Backbone interact. energy: -0.002 local terms energy: -88.385875 where: bonds (distance) C4'-P energy: -14.167 bonds (distance) P-C4' energy: -18.653 flat angles C4'-P-C4' energy: -17.410 flat angles P-C4'-P energy: -11.889 tors. eta vs tors. theta energy: -26.266 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -287.413210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.413210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.505857 (E_RNA) where: Base-Base interactions energy: -200.599 where: short stacking energy: -87.063 Base-Backbone interact. energy: -0.003 local terms energy: -86.904434 where: bonds (distance) C4'-P energy: -14.481 bonds (distance) P-C4' energy: -17.029 flat angles C4'-P-C4' energy: -20.098 flat angles P-C4'-P energy: -10.532 tors. eta vs tors. theta energy: -24.765 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -287.788109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.788109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.861568 (E_RNA) where: Base-Base interactions energy: -198.478 where: short stacking energy: -86.095 Base-Backbone interact. energy: -0.000 local terms energy: -89.383106 where: bonds (distance) C4'-P energy: -11.498 bonds (distance) P-C4' energy: -20.308 flat angles C4'-P-C4' energy: -19.670 flat angles P-C4'-P energy: -13.568 tors. eta vs tors. theta energy: -24.339 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: 3 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -282.065707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.065707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.141277 (E_RNA) where: Base-Base interactions energy: -189.529 where: short stacking energy: -80.851 Base-Backbone interact. energy: -0.004 local terms energy: -92.608059 where: bonds (distance) C4'-P energy: -17.025 bonds (distance) P-C4' energy: -20.967 flat angles C4'-P-C4' energy: -21.552 flat angles P-C4'-P energy: -7.299 tors. eta vs tors. theta energy: -25.765 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: 6 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -282.009995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.009995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.117853 (E_RNA) where: Base-Base interactions energy: -192.097 where: short stacking energy: -79.165 Base-Backbone interact. energy: 1.212 local terms energy: -91.232823 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -16.225 flat angles C4'-P-C4' energy: -14.952 flat angles P-C4'-P energy: -14.202 tors. eta vs tors. theta energy: -23.680 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -274.000708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.000708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.288043 (E_RNA) where: Base-Base interactions energy: -197.225 where: short stacking energy: -81.362 Base-Backbone interact. energy: -0.003 local terms energy: -77.060682 where: bonds (distance) C4'-P energy: -14.284 bonds (distance) P-C4' energy: -10.480 flat angles C4'-P-C4' energy: -18.498 flat angles P-C4'-P energy: -7.415 tors. eta vs tors. theta energy: -26.384 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: 2 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -271.392901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.392901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.873175 (E_RNA) where: Base-Base interactions energy: -186.656 where: short stacking energy: -77.767 Base-Backbone interact. energy: -0.019 local terms energy: -85.197988 where: bonds (distance) C4'-P energy: -17.744 bonds (distance) P-C4' energy: -10.841 flat angles C4'-P-C4' energy: -18.365 flat angles P-C4'-P energy: -13.298 tors. eta vs tors. theta energy: -24.951 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: 7 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -262.309567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.309567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.850284 (E_RNA) where: Base-Base interactions energy: -188.365 where: short stacking energy: -82.714 Base-Backbone interact. energy: -0.300 local terms energy: -74.184986 where: bonds (distance) C4'-P energy: -11.855 bonds (distance) P-C4' energy: -14.785 flat angles C4'-P-C4' energy: -14.319 flat angles P-C4'-P energy: -10.039 tors. eta vs tors. theta energy: -23.187 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: 1, replica: 9 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -310.323891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.323891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.382618 (E_RNA) where: Base-Base interactions energy: -210.735 where: short stacking energy: -92.644 Base-Backbone interact. energy: -0.094 local terms energy: -99.553952 where: bonds (distance) C4'-P energy: -20.523 bonds (distance) P-C4' energy: -18.769 flat angles C4'-P-C4' energy: -18.141 flat angles P-C4'-P energy: -13.760 tors. eta vs tors. theta energy: -28.361 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: 1 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -295.886290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.886290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.113490 (E_RNA) where: Base-Base interactions energy: -204.630 where: short stacking energy: -87.650 Base-Backbone interact. energy: -0.016 local terms energy: -91.467591 where: bonds (distance) C4'-P energy: -19.487 bonds (distance) P-C4' energy: -16.046 flat angles C4'-P-C4' energy: -18.438 flat angles P-C4'-P energy: -9.009 tors. eta vs tors. theta energy: -28.488 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -309.929435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.929435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.133311 (E_RNA) where: Base-Base interactions energy: -214.123 where: short stacking energy: -90.985 Base-Backbone interact. energy: -0.123 local terms energy: -95.887782 where: bonds (distance) C4'-P energy: -18.470 bonds (distance) P-C4' energy: -17.754 flat angles C4'-P-C4' energy: -19.631 flat angles P-C4'-P energy: -14.000 tors. eta vs tors. theta energy: -26.033 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: 8 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -282.808577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.808577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.367382 (E_RNA) where: Base-Base interactions energy: -195.364 where: short stacking energy: -81.609 Base-Backbone interact. energy: -0.159 local terms energy: -87.844598 where: bonds (distance) C4'-P energy: -16.698 bonds (distance) P-C4' energy: -14.753 flat angles C4'-P-C4' energy: -17.225 flat angles P-C4'-P energy: -11.193 tors. eta vs tors. theta energy: -27.976 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -280.380763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.380763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.997644 (E_RNA) where: Base-Base interactions energy: -188.293 where: short stacking energy: -79.204 Base-Backbone interact. energy: -0.792 local terms energy: -91.913013 where: bonds (distance) C4'-P energy: -15.571 bonds (distance) P-C4' energy: -20.159 flat angles C4'-P-C4' energy: -19.165 flat angles P-C4'-P energy: -13.241 tors. eta vs tors. theta energy: -23.778 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -284.602462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.602462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.640598 (E_RNA) where: Base-Base interactions energy: -192.832 where: short stacking energy: -85.089 Base-Backbone interact. energy: -0.192 local terms energy: -91.616514 where: bonds (distance) C4'-P energy: -14.087 bonds (distance) P-C4' energy: -19.603 flat angles C4'-P-C4' energy: -19.020 flat angles P-C4'-P energy: -10.142 tors. eta vs tors. theta energy: -28.766 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: 7, replica: 5 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -289.093923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.093923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.305738 (E_RNA) where: Base-Base interactions energy: -200.028 where: short stacking energy: -89.426 Base-Backbone interact. energy: -0.001 local terms energy: -89.276687 where: bonds (distance) C4'-P energy: -15.935 bonds (distance) P-C4' energy: -17.323 flat angles C4'-P-C4' energy: -19.366 flat angles P-C4'-P energy: -10.785 tors. eta vs tors. theta energy: -25.868 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: 6 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -275.688700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.688700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.705628 (E_RNA) where: Base-Base interactions energy: -193.042 where: short stacking energy: -82.331 Base-Backbone interact. energy: -0.291 local terms energy: -82.372672 where: bonds (distance) C4'-P energy: -13.053 bonds (distance) P-C4' energy: -17.056 flat angles C4'-P-C4' energy: -18.167 flat angles P-C4'-P energy: -9.610 tors. eta vs tors. theta energy: -24.486 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: 7 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -263.004089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.004089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.032139 (E_RNA) where: Base-Base interactions energy: -191.073 where: short stacking energy: -78.328 Base-Backbone interact. energy: -0.015 local terms energy: -71.944062 where: bonds (distance) C4'-P energy: -10.092 bonds (distance) P-C4' energy: -17.229 flat angles C4'-P-C4' energy: -16.806 flat angles P-C4'-P energy: -6.641 tors. eta vs tors. theta energy: -21.177 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: 10, replica: 2 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -264.474298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.474298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.876014 (E_RNA) where: Base-Base interactions energy: -183.130 where: short stacking energy: -79.495 Base-Backbone interact. energy: -0.610 local terms energy: -81.135783 where: bonds (distance) C4'-P energy: -10.910 bonds (distance) P-C4' energy: -17.269 flat angles C4'-P-C4' energy: -15.705 flat angles P-C4'-P energy: -9.674 tors. eta vs tors. theta energy: -27.578 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: 1, replica: 9 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -301.856387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.856387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.944395 (E_RNA) where: Base-Base interactions energy: -203.949 where: short stacking energy: -86.463 Base-Backbone interact. energy: -0.084 local terms energy: -97.911721 where: bonds (distance) C4'-P energy: -19.251 bonds (distance) P-C4' energy: -16.254 flat angles C4'-P-C4' energy: -21.037 flat angles P-C4'-P energy: -13.225 tors. eta vs tors. theta energy: -28.144 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -298.108820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.108820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.237499 (E_RNA) where: Base-Base interactions energy: -211.741 where: short stacking energy: -92.566 Base-Backbone interact. energy: -0.578 local terms energy: -85.918206 where: bonds (distance) C4'-P energy: -14.429 bonds (distance) P-C4' energy: -16.041 flat angles C4'-P-C4' energy: -18.929 flat angles P-C4'-P energy: -9.204 tors. eta vs tors. theta energy: -27.316 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -288.936521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.936521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.012208 (E_RNA) where: Base-Base interactions energy: -196.302 where: short stacking energy: -83.446 Base-Backbone interact. energy: 0.079 local terms energy: -92.789050 where: bonds (distance) C4'-P energy: -18.311 bonds (distance) P-C4' energy: -17.900 flat angles C4'-P-C4' energy: -19.116 flat angles P-C4'-P energy: -12.766 tors. eta vs tors. theta energy: -24.696 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -289.904818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.904818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.074709 (E_RNA) where: Base-Base interactions energy: -195.828 where: short stacking energy: -87.015 Base-Backbone interact. energy: -0.093 local terms energy: -94.153852 where: bonds (distance) C4'-P energy: -13.792 bonds (distance) P-C4' energy: -18.368 flat angles C4'-P-C4' energy: -20.719 flat angles P-C4'-P energy: -12.877 tors. eta vs tors. theta energy: -28.399 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -289.996262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.996262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.259950 (E_RNA) where: Base-Base interactions energy: -195.710 where: short stacking energy: -83.454 Base-Backbone interact. energy: 2.428 local terms energy: -96.977581 where: bonds (distance) C4'-P energy: -17.498 bonds (distance) P-C4' energy: -18.841 flat angles C4'-P-C4' energy: -20.210 flat angles P-C4'-P energy: -11.825 tors. eta vs tors. theta energy: -28.604 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -282.164046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.164046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.246147 (E_RNA) where: Base-Base interactions energy: -192.642 where: short stacking energy: -78.483 Base-Backbone interact. energy: -0.124 local terms energy: -89.479929 where: bonds (distance) C4'-P energy: -14.240 bonds (distance) P-C4' energy: -16.938 flat angles C4'-P-C4' energy: -20.719 flat angles P-C4'-P energy: -11.322 tors. eta vs tors. theta energy: -26.261 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -281.972435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.972435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.060608 (E_RNA) where: Base-Base interactions energy: -194.881 where: short stacking energy: -80.445 Base-Backbone interact. energy: -0.286 local terms energy: -86.893536 where: bonds (distance) C4'-P energy: -14.616 bonds (distance) P-C4' energy: -18.943 flat angles C4'-P-C4' energy: -19.100 flat angles P-C4'-P energy: -10.852 tors. eta vs tors. theta energy: -23.383 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -281.208936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.208936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.234954 (E_RNA) where: Base-Base interactions energy: -194.303 where: short stacking energy: -80.396 Base-Backbone interact. energy: -0.001 local terms energy: -86.930718 where: bonds (distance) C4'-P energy: -14.466 bonds (distance) P-C4' energy: -17.970 flat angles C4'-P-C4' energy: -17.462 flat angles P-C4'-P energy: -11.969 tors. eta vs tors. theta energy: -25.063 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -277.950852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.950852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.195939 (E_RNA) where: Base-Base interactions energy: -190.092 where: short stacking energy: -78.285 Base-Backbone interact. energy: -0.170 local terms energy: -87.934066 where: bonds (distance) C4'-P energy: -18.446 bonds (distance) P-C4' energy: -13.804 flat angles C4'-P-C4' energy: -18.845 flat angles P-C4'-P energy: -9.633 tors. eta vs tors. theta energy: -27.207 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: 287 Temperature: 1.350000 Total energy: -253.777035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.777035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.168496 (E_RNA) where: Base-Base interactions energy: -176.694 where: short stacking energy: -73.878 Base-Backbone interact. energy: -0.000 local terms energy: -77.474107 where: bonds (distance) C4'-P energy: -8.708 bonds (distance) P-C4' energy: -16.582 flat angles C4'-P-C4' energy: -16.938 flat angles P-C4'-P energy: -10.060 tors. eta vs tors. theta energy: -25.186 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -307.381864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.381864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.529782 (E_RNA) where: Base-Base interactions energy: -205.120 where: short stacking energy: -88.711 Base-Backbone interact. energy: -0.001 local terms energy: -102.408968 where: bonds (distance) C4'-P energy: -20.270 bonds (distance) P-C4' energy: -19.424 flat angles C4'-P-C4' energy: -22.103 flat angles P-C4'-P energy: -12.838 tors. eta vs tors. theta energy: -27.775 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: 9 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -297.325458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.325458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.611657 (E_RNA) where: Base-Base interactions energy: -206.131 where: short stacking energy: -87.387 Base-Backbone interact. energy: -0.019 local terms energy: -91.461010 where: bonds (distance) C4'-P energy: -18.953 bonds (distance) P-C4' energy: -21.515 flat angles C4'-P-C4' energy: -17.085 flat angles P-C4'-P energy: -10.239 tors. eta vs tors. theta energy: -23.668 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -298.443601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.443601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.600122 (E_RNA) where: Base-Base interactions energy: -203.353 where: short stacking energy: -83.941 Base-Backbone interact. energy: 0.247 local terms energy: -95.494279 where: bonds (distance) C4'-P energy: -17.790 bonds (distance) P-C4' energy: -19.446 flat angles C4'-P-C4' energy: -20.687 flat angles P-C4'-P energy: -11.463 tors. eta vs tors. theta energy: -26.108 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -291.675986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.675986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.806561 (E_RNA) where: Base-Base interactions energy: -194.593 where: short stacking energy: -83.487 Base-Backbone interact. energy: -0.054 local terms energy: -97.159444 where: bonds (distance) C4'-P energy: -16.670 bonds (distance) P-C4' energy: -19.547 flat angles C4'-P-C4' energy: -20.101 flat angles P-C4'-P energy: -12.481 tors. eta vs tors. theta energy: -28.360 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -278.678159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.678159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.059295 (E_RNA) where: Base-Base interactions energy: -185.491 where: short stacking energy: -75.979 Base-Backbone interact. energy: -0.473 local terms energy: -93.095133 where: bonds (distance) C4'-P energy: -17.198 bonds (distance) P-C4' energy: -17.731 flat angles C4'-P-C4' energy: -16.116 flat angles P-C4'-P energy: -15.126 tors. eta vs tors. theta energy: -26.924 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -286.067576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.067576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.403601 (E_RNA) where: Base-Base interactions energy: -194.175 where: short stacking energy: -81.475 Base-Backbone interact. energy: 0.171 local terms energy: -92.400101 where: bonds (distance) C4'-P energy: -17.357 bonds (distance) P-C4' energy: -18.597 flat angles C4'-P-C4' energy: -20.084 flat angles P-C4'-P energy: -12.653 tors. eta vs tors. theta energy: -23.708 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: 7, replica: 10 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -280.293111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.293111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.356642 (E_RNA) where: Base-Base interactions energy: -197.491 where: short stacking energy: -83.840 Base-Backbone interact. energy: -0.001 local terms energy: -82.864936 where: bonds (distance) C4'-P energy: -17.282 bonds (distance) P-C4' energy: -14.207 flat angles C4'-P-C4' energy: -17.586 flat angles P-C4'-P energy: -7.760 tors. eta vs tors. theta energy: -26.031 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -273.937813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.937813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.169407 (E_RNA) where: Base-Base interactions energy: -187.951 where: short stacking energy: -78.916 Base-Backbone interact. energy: -0.031 local terms energy: -86.186991 where: bonds (distance) C4'-P energy: -15.537 bonds (distance) P-C4' energy: -19.146 flat angles C4'-P-C4' energy: -15.744 flat angles P-C4'-P energy: -14.250 tors. eta vs tors. theta energy: -21.510 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -262.635257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.635257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.660613 (E_RNA) where: Base-Base interactions energy: -188.508 where: short stacking energy: -78.179 Base-Backbone interact. energy: 0.146 local terms energy: -74.299346 where: bonds (distance) C4'-P energy: -19.256 bonds (distance) P-C4' energy: -12.756 flat angles C4'-P-C4' energy: -11.194 flat angles P-C4'-P energy: -9.416 tors. eta vs tors. theta energy: -21.678 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: 10, replica: 6 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -269.740958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.740958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.949256 (E_RNA) where: Base-Base interactions energy: -186.400 where: short stacking energy: -78.394 Base-Backbone interact. energy: -0.378 local terms energy: -83.171034 where: bonds (distance) C4'-P energy: -10.752 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -17.120 flat angles P-C4'-P energy: -12.200 tors. eta vs tors. theta energy: -24.242 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: 1 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -306.214154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.214154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.359091 (E_RNA) where: Base-Base interactions energy: -212.191 where: short stacking energy: -92.882 Base-Backbone interact. energy: -0.471 local terms energy: -93.697170 where: bonds (distance) C4'-P energy: -17.384 bonds (distance) P-C4' energy: -18.330 flat angles C4'-P-C4' energy: -21.856 flat angles P-C4'-P energy: -7.668 tors. eta vs tors. theta energy: -28.460 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: 289 Temperature: 0.950000 Total energy: -300.079974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.079974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.176208 (E_RNA) where: Base-Base interactions energy: -203.469 where: short stacking energy: -85.232 Base-Backbone interact. energy: -0.553 local terms energy: -96.153775 where: bonds (distance) C4'-P energy: -15.107 bonds (distance) P-C4' energy: -18.619 flat angles C4'-P-C4' energy: -20.532 flat angles P-C4'-P energy: -16.317 tors. eta vs tors. theta energy: -25.579 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: 9 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -294.580839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.580839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.614055 (E_RNA) where: Base-Base interactions energy: -197.599 where: short stacking energy: -82.646 Base-Backbone interact. energy: -0.004 local terms energy: -97.011321 where: bonds (distance) C4'-P energy: -19.310 bonds (distance) P-C4' energy: -18.252 flat angles C4'-P-C4' energy: -20.877 flat angles P-C4'-P energy: -13.057 tors. eta vs tors. theta energy: -25.516 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -293.015236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.015236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.041760 (E_RNA) where: Base-Base interactions energy: -200.621 where: short stacking energy: -80.250 Base-Backbone interact. energy: -0.004 local terms energy: -92.416640 where: bonds (distance) C4'-P energy: -18.395 bonds (distance) P-C4' energy: -20.642 flat angles C4'-P-C4' energy: -16.138 flat angles P-C4'-P energy: -12.193 tors. eta vs tors. theta energy: -25.049 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: 5, replica: 4 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -287.020877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.020877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.126601 (E_RNA) where: Base-Base interactions energy: -197.908 where: short stacking energy: -83.822 Base-Backbone interact. energy: -0.045 local terms energy: -89.173543 where: bonds (distance) C4'-P energy: -15.096 bonds (distance) P-C4' energy: -16.010 flat angles C4'-P-C4' energy: -17.541 flat angles P-C4'-P energy: -12.091 tors. eta vs tors. theta energy: -28.437 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -289.633283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.633283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.740353 (E_RNA) where: Base-Base interactions energy: -200.416 where: short stacking energy: -81.750 Base-Backbone interact. energy: -0.057 local terms energy: -89.267529 where: bonds (distance) C4'-P energy: -15.919 bonds (distance) P-C4' energy: -16.011 flat angles C4'-P-C4' energy: -20.285 flat angles P-C4'-P energy: -11.037 tors. eta vs tors. theta energy: -26.014 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -273.563125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.563125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.716327 (E_RNA) where: Base-Base interactions energy: -185.123 where: short stacking energy: -77.280 Base-Backbone interact. energy: -0.050 local terms energy: -88.543661 where: bonds (distance) C4'-P energy: -17.783 bonds (distance) P-C4' energy: -20.473 flat angles C4'-P-C4' energy: -14.145 flat angles P-C4'-P energy: -9.450 tors. eta vs tors. theta energy: -26.694 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: 2 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -280.601773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.601773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.720651 (E_RNA) where: Base-Base interactions energy: -191.922 where: short stacking energy: -80.719 Base-Backbone interact. energy: -0.000 local terms energy: -88.798187 where: bonds (distance) C4'-P energy: -13.788 bonds (distance) P-C4' energy: -19.721 flat angles C4'-P-C4' energy: -18.686 flat angles P-C4'-P energy: -10.068 tors. eta vs tors. theta energy: -26.536 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -273.729444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.729444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.754648 (E_RNA) where: Base-Base interactions energy: -186.522 where: short stacking energy: -76.816 Base-Backbone interact. energy: -0.699 local terms energy: -86.533135 where: bonds (distance) C4'-P energy: -14.028 bonds (distance) P-C4' energy: -14.527 flat angles C4'-P-C4' energy: -20.075 flat angles P-C4'-P energy: -12.210 tors. eta vs tors. theta energy: -25.694 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: 10, replica: 6 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -262.095201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.095201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.536966 (E_RNA) where: Base-Base interactions energy: -183.860 where: short stacking energy: -80.024 Base-Backbone interact. energy: -0.644 local terms energy: -78.032518 where: bonds (distance) C4'-P energy: -14.213 bonds (distance) P-C4' energy: -12.892 flat angles C4'-P-C4' energy: -15.750 flat angles P-C4'-P energy: -11.577 tors. eta vs tors. theta energy: -23.599 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -304.656648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.656648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.801449 (E_RNA) where: Base-Base interactions energy: -211.507 where: short stacking energy: -91.505 Base-Backbone interact. energy: -0.077 local terms energy: -93.218331 where: bonds (distance) C4'-P energy: -13.625 bonds (distance) P-C4' energy: -19.520 flat angles C4'-P-C4' energy: -21.201 flat angles P-C4'-P energy: -12.619 tors. eta vs tors. theta energy: -26.252 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: 290 Temperature: 0.950000 Total energy: -300.238983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.238983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.268560 (E_RNA) where: Base-Base interactions energy: -203.645 where: short stacking energy: -85.695 Base-Backbone interact. energy: 1.520 local terms energy: -98.143516 where: bonds (distance) C4'-P energy: -18.164 bonds (distance) P-C4' energy: -18.984 flat angles C4'-P-C4' energy: -19.474 flat angles P-C4'-P energy: -16.201 tors. eta vs tors. theta energy: -25.321 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: 5 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -294.526604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.526604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.560768 (E_RNA) where: Base-Base interactions energy: -201.141 where: short stacking energy: -89.844 Base-Backbone interact. energy: -0.080 local terms energy: -93.339366 where: bonds (distance) C4'-P energy: -13.352 bonds (distance) P-C4' energy: -19.937 flat angles C4'-P-C4' energy: -18.505 flat angles P-C4'-P energy: -15.032 tors. eta vs tors. theta energy: -26.513 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -286.553512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.553512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.588893 (E_RNA) where: Base-Base interactions energy: -190.321 where: short stacking energy: -83.359 Base-Backbone interact. energy: -0.302 local terms energy: -95.966350 where: bonds (distance) C4'-P energy: -15.257 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -21.101 flat angles P-C4'-P energy: -12.804 tors. eta vs tors. theta energy: -27.049 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: 5, replica: 4 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -292.780471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.780471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.820805 (E_RNA) where: Base-Base interactions energy: -206.692 where: short stacking energy: -85.348 Base-Backbone interact. energy: -0.581 local terms energy: -85.547101 where: bonds (distance) C4'-P energy: -14.657 bonds (distance) P-C4' energy: -16.285 flat angles C4'-P-C4' energy: -20.665 flat angles P-C4'-P energy: -6.474 tors. eta vs tors. theta energy: -27.468 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: 6, replica: 10 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -279.963819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.963819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.092511 (E_RNA) where: Base-Base interactions energy: -188.802 where: short stacking energy: -82.029 Base-Backbone interact. energy: -0.096 local terms energy: -91.195373 where: bonds (distance) C4'-P energy: -16.751 bonds (distance) P-C4' energy: -15.449 flat angles C4'-P-C4' energy: -18.744 flat angles P-C4'-P energy: -13.623 tors. eta vs tors. theta energy: -26.628 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -276.632635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.632635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.809896 (E_RNA) where: Base-Base interactions energy: -196.280 where: short stacking energy: -82.299 Base-Backbone interact. energy: -0.102 local terms energy: -80.428048 where: bonds (distance) C4'-P energy: -13.948 bonds (distance) P-C4' energy: -17.262 flat angles C4'-P-C4' energy: -12.071 flat angles P-C4'-P energy: -8.844 tors. eta vs tors. theta energy: -28.302 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -272.831832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.831832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.216771 (E_RNA) where: Base-Base interactions energy: -188.491 where: short stacking energy: -83.534 Base-Backbone interact. energy: -0.000 local terms energy: -84.725050 where: bonds (distance) C4'-P energy: -11.245 bonds (distance) P-C4' energy: -15.511 flat angles C4'-P-C4' energy: -18.340 flat angles P-C4'-P energy: -13.118 tors. eta vs tors. theta energy: -26.510 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: 7 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -270.342911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.342911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.702799 (E_RNA) where: Base-Base interactions energy: -194.468 where: short stacking energy: -85.032 Base-Backbone interact. energy: -0.082 local terms energy: -76.152973 where: bonds (distance) C4'-P energy: -6.003 bonds (distance) P-C4' energy: -18.375 flat angles C4'-P-C4' energy: -17.304 flat angles P-C4'-P energy: -10.129 tors. eta vs tors. theta energy: -24.342 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -267.516498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.516498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.770635 (E_RNA) where: Base-Base interactions energy: -184.449 where: short stacking energy: -72.734 Base-Backbone interact. energy: -0.290 local terms energy: -83.031414 where: bonds (distance) C4'-P energy: -16.833 bonds (distance) P-C4' energy: -19.196 flat angles C4'-P-C4' energy: -17.226 flat angles P-C4'-P energy: -6.623 tors. eta vs tors. theta energy: -23.154 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: 1, replica: 1 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -301.271358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.271358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.324250 (E_RNA) where: Base-Base interactions energy: -206.798 where: short stacking energy: -85.030 Base-Backbone interact. energy: -0.004 local terms energy: -94.521927 where: bonds (distance) C4'-P energy: -16.512 bonds (distance) P-C4' energy: -18.315 flat angles C4'-P-C4' energy: -19.606 flat angles P-C4'-P energy: -14.220 tors. eta vs tors. theta energy: -25.869 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: 291 Temperature: 0.950000 Total energy: -302.189579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.189579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.217172 (E_RNA) where: Base-Base interactions energy: -209.331 where: short stacking energy: -92.849 Base-Backbone interact. energy: -0.349 local terms energy: -92.536720 where: bonds (distance) C4'-P energy: -17.912 bonds (distance) P-C4' energy: -15.605 flat angles C4'-P-C4' energy: -20.421 flat angles P-C4'-P energy: -10.054 tors. eta vs tors. theta energy: -28.545 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -298.321603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.321603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.337293 (E_RNA) where: Base-Base interactions energy: -205.568 where: short stacking energy: -88.746 Base-Backbone interact. energy: -0.014 local terms energy: -92.754672 where: bonds (distance) C4'-P energy: -13.781 bonds (distance) P-C4' energy: -17.660 flat angles C4'-P-C4' energy: -21.150 flat angles P-C4'-P energy: -13.005 tors. eta vs tors. theta energy: -27.158 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: 4, replica: 9 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -289.658538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.658538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.817722 (E_RNA) where: Base-Base interactions energy: -196.734 where: short stacking energy: -86.297 Base-Backbone interact. energy: -0.274 local terms energy: -92.809706 where: bonds (distance) C4'-P energy: -17.144 bonds (distance) P-C4' energy: -18.288 flat angles C4'-P-C4' energy: -18.025 flat angles P-C4'-P energy: -14.784 tors. eta vs tors. theta energy: -24.569 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -286.703517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.703517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.929822 (E_RNA) where: Base-Base interactions energy: -203.541 where: short stacking energy: -85.555 Base-Backbone interact. energy: -0.001 local terms energy: -83.387410 where: bonds (distance) C4'-P energy: -15.948 bonds (distance) P-C4' energy: -12.867 flat angles C4'-P-C4' energy: -20.486 flat angles P-C4'-P energy: -9.461 tors. eta vs tors. theta energy: -24.627 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: 8 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -279.376038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.376038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.534274 (E_RNA) where: Base-Base interactions energy: -197.760 where: short stacking energy: -85.435 Base-Backbone interact. energy: -0.003 local terms energy: -81.771286 where: bonds (distance) C4'-P energy: -12.033 bonds (distance) P-C4' energy: -16.180 flat angles C4'-P-C4' energy: -15.056 flat angles P-C4'-P energy: -12.456 tors. eta vs tors. theta energy: -26.047 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -272.961030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.961030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.040382 (E_RNA) where: Base-Base interactions energy: -187.565 where: short stacking energy: -82.340 Base-Backbone interact. energy: -0.243 local terms energy: -85.232681 where: bonds (distance) C4'-P energy: -16.200 bonds (distance) P-C4' energy: -18.538 flat angles C4'-P-C4' energy: -15.475 flat angles P-C4'-P energy: -10.109 tors. eta vs tors. theta energy: -24.910 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -281.836132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.836132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.086721 (E_RNA) where: Base-Base interactions energy: -203.336 where: short stacking energy: -86.654 Base-Backbone interact. energy: -0.595 local terms energy: -78.155591 where: bonds (distance) C4'-P energy: -14.402 bonds (distance) P-C4' energy: -14.534 flat angles C4'-P-C4' energy: -15.548 flat angles P-C4'-P energy: -7.948 tors. eta vs tors. theta energy: -25.724 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: 2 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -271.039872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.039872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.468397 (E_RNA) where: Base-Base interactions energy: -189.367 where: short stacking energy: -79.514 Base-Backbone interact. energy: -0.251 local terms energy: -81.849540 where: bonds (distance) C4'-P energy: -14.337 bonds (distance) P-C4' energy: -15.137 flat angles C4'-P-C4' energy: -16.214 flat angles P-C4'-P energy: -12.895 tors. eta vs tors. theta energy: -23.267 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: 6 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -267.060610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.060610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.416313 (E_RNA) where: Base-Base interactions energy: -189.398 where: short stacking energy: -83.861 Base-Backbone interact. energy: -0.850 local terms energy: -77.167667 where: bonds (distance) C4'-P energy: -6.154 bonds (distance) P-C4' energy: -17.348 flat angles C4'-P-C4' energy: -18.530 flat angles P-C4'-P energy: -9.432 tors. eta vs tors. theta energy: -25.704 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -305.183723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.183723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.445842 (E_RNA) where: Base-Base interactions energy: -206.964 where: short stacking energy: -91.397 Base-Backbone interact. energy: -0.002 local terms energy: -98.480370 where: bonds (distance) C4'-P energy: -17.035 bonds (distance) P-C4' energy: -18.471 flat angles C4'-P-C4' energy: -20.841 flat angles P-C4'-P energy: -13.133 tors. eta vs tors. theta energy: -29.000 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: 1 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -301.499314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.499314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.529763 (E_RNA) where: Base-Base interactions energy: -209.491 where: short stacking energy: -89.941 Base-Backbone interact. energy: -0.101 local terms energy: -91.938462 where: bonds (distance) C4'-P energy: -16.181 bonds (distance) P-C4' energy: -15.628 flat angles C4'-P-C4' energy: -20.298 flat angles P-C4'-P energy: -10.662 tors. eta vs tors. theta energy: -29.171 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: 9 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -292.050283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.050283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.082717 (E_RNA) where: Base-Base interactions energy: -198.269 where: short stacking energy: -87.817 Base-Backbone interact. energy: -0.002 local terms energy: -93.811667 where: bonds (distance) C4'-P energy: -12.342 bonds (distance) P-C4' energy: -16.752 flat angles C4'-P-C4' energy: -21.127 flat angles P-C4'-P energy: -15.529 tors. eta vs tors. theta energy: -28.061 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: 5 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -292.681333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.681333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.069669 (E_RNA) where: Base-Base interactions energy: -202.172 where: short stacking energy: -86.785 Base-Backbone interact. energy: -0.004 local terms energy: -90.893485 where: bonds (distance) C4'-P energy: -19.988 bonds (distance) P-C4' energy: -16.972 flat angles C4'-P-C4' energy: -17.808 flat angles P-C4'-P energy: -11.746 tors. eta vs tors. theta energy: -24.379 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -278.707281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.707281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.906651 (E_RNA) where: Base-Base interactions energy: -195.517 where: short stacking energy: -85.501 Base-Backbone interact. energy: -0.581 local terms energy: -82.808475 where: bonds (distance) C4'-P energy: -18.213 bonds (distance) P-C4' energy: -11.022 flat angles C4'-P-C4' energy: -18.893 flat angles P-C4'-P energy: -7.563 tors. eta vs tors. theta energy: -27.118 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -277.930805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.930805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.142350 (E_RNA) where: Base-Base interactions energy: -194.871 where: short stacking energy: -79.727 Base-Backbone interact. energy: -0.112 local terms energy: -83.159112 where: bonds (distance) C4'-P energy: -18.689 bonds (distance) P-C4' energy: -16.731 flat angles C4'-P-C4' energy: -13.571 flat angles P-C4'-P energy: -7.662 tors. eta vs tors. theta energy: -26.507 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -283.794546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.794546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.957725 (E_RNA) where: Base-Base interactions energy: -200.226 where: short stacking energy: -89.020 Base-Backbone interact. energy: -0.725 local terms energy: -83.006551 where: bonds (distance) C4'-P energy: -16.805 bonds (distance) P-C4' energy: -13.641 flat angles C4'-P-C4' energy: -14.829 flat angles P-C4'-P energy: -10.547 tors. eta vs tors. theta energy: -27.184 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -277.869081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.869081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.236393 (E_RNA) where: Base-Base interactions energy: -184.998 where: short stacking energy: -81.807 Base-Backbone interact. energy: -0.038 local terms energy: -93.200551 where: bonds (distance) C4'-P energy: -18.754 bonds (distance) P-C4' energy: -17.814 flat angles C4'-P-C4' energy: -18.272 flat angles P-C4'-P energy: -11.228 tors. eta vs tors. theta energy: -27.133 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -272.513923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.513923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.895114 (E_RNA) where: Base-Base interactions energy: -188.185 where: short stacking energy: -75.604 Base-Backbone interact. energy: -0.477 local terms energy: -84.232876 where: bonds (distance) C4'-P energy: -12.589 bonds (distance) P-C4' energy: -17.090 flat angles C4'-P-C4' energy: -18.526 flat angles P-C4'-P energy: -12.232 tors. eta vs tors. theta energy: -23.795 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: 2 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -268.189628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.189628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.472903 (E_RNA) where: Base-Base interactions energy: -181.346 where: short stacking energy: -74.007 Base-Backbone interact. energy: -0.044 local terms energy: -87.082671 where: bonds (distance) C4'-P energy: -16.478 bonds (distance) P-C4' energy: -18.533 flat angles C4'-P-C4' energy: -17.502 flat angles P-C4'-P energy: -8.197 tors. eta vs tors. theta energy: -26.374 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: 3 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -302.980218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.980218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.996303 (E_RNA) where: Base-Base interactions energy: -214.944 where: short stacking energy: -90.270 Base-Backbone interact. energy: -0.411 local terms energy: -87.640850 where: bonds (distance) C4'-P energy: -16.100 bonds (distance) P-C4' energy: -16.342 flat angles C4'-P-C4' energy: -21.016 flat angles P-C4'-P energy: -6.254 tors. eta vs tors. theta energy: -27.929 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -297.703512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.703512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.080244 (E_RNA) where: Base-Base interactions energy: -208.518 where: short stacking energy: -87.102 Base-Backbone interact. energy: -0.006 local terms energy: -89.556490 where: bonds (distance) C4'-P energy: -13.714 bonds (distance) P-C4' energy: -16.582 flat angles C4'-P-C4' energy: -18.951 flat angles P-C4'-P energy: -11.278 tors. eta vs tors. theta energy: -29.032 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: 3, replica: 1 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -291.362155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.362155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.524539 (E_RNA) where: Base-Base interactions energy: -197.082 where: short stacking energy: -85.803 Base-Backbone interact. energy: -0.044 local terms energy: -94.397969 where: bonds (distance) C4'-P energy: -18.457 bonds (distance) P-C4' energy: -19.569 flat angles C4'-P-C4' energy: -19.722 flat angles P-C4'-P energy: -13.128 tors. eta vs tors. theta energy: -23.522 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: 8 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -287.827576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.827576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.920062 (E_RNA) where: Base-Base interactions energy: -201.304 where: short stacking energy: -85.637 Base-Backbone interact. energy: 0.102 local terms energy: -86.718212 where: bonds (distance) C4'-P energy: -12.305 bonds (distance) P-C4' energy: -15.089 flat angles C4'-P-C4' energy: -19.756 flat angles P-C4'-P energy: -11.540 tors. eta vs tors. theta energy: -28.029 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -284.748587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.748587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.045368 (E_RNA) where: Base-Base interactions energy: -189.092 where: short stacking energy: -85.863 Base-Backbone interact. energy: -0.011 local terms energy: -95.942898 where: bonds (distance) C4'-P energy: -19.712 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -17.555 flat angles P-C4'-P energy: -13.850 tors. eta vs tors. theta energy: -25.971 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -280.089071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.089071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.475989 (E_RNA) where: Base-Base interactions energy: -189.553 where: short stacking energy: -86.639 Base-Backbone interact. energy: -0.115 local terms energy: -90.808196 where: bonds (distance) C4'-P energy: -14.160 bonds (distance) P-C4' energy: -19.489 flat angles C4'-P-C4' energy: -18.086 flat angles P-C4'-P energy: -12.058 tors. eta vs tors. theta energy: -27.015 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: 7 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -275.970493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.970493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.002833 (E_RNA) where: Base-Base interactions energy: -190.101 where: short stacking energy: -78.141 Base-Backbone interact. energy: -0.063 local terms energy: -85.838398 where: bonds (distance) C4'-P energy: -15.724 bonds (distance) P-C4' energy: -15.795 flat angles C4'-P-C4' energy: -18.323 flat angles P-C4'-P energy: -13.674 tors. eta vs tors. theta energy: -22.322 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: 8, replica: 6 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -269.916090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.916090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.232561 (E_RNA) where: Base-Base interactions energy: -181.790 where: short stacking energy: -78.318 Base-Backbone interact. energy: -0.236 local terms energy: -88.206168 where: bonds (distance) C4'-P energy: -19.906 bonds (distance) P-C4' energy: -19.534 flat angles C4'-P-C4' energy: -16.827 flat angles P-C4'-P energy: -5.079 tors. eta vs tors. theta energy: -26.861 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: 10 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -270.845486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.845486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.111174 (E_RNA) where: Base-Base interactions energy: -188.947 where: short stacking energy: -82.908 Base-Backbone interact. energy: 1.019 local terms energy: -83.183054 where: bonds (distance) C4'-P energy: -12.583 bonds (distance) P-C4' energy: -16.882 flat angles C4'-P-C4' energy: -13.663 flat angles P-C4'-P energy: -13.159 tors. eta vs tors. theta energy: -26.895 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -263.134763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.134763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.380721 (E_RNA) where: Base-Base interactions energy: -185.806 where: short stacking energy: -78.243 Base-Backbone interact. energy: -0.000 local terms energy: -77.574315 where: bonds (distance) C4'-P energy: -12.364 bonds (distance) P-C4' energy: -15.741 flat angles C4'-P-C4' energy: -13.458 flat angles P-C4'-P energy: -9.369 tors. eta vs tors. theta energy: -26.643 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: 1, replica: 9 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -298.992678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.992678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.135012 (E_RNA) where: Base-Base interactions energy: -206.313 where: short stacking energy: -91.038 Base-Backbone interact. energy: -0.190 local terms energy: -92.631945 where: bonds (distance) C4'-P energy: -16.289 bonds (distance) P-C4' energy: -20.082 flat angles C4'-P-C4' energy: -18.199 flat angles P-C4'-P energy: -12.109 tors. eta vs tors. theta energy: -25.953 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -298.558236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.558236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.568337 (E_RNA) where: Base-Base interactions energy: -204.519 where: short stacking energy: -90.286 Base-Backbone interact. energy: -0.074 local terms energy: -93.975971 where: bonds (distance) C4'-P energy: -14.528 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -21.456 flat angles P-C4'-P energy: -12.919 tors. eta vs tors. theta energy: -29.677 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -297.068331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.068331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.121419 (E_RNA) where: Base-Base interactions energy: -203.890 where: short stacking energy: -87.401 Base-Backbone interact. energy: -0.000 local terms energy: -93.230931 where: bonds (distance) C4'-P energy: -13.957 bonds (distance) P-C4' energy: -15.361 flat angles C4'-P-C4' energy: -21.084 flat angles P-C4'-P energy: -15.886 tors. eta vs tors. theta energy: -26.943 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -287.889266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.889266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.217598 (E_RNA) where: Base-Base interactions energy: -200.748 where: short stacking energy: -86.621 Base-Backbone interact. energy: -0.365 local terms energy: -87.104929 where: bonds (distance) C4'-P energy: -14.715 bonds (distance) P-C4' energy: -20.434 flat angles C4'-P-C4' energy: -16.125 flat angles P-C4'-P energy: -8.655 tors. eta vs tors. theta energy: -27.175 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -286.136952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.136952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.398909 (E_RNA) where: Base-Base interactions energy: -192.691 where: short stacking energy: -80.063 Base-Backbone interact. energy: -0.092 local terms energy: -93.615788 where: bonds (distance) C4'-P energy: -18.606 bonds (distance) P-C4' energy: -16.300 flat angles C4'-P-C4' energy: -18.548 flat angles P-C4'-P energy: -12.394 tors. eta vs tors. theta energy: -27.768 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: 5 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -281.221058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.221058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.228511 (E_RNA) where: Base-Base interactions energy: -189.876 where: short stacking energy: -78.695 Base-Backbone interact. energy: 0.596 local terms energy: -91.948750 where: bonds (distance) C4'-P energy: -19.710 bonds (distance) P-C4' energy: -13.425 flat angles C4'-P-C4' energy: -19.114 flat angles P-C4'-P energy: -13.033 tors. eta vs tors. theta energy: -26.666 Dist. restrs. and SS energy: 0.007 (S_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: 294 Temperature: 1.200000 Total energy: -274.986534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.986534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.036608 (E_RNA) where: Base-Base interactions energy: -191.806 where: short stacking energy: -76.794 Base-Backbone interact. energy: -0.008 local terms energy: -83.222560 where: bonds (distance) C4'-P energy: -12.534 bonds (distance) P-C4' energy: -17.895 flat angles C4'-P-C4' energy: -16.942 flat angles P-C4'-P energy: -10.430 tors. eta vs tors. theta energy: -25.420 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: 8, replica: 6 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -243.152442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.152442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.317667 (E_RNA) where: Base-Base interactions energy: -162.520 where: short stacking energy: -68.179 Base-Backbone interact. energy: -0.003 local terms energy: -80.795122 where: bonds (distance) C4'-P energy: -17.218 bonds (distance) P-C4' energy: -16.600 flat angles C4'-P-C4' energy: -19.745 flat angles P-C4'-P energy: -8.027 tors. eta vs tors. theta energy: -19.205 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: 2 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -267.671010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.671010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.934308 (E_RNA) where: Base-Base interactions energy: -190.665 where: short stacking energy: -85.602 Base-Backbone interact. energy: -0.006 local terms energy: -77.263008 where: bonds (distance) C4'-P energy: -14.380 bonds (distance) P-C4' energy: -13.026 flat angles C4'-P-C4' energy: -11.853 flat angles P-C4'-P energy: -12.851 tors. eta vs tors. theta energy: -25.153 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: 10 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -252.361680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.361680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.587041 (E_RNA) where: Base-Base interactions energy: -167.853 where: short stacking energy: -71.762 Base-Backbone interact. energy: -0.021 local terms energy: -84.713502 where: bonds (distance) C4'-P energy: -14.682 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -16.280 flat angles P-C4'-P energy: -10.520 tors. eta vs tors. theta energy: -23.687 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: 1, replica: 9 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -301.110748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.110748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.654500 (E_RNA) where: Base-Base interactions energy: -204.688 where: short stacking energy: -86.293 Base-Backbone interact. energy: -0.099 local terms energy: -96.868041 where: bonds (distance) C4'-P energy: -16.391 bonds (distance) P-C4' energy: -18.002 flat angles C4'-P-C4' energy: -20.972 flat angles P-C4'-P energy: -14.470 tors. eta vs tors. theta energy: -27.033 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: 295 Temperature: 0.950000 Total energy: -297.863609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.863609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.908058 (E_RNA) where: Base-Base interactions energy: -206.701 where: short stacking energy: -90.534 Base-Backbone interact. energy: 0.389 local terms energy: -91.596267 where: bonds (distance) C4'-P energy: -20.688 bonds (distance) P-C4' energy: -17.739 flat angles C4'-P-C4' energy: -17.338 flat angles P-C4'-P energy: -11.156 tors. eta vs tors. theta energy: -24.676 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: 295 Temperature: 1.000000 Total energy: -296.677805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.677805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.800955 (E_RNA) where: Base-Base interactions energy: -199.879 where: short stacking energy: -85.025 Base-Backbone interact. energy: -0.575 local terms energy: -96.346484 where: bonds (distance) C4'-P energy: -14.738 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -21.694 flat angles P-C4'-P energy: -11.643 tors. eta vs tors. theta energy: -27.459 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: 4 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -285.453882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.453882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.467864 (E_RNA) where: Base-Base interactions energy: -203.135 where: short stacking energy: -88.695 Base-Backbone interact. energy: -0.109 local terms energy: -82.223895 where: bonds (distance) C4'-P energy: -13.759 bonds (distance) P-C4' energy: -16.818 flat angles C4'-P-C4' energy: -18.188 flat angles P-C4'-P energy: -8.434 tors. eta vs tors. theta energy: -25.025 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -284.684677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.684677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.732470 (E_RNA) where: Base-Base interactions energy: -193.902 where: short stacking energy: -79.188 Base-Backbone interact. energy: -0.447 local terms energy: -90.383182 where: bonds (distance) C4'-P energy: -17.659 bonds (distance) P-C4' energy: -15.005 flat angles C4'-P-C4' energy: -16.217 flat angles P-C4'-P energy: -15.956 tors. eta vs tors. theta energy: -25.546 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -279.281544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.281544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.487106 (E_RNA) where: Base-Base interactions energy: -197.736 where: short stacking energy: -87.863 Base-Backbone interact. energy: 0.252 local terms energy: -82.003379 where: bonds (distance) C4'-P energy: -16.963 bonds (distance) P-C4' energy: -15.799 flat angles C4'-P-C4' energy: -16.473 flat angles P-C4'-P energy: -7.502 tors. eta vs tors. theta energy: -25.267 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -273.785638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.785638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.064395 (E_RNA) where: Base-Base interactions energy: -190.990 where: short stacking energy: -79.587 Base-Backbone interact. energy: -0.544 local terms energy: -82.530625 where: bonds (distance) C4'-P energy: -12.487 bonds (distance) P-C4' energy: -15.594 flat angles C4'-P-C4' energy: -20.471 flat angles P-C4'-P energy: -8.903 tors. eta vs tors. theta energy: -25.076 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -266.130677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.130677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.419303 (E_RNA) where: Base-Base interactions energy: -193.468 where: short stacking energy: -77.953 Base-Backbone interact. energy: -0.660 local terms energy: -72.290881 where: bonds (distance) C4'-P energy: -14.399 bonds (distance) P-C4' energy: -5.994 flat angles C4'-P-C4' energy: -17.363 flat angles P-C4'-P energy: -10.386 tors. eta vs tors. theta energy: -24.149 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -259.518699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.518699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.001031 (E_RNA) where: Base-Base interactions energy: -183.803 where: short stacking energy: -80.373 Base-Backbone interact. energy: -0.000 local terms energy: -76.197667 where: bonds (distance) C4'-P energy: -17.501 bonds (distance) P-C4' energy: -16.330 flat angles C4'-P-C4' energy: -14.515 flat angles P-C4'-P energy: -2.974 tors. eta vs tors. theta energy: -24.877 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -266.958185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.958185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.108942 (E_RNA) where: Base-Base interactions energy: -181.523 where: short stacking energy: -77.178 Base-Backbone interact. energy: -0.770 local terms energy: -84.815474 where: bonds (distance) C4'-P energy: -8.707 bonds (distance) P-C4' energy: -17.575 flat angles C4'-P-C4' energy: -18.351 flat angles P-C4'-P energy: -14.968 tors. eta vs tors. theta energy: -25.215 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: 1, replica: 8 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -301.325932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.325932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.327822 (E_RNA) where: Base-Base interactions energy: -201.908 where: short stacking energy: -85.907 Base-Backbone interact. energy: -0.702 local terms energy: -98.717458 where: bonds (distance) C4'-P energy: -19.103 bonds (distance) P-C4' energy: -18.906 flat angles C4'-P-C4' energy: -20.309 flat angles P-C4'-P energy: -13.125 tors. eta vs tors. theta energy: -27.274 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -300.204801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.204801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.306869 (E_RNA) where: Base-Base interactions energy: -202.747 where: short stacking energy: -93.360 Base-Backbone interact. energy: -0.248 local terms energy: -97.312201 where: bonds (distance) C4'-P energy: -14.194 bonds (distance) P-C4' energy: -20.732 flat angles C4'-P-C4' energy: -20.304 flat angles P-C4'-P energy: -14.345 tors. eta vs tors. theta energy: -27.737 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: 296 Temperature: 1.000000 Total energy: -294.536608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.536608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.706484 (E_RNA) where: Base-Base interactions energy: -205.074 where: short stacking energy: -86.671 Base-Backbone interact. energy: -0.402 local terms energy: -89.229815 where: bonds (distance) C4'-P energy: -12.238 bonds (distance) P-C4' energy: -20.168 flat angles C4'-P-C4' energy: -16.720 flat angles P-C4'-P energy: -15.067 tors. eta vs tors. theta energy: -25.036 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: 3 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -287.680308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.680308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.919132 (E_RNA) where: Base-Base interactions energy: -200.667 where: short stacking energy: -87.352 Base-Backbone interact. energy: -0.001 local terms energy: -87.251295 where: bonds (distance) C4'-P energy: -16.793 bonds (distance) P-C4' energy: -15.812 flat angles C4'-P-C4' energy: -18.709 flat angles P-C4'-P energy: -10.458 tors. eta vs tors. theta energy: -25.479 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -283.117486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.117486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.554639 (E_RNA) where: Base-Base interactions energy: -196.253 where: short stacking energy: -80.555 Base-Backbone interact. energy: -0.662 local terms energy: -86.639562 where: bonds (distance) C4'-P energy: -16.700 bonds (distance) P-C4' energy: -14.767 flat angles C4'-P-C4' energy: -15.635 flat angles P-C4'-P energy: -13.002 tors. eta vs tors. theta energy: -26.535 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -287.640595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.640595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.653011 (E_RNA) where: Base-Base interactions energy: -201.741 where: short stacking energy: -89.037 Base-Backbone interact. energy: -0.099 local terms energy: -85.812880 where: bonds (distance) C4'-P energy: -12.292 bonds (distance) P-C4' energy: -14.960 flat angles C4'-P-C4' energy: -18.764 flat angles P-C4'-P energy: -13.901 tors. eta vs tors. theta energy: -25.897 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -281.767553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.767553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.186169 (E_RNA) where: Base-Base interactions energy: -192.835 where: short stacking energy: -87.475 Base-Backbone interact. energy: -0.024 local terms energy: -89.327966 where: bonds (distance) C4'-P energy: -15.338 bonds (distance) P-C4' energy: -15.081 flat angles C4'-P-C4' energy: -18.451 flat angles P-C4'-P energy: -13.423 tors. eta vs tors. theta energy: -27.036 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -277.949988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.949988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.156549 (E_RNA) where: Base-Base interactions energy: -195.521 where: short stacking energy: -84.750 Base-Backbone interact. energy: -0.003 local terms energy: -82.632719 where: bonds (distance) C4'-P energy: -14.791 bonds (distance) P-C4' energy: -11.050 flat angles C4'-P-C4' energy: -15.779 flat angles P-C4'-P energy: -14.823 tors. eta vs tors. theta energy: -26.190 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -267.721901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.721901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.046352 (E_RNA) where: Base-Base interactions energy: -182.173 where: short stacking energy: -76.024 Base-Backbone interact. energy: -0.166 local terms energy: -85.706926 where: bonds (distance) C4'-P energy: -18.387 bonds (distance) P-C4' energy: -15.902 flat angles C4'-P-C4' energy: -17.847 flat angles P-C4'-P energy: -7.849 tors. eta vs tors. theta energy: -25.721 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: 6 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -263.373138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.373138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.726432 (E_RNA) where: Base-Base interactions energy: -181.872 where: short stacking energy: -75.488 Base-Backbone interact. energy: -0.476 local terms energy: -81.377969 where: bonds (distance) C4'-P energy: -15.980 bonds (distance) P-C4' energy: -14.108 flat angles C4'-P-C4' energy: -16.361 flat angles P-C4'-P energy: -12.967 tors. eta vs tors. theta energy: -21.961 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: 1, replica: 8 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -303.309920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.309920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.320515 (E_RNA) where: Base-Base interactions energy: -207.862 where: short stacking energy: -87.596 Base-Backbone interact. energy: -0.003 local terms energy: -95.455931 where: bonds (distance) C4'-P energy: -17.095 bonds (distance) P-C4' energy: -19.721 flat angles C4'-P-C4' energy: -19.361 flat angles P-C4'-P energy: -14.600 tors. eta vs tors. theta energy: -24.679 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -297.341296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.341296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.414237 (E_RNA) where: Base-Base interactions energy: -202.623 where: short stacking energy: -89.663 Base-Backbone interact. energy: 0.212 local terms energy: -95.003097 where: bonds (distance) C4'-P energy: -18.606 bonds (distance) P-C4' energy: -17.631 flat angles C4'-P-C4' energy: -20.381 flat angles P-C4'-P energy: -12.929 tors. eta vs tors. theta energy: -25.456 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: 4 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -294.947617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.947617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.983099 (E_RNA) where: Base-Base interactions energy: -201.914 where: short stacking energy: -87.486 Base-Backbone interact. energy: -0.001 local terms energy: -93.067904 where: bonds (distance) C4'-P energy: -17.227 bonds (distance) P-C4' energy: -18.895 flat angles C4'-P-C4' energy: -15.929 flat angles P-C4'-P energy: -12.796 tors. eta vs tors. theta energy: -28.220 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -298.568047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.568047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.682996 (E_RNA) where: Base-Base interactions energy: -204.779 where: short stacking energy: -89.325 Base-Backbone interact. energy: -0.002 local terms energy: -93.901841 where: bonds (distance) C4'-P energy: -17.095 bonds (distance) P-C4' energy: -19.146 flat angles C4'-P-C4' energy: -18.195 flat angles P-C4'-P energy: -12.118 tors. eta vs tors. theta energy: -27.347 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -287.745678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.745678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.774340 (E_RNA) where: Base-Base interactions energy: -200.126 where: short stacking energy: -84.544 Base-Backbone interact. energy: 0.525 local terms energy: -88.172957 where: bonds (distance) C4'-P energy: -16.363 bonds (distance) P-C4' energy: -13.802 flat angles C4'-P-C4' energy: -22.223 flat angles P-C4'-P energy: -12.017 tors. eta vs tors. theta energy: -23.767 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -284.996620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.996620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.057945 (E_RNA) where: Base-Base interactions energy: -193.656 where: short stacking energy: -84.740 Base-Backbone interact. energy: -0.016 local terms energy: -91.385299 where: bonds (distance) C4'-P energy: -17.637 bonds (distance) P-C4' energy: -18.457 flat angles C4'-P-C4' energy: -19.425 flat angles P-C4'-P energy: -8.962 tors. eta vs tors. theta energy: -26.906 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -282.494311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.494311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.693199 (E_RNA) where: Base-Base interactions energy: -196.954 where: short stacking energy: -85.556 Base-Backbone interact. energy: -0.007 local terms energy: -85.731836 where: bonds (distance) C4'-P energy: -16.498 bonds (distance) P-C4' energy: -13.392 flat angles C4'-P-C4' energy: -20.569 flat angles P-C4'-P energy: -10.062 tors. eta vs tors. theta energy: -25.211 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: 2 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -273.392696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.392696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.623981 (E_RNA) where: Base-Base interactions energy: -195.973 where: short stacking energy: -87.775 Base-Backbone interact. energy: 0.788 local terms energy: -78.439447 where: bonds (distance) C4'-P energy: -16.036 bonds (distance) P-C4' energy: -8.208 flat angles C4'-P-C4' energy: -14.582 flat angles P-C4'-P energy: -12.347 tors. eta vs tors. theta energy: -27.267 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: 10 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -269.364024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.364024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.762351 (E_RNA) where: Base-Base interactions energy: -186.416 where: short stacking energy: -84.289 Base-Backbone interact. energy: -0.084 local terms energy: -83.262331 where: bonds (distance) C4'-P energy: -16.872 bonds (distance) P-C4' energy: -15.606 flat angles C4'-P-C4' energy: -17.072 flat angles P-C4'-P energy: -10.437 tors. eta vs tors. theta energy: -23.274 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -245.757241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.757241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.374423 (E_RNA) where: Base-Base interactions energy: -163.480 where: short stacking energy: -69.010 Base-Backbone interact. energy: -0.020 local terms energy: -82.874758 where: bonds (distance) C4'-P energy: -17.886 bonds (distance) P-C4' energy: -16.509 flat angles C4'-P-C4' energy: -17.269 flat angles P-C4'-P energy: -9.767 tors. eta vs tors. theta energy: -21.444 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -299.701233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.701233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.740792 (E_RNA) where: Base-Base interactions energy: -205.289 where: short stacking energy: -88.700 Base-Backbone interact. energy: -0.116 local terms energy: -94.336471 where: bonds (distance) C4'-P energy: -17.338 bonds (distance) P-C4' energy: -18.480 flat angles C4'-P-C4' energy: -19.856 flat angles P-C4'-P energy: -15.207 tors. eta vs tors. theta energy: -23.455 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -298.559407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.559407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.836923 (E_RNA) where: Base-Base interactions energy: -205.430 where: short stacking energy: -87.590 Base-Backbone interact. energy: -0.003 local terms energy: -93.404194 where: bonds (distance) C4'-P energy: -18.739 bonds (distance) P-C4' energy: -15.346 flat angles C4'-P-C4' energy: -18.837 flat angles P-C4'-P energy: -13.430 tors. eta vs tors. theta energy: -27.053 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: 1 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -299.065178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.065178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.075424 (E_RNA) where: Base-Base interactions energy: -202.865 where: short stacking energy: -84.933 Base-Backbone interact. energy: -0.002 local terms energy: -96.208224 where: bonds (distance) C4'-P energy: -18.912 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -18.803 flat angles P-C4'-P energy: -12.119 tors. eta vs tors. theta energy: -25.666 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: 4, replica: 4 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -287.970595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.970595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.170739 (E_RNA) where: Base-Base interactions energy: -198.212 where: short stacking energy: -84.877 Base-Backbone interact. energy: -0.045 local terms energy: -89.913838 where: bonds (distance) C4'-P energy: -18.073 bonds (distance) P-C4' energy: -16.818 flat angles C4'-P-C4' energy: -18.629 flat angles P-C4'-P energy: -12.438 tors. eta vs tors. theta energy: -23.956 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -287.708236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.708236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.842443 (E_RNA) where: Base-Base interactions energy: -195.136 where: short stacking energy: -86.351 Base-Backbone interact. energy: -0.001 local terms energy: -92.705330 where: bonds (distance) C4'-P energy: -16.486 bonds (distance) P-C4' energy: -18.959 flat angles C4'-P-C4' energy: -20.687 flat angles P-C4'-P energy: -9.623 tors. eta vs tors. theta energy: -26.950 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: 3 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -286.491844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.491844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.720635 (E_RNA) where: Base-Base interactions energy: -194.686 where: short stacking energy: -83.270 Base-Backbone interact. energy: -0.005 local terms energy: -92.029547 where: bonds (distance) C4'-P energy: -19.862 bonds (distance) P-C4' energy: -14.117 flat angles C4'-P-C4' energy: -20.463 flat angles P-C4'-P energy: -12.601 tors. eta vs tors. theta energy: -24.987 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -280.464452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.464452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.513059 (E_RNA) where: Base-Base interactions energy: -193.143 where: short stacking energy: -86.004 Base-Backbone interact. energy: 0.462 local terms energy: -87.831477 where: bonds (distance) C4'-P energy: -14.913 bonds (distance) P-C4' energy: -18.272 flat angles C4'-P-C4' energy: -16.331 flat angles P-C4'-P energy: -13.451 tors. eta vs tors. theta energy: -24.864 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: 8, replica: 2 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -268.095289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.095289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.130171 (E_RNA) where: Base-Base interactions energy: -183.987 where: short stacking energy: -74.665 Base-Backbone interact. energy: -0.015 local terms energy: -84.128178 where: bonds (distance) C4'-P energy: -15.898 bonds (distance) P-C4' energy: -18.370 flat angles C4'-P-C4' energy: -15.944 flat angles P-C4'-P energy: -10.548 tors. eta vs tors. theta energy: -23.369 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: 9, replica: 10 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -270.807979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.807979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.862131 (E_RNA) where: Base-Base interactions energy: -188.456 where: short stacking energy: -80.174 Base-Backbone interact. energy: -0.101 local terms energy: -82.305195 where: bonds (distance) C4'-P energy: -12.818 bonds (distance) P-C4' energy: -15.074 flat angles C4'-P-C4' energy: -15.328 flat angles P-C4'-P energy: -13.077 tors. eta vs tors. theta energy: -26.007 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: 10, replica: 6 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -212.677594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.677594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.300555 (E_RNA) where: Base-Base interactions energy: -144.582 where: short stacking energy: -63.221 Base-Backbone interact. energy: -0.071 local terms energy: -73.648250 where: bonds (distance) C4'-P energy: -13.395 bonds (distance) P-C4' energy: -17.421 flat angles C4'-P-C4' energy: -16.189 flat angles P-C4'-P energy: -9.220 tors. eta vs tors. theta energy: -17.423 Dist. restrs. and SS energy: 5.623 (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: 9 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -303.528727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.528727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.730794 (E_RNA) where: Base-Base interactions energy: -207.306 where: short stacking energy: -90.631 Base-Backbone interact. energy: -0.146 local terms energy: -96.278497 where: bonds (distance) C4'-P energy: -19.950 bonds (distance) P-C4' energy: -17.753 flat angles C4'-P-C4' energy: -18.153 flat angles P-C4'-P energy: -11.441 tors. eta vs tors. theta energy: -28.982 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -299.522435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.522435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.627661 (E_RNA) where: Base-Base interactions energy: -203.961 where: short stacking energy: -86.893 Base-Backbone interact. energy: -0.042 local terms energy: -95.624332 where: bonds (distance) C4'-P energy: -20.034 bonds (distance) P-C4' energy: -17.157 flat angles C4'-P-C4' energy: -19.918 flat angles P-C4'-P energy: -15.553 tors. eta vs tors. theta energy: -22.963 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: 1 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -296.976305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.976305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.322085 (E_RNA) where: Base-Base interactions energy: -204.875 where: short stacking energy: -92.199 Base-Backbone interact. energy: -0.089 local terms energy: -92.358382 where: bonds (distance) C4'-P energy: -14.822 bonds (distance) P-C4' energy: -17.910 flat angles C4'-P-C4' energy: -20.135 flat angles P-C4'-P energy: -10.552 tors. eta vs tors. theta energy: -28.940 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -287.869179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.869179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.996297 (E_RNA) where: Base-Base interactions energy: -204.681 where: short stacking energy: -86.994 Base-Backbone interact. energy: -0.065 local terms energy: -83.250986 where: bonds (distance) C4'-P energy: -17.276 bonds (distance) P-C4' energy: -14.418 flat angles C4'-P-C4' energy: -14.906 flat angles P-C4'-P energy: -11.300 tors. eta vs tors. theta energy: -25.350 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: 5 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -279.274512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.274512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.302686 (E_RNA) where: Base-Base interactions energy: -197.273 where: short stacking energy: -84.307 Base-Backbone interact. energy: -0.500 local terms energy: -81.529191 where: bonds (distance) C4'-P energy: -11.035 bonds (distance) P-C4' energy: -17.224 flat angles C4'-P-C4' energy: -15.251 flat angles P-C4'-P energy: -12.735 tors. eta vs tors. theta energy: -25.284 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: 6, replica: 3 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -282.714099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.714099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.012433 (E_RNA) where: Base-Base interactions energy: -194.322 where: short stacking energy: -78.743 Base-Backbone interact. energy: -0.106 local terms energy: -88.584482 where: bonds (distance) C4'-P energy: -17.327 bonds (distance) P-C4' energy: -18.223 flat angles C4'-P-C4' energy: -17.314 flat angles P-C4'-P energy: -11.846 tors. eta vs tors. theta energy: -23.874 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -280.793445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.793445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.829057 (E_RNA) where: Base-Base interactions energy: -196.582 where: short stacking energy: -81.936 Base-Backbone interact. energy: -0.000 local terms energy: -84.246639 where: bonds (distance) C4'-P energy: -13.674 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -19.788 flat angles P-C4'-P energy: -9.352 tors. eta vs tors. theta energy: -24.354 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: 8, replica: 10 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -272.256721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.256721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.297311 (E_RNA) where: Base-Base interactions energy: -187.631 where: short stacking energy: -75.246 Base-Backbone interact. energy: -0.060 local terms energy: -84.605671 where: bonds (distance) C4'-P energy: -19.594 bonds (distance) P-C4' energy: -17.270 flat angles C4'-P-C4' energy: -17.236 flat angles P-C4'-P energy: -7.973 tors. eta vs tors. theta energy: -22.532 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -282.201827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.201827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.541939 (E_RNA) where: Base-Base interactions energy: -194.888 where: short stacking energy: -83.045 Base-Backbone interact. energy: -0.039 local terms energy: -87.615301 where: bonds (distance) C4'-P energy: -20.543 bonds (distance) P-C4' energy: -16.415 flat angles C4'-P-C4' energy: -14.786 flat angles P-C4'-P energy: -9.428 tors. eta vs tors. theta energy: -26.443 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -261.334038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.334038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.534446 (E_RNA) where: Base-Base interactions energy: -171.823 where: short stacking energy: -76.579 Base-Backbone interact. energy: -0.000 local terms energy: -89.711377 where: bonds (distance) C4'-P energy: -18.593 bonds (distance) P-C4' energy: -17.184 flat angles C4'-P-C4' energy: -17.933 flat angles P-C4'-P energy: -7.257 tors. eta vs tors. theta energy: -28.745 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: 1, replica: 8 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -300.475240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.475240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.611311 (E_RNA) where: Base-Base interactions energy: -209.050 where: short stacking energy: -90.401 Base-Backbone interact. energy: -0.032 local terms energy: -91.528621 where: bonds (distance) C4'-P energy: -18.084 bonds (distance) P-C4' energy: -18.651 flat angles C4'-P-C4' energy: -19.446 flat angles P-C4'-P energy: -10.634 tors. eta vs tors. theta energy: -24.714 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -300.562387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.562387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.671122 (E_RNA) where: Base-Base interactions energy: -208.054 where: short stacking energy: -92.063 Base-Backbone interact. energy: -0.001 local terms energy: -92.616755 where: bonds (distance) C4'-P energy: -14.156 bonds (distance) P-C4' energy: -21.286 flat angles C4'-P-C4' energy: -18.412 flat angles P-C4'-P energy: -12.774 tors. eta vs tors. theta energy: -25.988 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -300.721246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.721246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.922800 (E_RNA) where: Base-Base interactions energy: -207.883 where: short stacking energy: -89.183 Base-Backbone interact. energy: -0.013 local terms energy: -93.026437 where: bonds (distance) C4'-P energy: -15.190 bonds (distance) P-C4' energy: -19.374 flat angles C4'-P-C4' energy: -18.404 flat angles P-C4'-P energy: -11.271 tors. eta vs tors. theta energy: -28.786 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: 1 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -291.252703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.252703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.329078 (E_RNA) where: Base-Base interactions energy: -201.497 where: short stacking energy: -89.424 Base-Backbone interact. energy: -0.119 local terms energy: -89.713042 where: bonds (distance) C4'-P energy: -11.698 bonds (distance) P-C4' energy: -19.808 flat angles C4'-P-C4' energy: -21.173 flat angles P-C4'-P energy: -10.360 tors. eta vs tors. theta energy: -26.674 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: 5 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -283.262029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.262029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.510723 (E_RNA) where: Base-Base interactions energy: -190.318 where: short stacking energy: -84.520 Base-Backbone interact. energy: -0.085 local terms energy: -93.107500 where: bonds (distance) C4'-P energy: -15.538 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -18.672 flat angles P-C4'-P energy: -14.993 tors. eta vs tors. theta energy: -26.332 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -282.730677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.730677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.827804 (E_RNA) where: Base-Base interactions energy: -200.161 where: short stacking energy: -90.470 Base-Backbone interact. energy: -0.000 local terms energy: -82.666776 where: bonds (distance) C4'-P energy: -13.728 bonds (distance) P-C4' energy: -16.046 flat angles C4'-P-C4' energy: -16.354 flat angles P-C4'-P energy: -11.507 tors. eta vs tors. theta energy: -25.032 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -280.752000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.752000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.878727 (E_RNA) where: Base-Base interactions energy: -197.035 where: short stacking energy: -87.355 Base-Backbone interact. energy: -0.188 local terms energy: -83.655752 where: bonds (distance) C4'-P energy: -14.453 bonds (distance) P-C4' energy: -18.177 flat angles C4'-P-C4' energy: -14.585 flat angles P-C4'-P energy: -8.848 tors. eta vs tors. theta energy: -27.592 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: 7 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -271.127037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.127037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.169473 (E_RNA) where: Base-Base interactions energy: -183.131 where: short stacking energy: -80.972 Base-Backbone interact. energy: -0.034 local terms energy: -88.004478 where: bonds (distance) C4'-P energy: -14.693 bonds (distance) P-C4' energy: -19.567 flat angles C4'-P-C4' energy: -19.170 flat angles P-C4'-P energy: -10.472 tors. eta vs tors. theta energy: -24.103 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -267.508811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.508811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.859370 (E_RNA) where: Base-Base interactions energy: -189.183 where: short stacking energy: -75.845 Base-Backbone interact. energy: -0.986 local terms energy: -77.690227 where: bonds (distance) C4'-P energy: -15.028 bonds (distance) P-C4' energy: -14.033 flat angles C4'-P-C4' energy: -16.772 flat angles P-C4'-P energy: -5.655 tors. eta vs tors. theta energy: -26.202 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -262.543057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.543057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.696815 (E_RNA) where: Base-Base interactions energy: -183.821 where: short stacking energy: -72.389 Base-Backbone interact. energy: -0.486 local terms energy: -78.389416 where: bonds (distance) C4'-P energy: -18.925 bonds (distance) P-C4' energy: -14.797 flat angles C4'-P-C4' energy: -17.212 flat angles P-C4'-P energy: -4.981 tors. eta vs tors. theta energy: -22.475 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -305.000150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.000150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.054984 (E_RNA) where: Base-Base interactions energy: -208.437 where: short stacking energy: -88.095 Base-Backbone interact. energy: -0.002 local terms energy: -96.615543 where: bonds (distance) C4'-P energy: -19.903 bonds (distance) P-C4' energy: -17.498 flat angles C4'-P-C4' energy: -17.608 flat angles P-C4'-P energy: -14.734 tors. eta vs tors. theta energy: -26.873 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: 9 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -298.602586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.602586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.711139 (E_RNA) where: Base-Base interactions energy: -201.902 where: short stacking energy: -85.800 Base-Backbone interact. energy: -0.108 local terms energy: -96.700952 where: bonds (distance) C4'-P energy: -16.888 bonds (distance) P-C4' energy: -17.601 flat angles C4'-P-C4' energy: -21.496 flat angles P-C4'-P energy: -13.190 tors. eta vs tors. theta energy: -27.525 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -300.255475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.255475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.359780 (E_RNA) where: Base-Base interactions energy: -202.029 where: short stacking energy: -91.525 Base-Backbone interact. energy: -0.000 local terms energy: -98.329982 where: bonds (distance) C4'-P energy: -18.344 bonds (distance) P-C4' energy: -19.192 flat angles C4'-P-C4' energy: -21.915 flat angles P-C4'-P energy: -12.315 tors. eta vs tors. theta energy: -26.563 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: 5 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -289.217259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.217259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.250094 (E_RNA) where: Base-Base interactions energy: -201.308 where: short stacking energy: -86.760 Base-Backbone interact. energy: -0.239 local terms energy: -87.702853 where: bonds (distance) C4'-P energy: -16.581 bonds (distance) P-C4' energy: -16.748 flat angles C4'-P-C4' energy: -19.029 flat angles P-C4'-P energy: -11.907 tors. eta vs tors. theta energy: -23.439 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -278.302711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.302711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.394906 (E_RNA) where: Base-Base interactions energy: -202.274 where: short stacking energy: -87.610 Base-Backbone interact. energy: -0.128 local terms energy: -75.993284 where: bonds (distance) C4'-P energy: -7.503 bonds (distance) P-C4' energy: -13.232 flat angles C4'-P-C4' energy: -17.252 flat angles P-C4'-P energy: -12.103 tors. eta vs tors. theta energy: -25.903 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: 10 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -279.130833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.130833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.280417 (E_RNA) where: Base-Base interactions energy: -198.598 where: short stacking energy: -82.416 Base-Backbone interact. energy: -0.717 local terms energy: -79.966110 where: bonds (distance) C4'-P energy: -13.725 bonds (distance) P-C4' energy: -15.794 flat angles C4'-P-C4' energy: -17.187 flat angles P-C4'-P energy: -6.726 tors. eta vs tors. theta energy: -26.535 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -276.333859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.333859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.393699 (E_RNA) where: Base-Base interactions energy: -190.481 where: short stacking energy: -85.085 Base-Backbone interact. energy: 1.300 local terms energy: -87.212376 where: bonds (distance) C4'-P energy: -15.356 bonds (distance) P-C4' energy: -12.360 flat angles C4'-P-C4' energy: -18.952 flat angles P-C4'-P energy: -13.304 tors. eta vs tors. theta energy: -27.241 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: 301 Temperature: 1.250000 Total energy: -280.130952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.130952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.631099 (E_RNA) where: Base-Base interactions energy: -194.063 where: short stacking energy: -80.624 Base-Backbone interact. energy: -0.156 local terms energy: -86.412765 where: bonds (distance) C4'-P energy: -16.132 bonds (distance) P-C4' energy: -17.776 flat angles C4'-P-C4' energy: -18.194 flat angles P-C4'-P energy: -8.459 tors. eta vs tors. theta energy: -25.852 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: 7 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -282.986185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.986185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.000214 (E_RNA) where: Base-Base interactions energy: -192.120 where: short stacking energy: -83.107 Base-Backbone interact. energy: -0.029 local terms energy: -90.851180 where: bonds (distance) C4'-P energy: -15.373 bonds (distance) P-C4' energy: -14.875 flat angles C4'-P-C4' energy: -19.825 flat angles P-C4'-P energy: -13.568 tors. eta vs tors. theta energy: -27.210 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -256.377568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.377568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.377568 (E_RNA) where: Base-Base interactions energy: -175.771 where: short stacking energy: -75.397 Base-Backbone interact. energy: -0.347 local terms energy: -80.259989 where: bonds (distance) C4'-P energy: -14.224 bonds (distance) P-C4' energy: -14.086 flat angles C4'-P-C4' energy: -15.725 flat angles P-C4'-P energy: -9.528 tors. eta vs tors. theta energy: -26.697 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: 1, replica: 9 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -304.791438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.791438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.795543 (E_RNA) where: Base-Base interactions energy: -212.147 where: short stacking energy: -96.213 Base-Backbone interact. energy: -0.000 local terms energy: -92.648232 where: bonds (distance) C4'-P energy: -16.690 bonds (distance) P-C4' energy: -16.763 flat angles C4'-P-C4' energy: -20.711 flat angles P-C4'-P energy: -12.280 tors. eta vs tors. theta energy: -26.204 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -305.047835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.047835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.377994 (E_RNA) where: Base-Base interactions energy: -210.073 where: short stacking energy: -90.771 Base-Backbone interact. energy: -0.587 local terms energy: -94.717937 where: bonds (distance) C4'-P energy: -18.094 bonds (distance) P-C4' energy: -18.729 flat angles C4'-P-C4' energy: -18.884 flat angles P-C4'-P energy: -9.602 tors. eta vs tors. theta energy: -29.408 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: 4 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -296.840726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.840726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.987333 (E_RNA) where: Base-Base interactions energy: -206.542 where: short stacking energy: -89.617 Base-Backbone interact. energy: -0.383 local terms energy: -90.061958 where: bonds (distance) C4'-P energy: -19.215 bonds (distance) P-C4' energy: -13.164 flat angles C4'-P-C4' energy: -20.367 flat angles P-C4'-P energy: -10.882 tors. eta vs tors. theta energy: -26.434 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -286.776338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.776338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.931431 (E_RNA) where: Base-Base interactions energy: -207.853 where: short stacking energy: -91.909 Base-Backbone interact. energy: -0.008 local terms energy: -79.071300 where: bonds (distance) C4'-P energy: -15.799 bonds (distance) P-C4' energy: -14.112 flat angles C4'-P-C4' energy: -17.409 flat angles P-C4'-P energy: -6.898 tors. eta vs tors. theta energy: -24.853 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -300.253570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.253570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.474925 (E_RNA) where: Base-Base interactions energy: -209.055 where: short stacking energy: -89.902 Base-Backbone interact. energy: -0.041 local terms energy: -91.378612 where: bonds (distance) C4'-P energy: -18.158 bonds (distance) P-C4' energy: -11.713 flat angles C4'-P-C4' energy: -20.062 flat angles P-C4'-P energy: -12.033 tors. eta vs tors. theta energy: -29.412 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: 302 Temperature: 1.150000 Total energy: -283.448715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.448715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.603231 (E_RNA) where: Base-Base interactions energy: -195.403 where: short stacking energy: -82.071 Base-Backbone interact. energy: 1.199 local terms energy: -89.399395 where: bonds (distance) C4'-P energy: -16.863 bonds (distance) P-C4' energy: -18.053 flat angles C4'-P-C4' energy: -16.024 flat angles P-C4'-P energy: -12.364 tors. eta vs tors. theta energy: -26.096 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: 302 Temperature: 1.200000 Total energy: -270.540312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.540312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.816215 (E_RNA) where: Base-Base interactions energy: -180.720 where: short stacking energy: -77.690 Base-Backbone interact. energy: 0.285 local terms energy: -90.381138 where: bonds (distance) C4'-P energy: -20.170 bonds (distance) P-C4' energy: -20.824 flat angles C4'-P-C4' energy: -14.479 flat angles P-C4'-P energy: -14.521 tors. eta vs tors. theta energy: -20.386 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: 6 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -265.527190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.527190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.761781 (E_RNA) where: Base-Base interactions energy: -183.440 where: short stacking energy: -75.727 Base-Backbone interact. energy: -0.001 local terms energy: -82.320367 where: bonds (distance) C4'-P energy: -15.305 bonds (distance) P-C4' energy: -16.071 flat angles C4'-P-C4' energy: -17.817 flat angles P-C4'-P energy: -8.547 tors. eta vs tors. theta energy: -24.580 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -272.129968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.129968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.468004 (E_RNA) where: Base-Base interactions energy: -194.545 where: short stacking energy: -83.285 Base-Backbone interact. energy: -0.004 local terms energy: -77.919300 where: bonds (distance) C4'-P energy: -11.055 bonds (distance) P-C4' energy: -16.569 flat angles C4'-P-C4' energy: -17.907 flat angles P-C4'-P energy: -8.119 tors. eta vs tors. theta energy: -24.270 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: 10, replica: 2 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -248.563967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.563967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.970706 (E_RNA) where: Base-Base interactions energy: -179.086 where: short stacking energy: -75.099 Base-Backbone interact. energy: -0.131 local terms energy: -69.753750 where: bonds (distance) C4'-P energy: -12.421 bonds (distance) P-C4' energy: -9.231 flat angles C4'-P-C4' energy: -14.002 flat angles P-C4'-P energy: -10.903 tors. eta vs tors. theta energy: -23.197 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: 1, replica: 9 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -302.206251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.206251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.409956 (E_RNA) where: Base-Base interactions energy: -207.056 where: short stacking energy: -88.652 Base-Backbone interact. energy: -0.004 local terms energy: -95.350370 where: bonds (distance) C4'-P energy: -15.736 bonds (distance) P-C4' energy: -18.068 flat angles C4'-P-C4' energy: -20.365 flat angles P-C4'-P energy: -10.610 tors. eta vs tors. theta energy: -30.572 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -297.342523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.342523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.398477 (E_RNA) where: Base-Base interactions energy: -197.401 where: short stacking energy: -82.230 Base-Backbone interact. energy: -0.001 local terms energy: -99.995772 where: bonds (distance) C4'-P energy: -16.992 bonds (distance) P-C4' energy: -21.792 flat angles C4'-P-C4' energy: -18.445 flat angles P-C4'-P energy: -15.710 tors. eta vs tors. theta energy: -27.057 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: 303 Temperature: 1.000000 Total energy: -294.852264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.852264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.001718 (E_RNA) where: Base-Base interactions energy: -202.370 where: short stacking energy: -87.252 Base-Backbone interact. energy: -0.001 local terms energy: -92.630768 where: bonds (distance) C4'-P energy: -17.232 bonds (distance) P-C4' energy: -17.456 flat angles C4'-P-C4' energy: -20.469 flat angles P-C4'-P energy: -10.138 tors. eta vs tors. theta energy: -27.336 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -294.552805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.552805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.726836 (E_RNA) where: Base-Base interactions energy: -202.276 where: short stacking energy: -81.753 Base-Backbone interact. energy: -0.695 local terms energy: -91.755193 where: bonds (distance) C4'-P energy: -17.532 bonds (distance) P-C4' energy: -19.116 flat angles C4'-P-C4' energy: -18.109 flat angles P-C4'-P energy: -10.875 tors. eta vs tors. theta energy: -26.122 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: 5 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -282.830659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.830659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.911666 (E_RNA) where: Base-Base interactions energy: -196.075 where: short stacking energy: -81.109 Base-Backbone interact. energy: -0.102 local terms energy: -86.734492 where: bonds (distance) C4'-P energy: -17.136 bonds (distance) P-C4' energy: -18.946 flat angles C4'-P-C4' energy: -15.784 flat angles P-C4'-P energy: -10.041 tors. eta vs tors. theta energy: -24.827 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -277.071897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.071897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.341317 (E_RNA) where: Base-Base interactions energy: -189.403 where: short stacking energy: -75.136 Base-Backbone interact. energy: -0.264 local terms energy: -87.673927 where: bonds (distance) C4'-P energy: -13.704 bonds (distance) P-C4' energy: -18.008 flat angles C4'-P-C4' energy: -19.268 flat angles P-C4'-P energy: -12.078 tors. eta vs tors. theta energy: -24.616 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -275.738195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.738195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.886645 (E_RNA) where: Base-Base interactions energy: -192.462 where: short stacking energy: -84.975 Base-Backbone interact. energy: -0.002 local terms energy: -83.422337 where: bonds (distance) C4'-P energy: -12.096 bonds (distance) P-C4' energy: -14.894 flat angles C4'-P-C4' energy: -20.810 flat angles P-C4'-P energy: -14.868 tors. eta vs tors. theta energy: -20.755 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -288.125783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.125783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.621403 (E_RNA) where: Base-Base interactions energy: -195.453 where: short stacking energy: -82.579 Base-Backbone interact. energy: -0.133 local terms energy: -93.035588 where: bonds (distance) C4'-P energy: -17.231 bonds (distance) P-C4' energy: -21.007 flat angles C4'-P-C4' energy: -19.378 flat angles P-C4'-P energy: -8.483 tors. eta vs tors. theta energy: -26.937 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -270.555259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.555259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.866265 (E_RNA) where: Base-Base interactions energy: -186.302 where: short stacking energy: -76.649 Base-Backbone interact. energy: -0.005 local terms energy: -84.559042 where: bonds (distance) C4'-P energy: -13.000 bonds (distance) P-C4' energy: -17.968 flat angles C4'-P-C4' energy: -16.648 flat angles P-C4'-P energy: -12.406 tors. eta vs tors. theta energy: -24.538 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -269.681172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.681172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.823568 (E_RNA) where: Base-Base interactions energy: -183.934 where: short stacking energy: -75.995 Base-Backbone interact. energy: 0.183 local terms energy: -86.073334 where: bonds (distance) C4'-P energy: -17.099 bonds (distance) P-C4' energy: -18.219 flat angles C4'-P-C4' energy: -12.853 flat angles P-C4'-P energy: -13.723 tors. eta vs tors. theta energy: -24.180 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -298.351628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.351628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.516409 (E_RNA) where: Base-Base interactions energy: -201.822 where: short stacking energy: -88.130 Base-Backbone interact. energy: -0.064 local terms energy: -96.630897 where: bonds (distance) C4'-P energy: -16.623 bonds (distance) P-C4' energy: -18.400 flat angles C4'-P-C4' energy: -21.011 flat angles P-C4'-P energy: -13.772 tors. eta vs tors. theta energy: -26.825 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -297.790434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.790434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.029258 (E_RNA) where: Base-Base interactions energy: -205.466 where: short stacking energy: -89.151 Base-Backbone interact. energy: -0.011 local terms energy: -92.552511 where: bonds (distance) C4'-P energy: -18.159 bonds (distance) P-C4' energy: -17.511 flat angles C4'-P-C4' energy: -20.427 flat angles P-C4'-P energy: -9.148 tors. eta vs tors. theta energy: -27.308 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -295.919720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.919720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.058718 (E_RNA) where: Base-Base interactions energy: -197.683 where: short stacking energy: -86.144 Base-Backbone interact. energy: -0.149 local terms energy: -98.226590 where: bonds (distance) C4'-P energy: -18.953 bonds (distance) P-C4' energy: -16.400 flat angles C4'-P-C4' energy: -19.202 flat angles P-C4'-P energy: -14.115 tors. eta vs tors. theta energy: -29.555 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: 304 Temperature: 1.050000 Total energy: -287.299484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.299484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.398411 (E_RNA) where: Base-Base interactions energy: -200.563 where: short stacking energy: -83.989 Base-Backbone interact. energy: -0.044 local terms energy: -86.791702 where: bonds (distance) C4'-P energy: -18.212 bonds (distance) P-C4' energy: -12.938 flat angles C4'-P-C4' energy: -19.459 flat angles P-C4'-P energy: -6.904 tors. eta vs tors. theta energy: -29.278 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: 5 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -283.577292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.577292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.696406 (E_RNA) where: Base-Base interactions energy: -194.905 where: short stacking energy: -79.821 Base-Backbone interact. energy: -0.019 local terms energy: -88.772699 where: bonds (distance) C4'-P energy: -17.944 bonds (distance) P-C4' energy: -18.035 flat angles C4'-P-C4' energy: -16.888 flat angles P-C4'-P energy: -11.013 tors. eta vs tors. theta energy: -24.892 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -280.651393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.651393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.817771 (E_RNA) where: Base-Base interactions energy: -190.307 where: short stacking energy: -86.366 Base-Backbone interact. energy: -0.808 local terms energy: -89.701998 where: bonds (distance) C4'-P energy: -13.674 bonds (distance) P-C4' energy: -17.401 flat angles C4'-P-C4' energy: -18.065 flat angles P-C4'-P energy: -14.022 tors. eta vs tors. theta energy: -26.539 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: 7 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -288.650484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.650484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.348000 (E_RNA) where: Base-Base interactions energy: -189.565 where: short stacking energy: -83.487 Base-Backbone interact. energy: -0.589 local terms energy: -99.193801 where: bonds (distance) C4'-P energy: -20.858 bonds (distance) P-C4' energy: -18.925 flat angles C4'-P-C4' energy: -18.905 flat angles P-C4'-P energy: -13.050 tors. eta vs tors. theta energy: -27.456 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -269.902133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.902133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.266741 (E_RNA) where: Base-Base interactions energy: -182.471 where: short stacking energy: -74.760 Base-Backbone interact. energy: -0.003 local terms energy: -87.792348 where: bonds (distance) C4'-P energy: -16.690 bonds (distance) P-C4' energy: -13.594 flat angles C4'-P-C4' energy: -18.672 flat angles P-C4'-P energy: -14.917 tors. eta vs tors. theta energy: -23.920 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -267.328543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.328543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.421899 (E_RNA) where: Base-Base interactions energy: -182.643 where: short stacking energy: -78.721 Base-Backbone interact. energy: -0.040 local terms energy: -84.738335 where: bonds (distance) C4'-P energy: -19.082 bonds (distance) P-C4' energy: -14.828 flat angles C4'-P-C4' energy: -16.800 flat angles P-C4'-P energy: -10.883 tors. eta vs tors. theta energy: -23.146 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: 10, replica: 6 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -265.772388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.772388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.883650 (E_RNA) where: Base-Base interactions energy: -189.950 where: short stacking energy: -80.184 Base-Backbone interact. energy: -0.002 local terms energy: -75.931165 where: bonds (distance) C4'-P energy: -11.058 bonds (distance) P-C4' energy: -13.859 flat angles C4'-P-C4' energy: -20.324 flat angles P-C4'-P energy: -7.991 tors. eta vs tors. theta energy: -22.699 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: 1, replica: 4 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -304.814456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.814456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.905937 (E_RNA) where: Base-Base interactions energy: -206.060 where: short stacking energy: -90.226 Base-Backbone interact. energy: -0.123 local terms energy: -98.723466 where: bonds (distance) C4'-P energy: -21.256 bonds (distance) P-C4' energy: -19.312 flat angles C4'-P-C4' energy: -19.088 flat angles P-C4'-P energy: -12.611 tors. eta vs tors. theta energy: -26.457 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: 10 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -297.746321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.746321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.963914 (E_RNA) where: Base-Base interactions energy: -205.299 where: short stacking energy: -87.755 Base-Backbone interact. energy: -0.076 local terms energy: -92.587970 where: bonds (distance) C4'-P energy: -17.389 bonds (distance) P-C4' energy: -20.666 flat angles C4'-P-C4' energy: -20.986 flat angles P-C4'-P energy: -8.431 tors. eta vs tors. theta energy: -25.116 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: 305 Temperature: 1.000000 Total energy: -296.858233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.858233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.029867 (E_RNA) where: Base-Base interactions energy: -203.075 where: short stacking energy: -88.509 Base-Backbone interact. energy: -0.002 local terms energy: -93.952738 where: bonds (distance) C4'-P energy: -18.268 bonds (distance) P-C4' energy: -16.756 flat angles C4'-P-C4' energy: -18.704 flat angles P-C4'-P energy: -12.928 tors. eta vs tors. theta energy: -27.297 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: 8 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -283.577916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.577916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.718354 (E_RNA) where: Base-Base interactions energy: -196.077 where: short stacking energy: -80.535 Base-Backbone interact. energy: -0.001 local terms energy: -87.639769 where: bonds (distance) C4'-P energy: -15.331 bonds (distance) P-C4' energy: -18.235 flat angles C4'-P-C4' energy: -17.830 flat angles P-C4'-P energy: -12.515 tors. eta vs tors. theta energy: -23.729 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: 5 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -282.070097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.070097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.257519 (E_RNA) where: Base-Base interactions energy: -194.619 where: short stacking energy: -86.361 Base-Backbone interact. energy: -0.786 local terms energy: -86.852204 where: bonds (distance) C4'-P energy: -15.874 bonds (distance) P-C4' energy: -18.422 flat angles C4'-P-C4' energy: -16.469 flat angles P-C4'-P energy: -9.737 tors. eta vs tors. theta energy: -26.349 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -277.346039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.346039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.704447 (E_RNA) where: Base-Base interactions energy: -196.353 where: short stacking energy: -86.936 Base-Backbone interact. energy: -0.019 local terms energy: -81.332072 where: bonds (distance) C4'-P energy: -13.541 bonds (distance) P-C4' energy: -15.801 flat angles C4'-P-C4' energy: -17.343 flat angles P-C4'-P energy: -11.345 tors. eta vs tors. theta energy: -23.303 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -276.362799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.362799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.636540 (E_RNA) where: Base-Base interactions energy: -200.544 where: short stacking energy: -91.959 Base-Backbone interact. energy: -0.011 local terms energy: -76.082326 where: bonds (distance) C4'-P energy: -17.099 bonds (distance) P-C4' energy: -9.390 flat angles C4'-P-C4' energy: -15.711 flat angles P-C4'-P energy: -7.340 tors. eta vs tors. theta energy: -26.544 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: 2 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -269.639047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.639047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.686863 (E_RNA) where: Base-Base interactions energy: -185.088 where: short stacking energy: -76.514 Base-Backbone interact. energy: -0.012 local terms energy: -84.586652 where: bonds (distance) C4'-P energy: -14.462 bonds (distance) P-C4' energy: -18.610 flat angles C4'-P-C4' energy: -15.241 flat angles P-C4'-P energy: -10.536 tors. eta vs tors. theta energy: -25.737 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: 9, replica: 1 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -241.656609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.656609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.593551 (E_RNA) where: Base-Base interactions energy: -164.381 where: short stacking energy: -67.428 Base-Backbone interact. energy: -0.082 local terms energy: -78.130695 where: bonds (distance) C4'-P energy: -15.398 bonds (distance) P-C4' energy: -16.657 flat angles C4'-P-C4' energy: -11.218 flat angles P-C4'-P energy: -12.806 tors. eta vs tors. theta energy: -22.052 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -264.256002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.256002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.527790 (E_RNA) where: Base-Base interactions energy: -180.967 where: short stacking energy: -77.526 Base-Backbone interact. energy: -0.001 local terms energy: -83.559757 where: bonds (distance) C4'-P energy: -17.410 bonds (distance) P-C4' energy: -9.492 flat angles C4'-P-C4' energy: -19.027 flat angles P-C4'-P energy: -11.435 tors. eta vs tors. theta energy: -26.196 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: 1, replica: 10 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -299.470515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.470515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.609767 (E_RNA) where: Base-Base interactions energy: -198.578 where: short stacking energy: -88.344 Base-Backbone interact. energy: -0.092 local terms energy: -100.940521 where: bonds (distance) C4'-P energy: -19.561 bonds (distance) P-C4' energy: -21.504 flat angles C4'-P-C4' energy: -21.250 flat angles P-C4'-P energy: -12.058 tors. eta vs tors. theta energy: -26.569 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -297.862486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.862486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.004650 (E_RNA) where: Base-Base interactions energy: -198.663 where: short stacking energy: -86.958 Base-Backbone interact. energy: -0.321 local terms energy: -99.020680 where: bonds (distance) C4'-P energy: -19.258 bonds (distance) P-C4' energy: -19.288 flat angles C4'-P-C4' energy: -20.073 flat angles P-C4'-P energy: -14.804 tors. eta vs tors. theta energy: -25.597 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: 8 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -293.172323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.172323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.327910 (E_RNA) where: Base-Base interactions energy: -204.597 where: short stacking energy: -89.747 Base-Backbone interact. energy: -0.020 local terms energy: -88.711520 where: bonds (distance) C4'-P energy: -17.719 bonds (distance) P-C4' energy: -12.195 flat angles C4'-P-C4' energy: -19.858 flat angles P-C4'-P energy: -12.203 tors. eta vs tors. theta energy: -26.736 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -292.196416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.196416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.368485 (E_RNA) where: Base-Base interactions energy: -202.267 where: short stacking energy: -85.165 Base-Backbone interact. energy: -0.576 local terms energy: -89.525861 where: bonds (distance) C4'-P energy: -20.370 bonds (distance) P-C4' energy: -14.338 flat angles C4'-P-C4' energy: -17.773 flat angles P-C4'-P energy: -9.664 tors. eta vs tors. theta energy: -27.381 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -289.800437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.800437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.171476 (E_RNA) where: Base-Base interactions energy: -195.763 where: short stacking energy: -79.527 Base-Backbone interact. energy: -0.006 local terms energy: -94.402036 where: bonds (distance) C4'-P energy: -18.304 bonds (distance) P-C4' energy: -18.650 flat angles C4'-P-C4' energy: -20.413 flat angles P-C4'-P energy: -11.061 tors. eta vs tors. theta energy: -25.975 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -280.387211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.387211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.506603 (E_RNA) where: Base-Base interactions energy: -182.716 where: short stacking energy: -78.728 Base-Backbone interact. energy: -0.007 local terms energy: -97.784043 where: bonds (distance) C4'-P energy: -17.410 bonds (distance) P-C4' energy: -18.186 flat angles C4'-P-C4' energy: -19.290 flat angles P-C4'-P energy: -16.458 tors. eta vs tors. theta energy: -26.441 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -278.176133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.176133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.350411 (E_RNA) where: Base-Base interactions energy: -190.533 where: short stacking energy: -83.773 Base-Backbone interact. energy: -0.007 local terms energy: -87.810028 where: bonds (distance) C4'-P energy: -16.872 bonds (distance) P-C4' energy: -14.551 flat angles C4'-P-C4' energy: -19.162 flat angles P-C4'-P energy: -11.745 tors. eta vs tors. theta energy: -25.480 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -271.818305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.818305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.110502 (E_RNA) where: Base-Base interactions energy: -193.608 where: short stacking energy: -86.244 Base-Backbone interact. energy: -0.002 local terms energy: -78.500977 where: bonds (distance) C4'-P energy: -12.698 bonds (distance) P-C4' energy: -16.317 flat angles C4'-P-C4' energy: -15.006 flat angles P-C4'-P energy: -8.780 tors. eta vs tors. theta energy: -25.700 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -279.002399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.002399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.196230 (E_RNA) where: Base-Base interactions energy: -194.345 where: short stacking energy: -82.877 Base-Backbone interact. energy: -0.105 local terms energy: -84.746187 where: bonds (distance) C4'-P energy: -15.704 bonds (distance) P-C4' energy: -11.823 flat angles C4'-P-C4' energy: -17.216 flat angles P-C4'-P energy: -12.124 tors. eta vs tors. theta energy: -27.879 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -268.400531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.400531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.491968 (E_RNA) where: Base-Base interactions energy: -181.474 where: short stacking energy: -72.359 Base-Backbone interact. energy: -0.013 local terms energy: -87.005496 where: bonds (distance) C4'-P energy: -14.498 bonds (distance) P-C4' energy: -17.119 flat angles C4'-P-C4' energy: -20.094 flat angles P-C4'-P energy: -11.359 tors. eta vs tors. theta energy: -23.935 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: 1, replica: 10 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -302.582255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.582255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.636540 (E_RNA) where: Base-Base interactions energy: -205.829 where: short stacking energy: -87.395 Base-Backbone interact. energy: -0.670 local terms energy: -96.137997 where: bonds (distance) C4'-P energy: -20.358 bonds (distance) P-C4' energy: -17.738 flat angles C4'-P-C4' energy: -20.216 flat angles P-C4'-P energy: -11.250 tors. eta vs tors. theta energy: -26.576 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -300.234013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.234013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.544329 (E_RNA) where: Base-Base interactions energy: -207.831 where: short stacking energy: -88.201 Base-Backbone interact. energy: -0.544 local terms energy: -92.169008 where: bonds (distance) C4'-P energy: -16.784 bonds (distance) P-C4' energy: -18.794 flat angles C4'-P-C4' energy: -16.893 flat angles P-C4'-P energy: -12.024 tors. eta vs tors. theta energy: -27.674 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: 4 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -302.974011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.974011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.056016 (E_RNA) where: Base-Base interactions energy: -205.132 where: short stacking energy: -91.645 Base-Backbone interact. energy: -0.001 local terms energy: -97.922883 where: bonds (distance) C4'-P energy: -17.340 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -20.100 flat angles P-C4'-P energy: -10.309 tors. eta vs tors. theta energy: -29.088 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: 7 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -289.605831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.605831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.073135 (E_RNA) where: Base-Base interactions energy: -201.652 where: short stacking energy: -89.774 Base-Backbone interact. energy: -0.039 local terms energy: -88.381956 where: bonds (distance) C4'-P energy: -14.368 bonds (distance) P-C4' energy: -18.013 flat angles C4'-P-C4' energy: -18.591 flat angles P-C4'-P energy: -9.306 tors. eta vs tors. theta energy: -28.104 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -284.378624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.378624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.694459 (E_RNA) where: Base-Base interactions energy: -196.804 where: short stacking energy: -86.851 Base-Backbone interact. energy: -0.314 local terms energy: -87.576033 where: bonds (distance) C4'-P energy: -15.466 bonds (distance) P-C4' energy: -20.857 flat angles C4'-P-C4' energy: -15.474 flat angles P-C4'-P energy: -10.015 tors. eta vs tors. theta energy: -25.765 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: 3 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -280.611661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.611661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.709161 (E_RNA) where: Base-Base interactions energy: -192.530 where: short stacking energy: -83.305 Base-Backbone interact. energy: -0.411 local terms energy: -87.768047 where: bonds (distance) C4'-P energy: -16.201 bonds (distance) P-C4' energy: -18.587 flat angles C4'-P-C4' energy: -14.034 flat angles P-C4'-P energy: -11.452 tors. eta vs tors. theta energy: -27.494 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -277.419692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.419692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.650944 (E_RNA) where: Base-Base interactions energy: -191.905 where: short stacking energy: -77.068 Base-Backbone interact. energy: -0.009 local terms energy: -85.737125 where: bonds (distance) C4'-P energy: -9.387 bonds (distance) P-C4' energy: -17.878 flat angles C4'-P-C4' energy: -21.316 flat angles P-C4'-P energy: -10.535 tors. eta vs tors. theta energy: -26.622 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -270.227029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.227029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.432431 (E_RNA) where: Base-Base interactions energy: -184.743 where: short stacking energy: -84.250 Base-Backbone interact. energy: -0.588 local terms energy: -85.101406 where: bonds (distance) C4'-P energy: -17.367 bonds (distance) P-C4' energy: -12.823 flat angles C4'-P-C4' energy: -18.942 flat angles P-C4'-P energy: -11.486 tors. eta vs tors. theta energy: -24.482 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -272.342173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.342173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.672454 (E_RNA) where: Base-Base interactions energy: -192.186 where: short stacking energy: -84.071 Base-Backbone interact. energy: -0.023 local terms energy: -80.463599 where: bonds (distance) C4'-P energy: -14.406 bonds (distance) P-C4' energy: -12.675 flat angles C4'-P-C4' energy: -21.523 flat angles P-C4'-P energy: -6.786 tors. eta vs tors. theta energy: -25.073 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -264.703230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.703230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.764067 (E_RNA) where: Base-Base interactions energy: -187.105 where: short stacking energy: -74.243 Base-Backbone interact. energy: -0.611 local terms energy: -77.047895 where: bonds (distance) C4'-P energy: -15.799 bonds (distance) P-C4' energy: -8.302 flat angles C4'-P-C4' energy: -19.366 flat angles P-C4'-P energy: -7.747 tors. eta vs tors. theta energy: -25.834 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: 1, replica: 8 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -299.699224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.699224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.852511 (E_RNA) where: Base-Base interactions energy: -202.998 where: short stacking energy: -87.264 Base-Backbone interact. energy: -0.001 local terms energy: -96.853801 where: bonds (distance) C4'-P energy: -18.213 bonds (distance) P-C4' energy: -17.797 flat angles C4'-P-C4' energy: -19.238 flat angles P-C4'-P energy: -14.943 tors. eta vs tors. theta energy: -26.663 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: 10 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -296.139509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.139509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.320884 (E_RNA) where: Base-Base interactions energy: -209.489 where: short stacking energy: -90.424 Base-Backbone interact. energy: -0.018 local terms energy: -86.813363 where: bonds (distance) C4'-P energy: -19.236 bonds (distance) P-C4' energy: -12.374 flat angles C4'-P-C4' energy: -19.577 flat angles P-C4'-P energy: -10.097 tors. eta vs tors. theta energy: -25.529 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -298.042704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.042704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.514111 (E_RNA) where: Base-Base interactions energy: -205.043 where: short stacking energy: -89.470 Base-Backbone interact. energy: -0.576 local terms energy: -92.895246 where: bonds (distance) C4'-P energy: -19.209 bonds (distance) P-C4' energy: -16.180 flat angles C4'-P-C4' energy: -17.379 flat angles P-C4'-P energy: -12.666 tors. eta vs tors. theta energy: -27.462 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -289.507567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.507567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.581333 (E_RNA) where: Base-Base interactions energy: -200.336 where: short stacking energy: -88.607 Base-Backbone interact. energy: -0.091 local terms energy: -89.155045 where: bonds (distance) C4'-P energy: -19.554 bonds (distance) P-C4' energy: -13.986 flat angles C4'-P-C4' energy: -18.625 flat angles P-C4'-P energy: -9.573 tors. eta vs tors. theta energy: -27.417 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -284.545696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.545696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.948270 (E_RNA) where: Base-Base interactions energy: -195.930 where: short stacking energy: -84.144 Base-Backbone interact. energy: -0.656 local terms energy: -88.362141 where: bonds (distance) C4'-P energy: -15.113 bonds (distance) P-C4' energy: -17.706 flat angles C4'-P-C4' energy: -16.890 flat angles P-C4'-P energy: -12.089 tors. eta vs tors. theta energy: -26.564 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: 9 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -283.513032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.513032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.621533 (E_RNA) where: Base-Base interactions energy: -196.928 where: short stacking energy: -81.772 Base-Backbone interact. energy: -0.239 local terms energy: -86.454147 where: bonds (distance) C4'-P energy: -12.624 bonds (distance) P-C4' energy: -18.744 flat angles C4'-P-C4' energy: -17.784 flat angles P-C4'-P energy: -10.014 tors. eta vs tors. theta energy: -27.289 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -270.789809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.789809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.917455 (E_RNA) where: Base-Base interactions energy: -194.863 where: short stacking energy: -85.230 Base-Backbone interact. energy: -0.030 local terms energy: -76.024038 where: bonds (distance) C4'-P energy: -15.326 bonds (distance) P-C4' energy: -14.176 flat angles C4'-P-C4' energy: -17.264 flat angles P-C4'-P energy: -5.066 tors. eta vs tors. theta energy: -24.192 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: 5 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -265.644658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.644658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.692204 (E_RNA) where: Base-Base interactions energy: -176.427 where: short stacking energy: -76.604 Base-Backbone interact. energy: -0.077 local terms energy: -90.188525 where: bonds (distance) C4'-P energy: -18.659 bonds (distance) P-C4' energy: -15.982 flat angles C4'-P-C4' energy: -19.913 flat angles P-C4'-P energy: -11.002 tors. eta vs tors. theta energy: -24.632 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -274.422145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.422145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.661877 (E_RNA) where: Base-Base interactions energy: -182.985 where: short stacking energy: -78.667 Base-Backbone interact. energy: -0.100 local terms energy: -91.576767 where: bonds (distance) C4'-P energy: -16.370 bonds (distance) P-C4' energy: -13.887 flat angles C4'-P-C4' energy: -18.084 flat angles P-C4'-P energy: -14.610 tors. eta vs tors. theta energy: -28.625 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: 2 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -260.598074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.598074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.767384 (E_RNA) where: Base-Base interactions energy: -191.751 where: short stacking energy: -81.491 Base-Backbone interact. energy: 0.110 local terms energy: -69.126109 where: bonds (distance) C4'-P energy: -13.589 bonds (distance) P-C4' energy: -15.687 flat angles C4'-P-C4' energy: -11.425 flat angles P-C4'-P energy: -4.197 tors. eta vs tors. theta energy: -24.230 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: 1, replica: 8 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -296.216960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.216960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.223101 (E_RNA) where: Base-Base interactions energy: -205.322 where: short stacking energy: -90.492 Base-Backbone interact. energy: -0.096 local terms energy: -90.804643 where: bonds (distance) C4'-P energy: -14.089 bonds (distance) P-C4' energy: -18.037 flat angles C4'-P-C4' energy: -20.526 flat angles P-C4'-P energy: -11.142 tors. eta vs tors. theta energy: -27.012 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -301.178109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.178109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.314091 (E_RNA) where: Base-Base interactions energy: -211.771 where: short stacking energy: -91.308 Base-Backbone interact. energy: -0.006 local terms energy: -89.537025 where: bonds (distance) C4'-P energy: -18.002 bonds (distance) P-C4' energy: -15.849 flat angles C4'-P-C4' energy: -18.326 flat angles P-C4'-P energy: -10.043 tors. eta vs tors. theta energy: -27.317 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -297.491149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.491149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.732868 (E_RNA) where: Base-Base interactions energy: -202.276 where: short stacking energy: -89.402 Base-Backbone interact. energy: -0.006 local terms energy: -95.451400 where: bonds (distance) C4'-P energy: -15.926 bonds (distance) P-C4' energy: -18.919 flat angles C4'-P-C4' energy: -21.013 flat angles P-C4'-P energy: -12.185 tors. eta vs tors. theta energy: -27.408 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: 3 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -293.772709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.772709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.898355 (E_RNA) where: Base-Base interactions energy: -202.251 where: short stacking energy: -88.806 Base-Backbone interact. energy: -0.315 local terms energy: -91.332211 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -17.802 flat angles C4'-P-C4' energy: -19.789 flat angles P-C4'-P energy: -9.898 tors. eta vs tors. theta energy: -24.017 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -284.195627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.195627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.499595 (E_RNA) where: Base-Base interactions energy: -193.631 where: short stacking energy: -81.312 Base-Backbone interact. energy: -0.004 local terms energy: -90.864113 where: bonds (distance) C4'-P energy: -15.671 bonds (distance) P-C4' energy: -19.625 flat angles C4'-P-C4' energy: -19.377 flat angles P-C4'-P energy: -10.369 tors. eta vs tors. theta energy: -25.822 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: 9 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -282.172234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.172234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.358655 (E_RNA) where: Base-Base interactions energy: -198.641 where: short stacking energy: -82.773 Base-Backbone interact. energy: -0.239 local terms energy: -83.478751 where: bonds (distance) C4'-P energy: -15.835 bonds (distance) P-C4' energy: -15.671 flat angles C4'-P-C4' energy: -14.497 flat angles P-C4'-P energy: -11.578 tors. eta vs tors. theta energy: -25.898 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: 6 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -286.879372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.879372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.910567 (E_RNA) where: Base-Base interactions energy: -201.524 where: short stacking energy: -83.988 Base-Backbone interact. energy: 1.464 local terms energy: -86.850260 where: bonds (distance) C4'-P energy: -15.120 bonds (distance) P-C4' energy: -18.588 flat angles C4'-P-C4' energy: -15.883 flat angles P-C4'-P energy: -11.452 tors. eta vs tors. theta energy: -25.807 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -276.830432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.830432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.227049 (E_RNA) where: Base-Base interactions energy: -191.251 where: short stacking energy: -87.258 Base-Backbone interact. energy: -0.101 local terms energy: -85.875368 where: bonds (distance) C4'-P energy: -12.397 bonds (distance) P-C4' energy: -15.759 flat angles C4'-P-C4' energy: -22.992 flat angles P-C4'-P energy: -7.030 tors. eta vs tors. theta energy: -27.698 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: 5 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -274.963344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.963344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.587597 (E_RNA) where: Base-Base interactions energy: -186.609 where: short stacking energy: -88.275 Base-Backbone interact. energy: -0.012 local terms energy: -88.966469 where: bonds (distance) C4'-P energy: -12.946 bonds (distance) P-C4' energy: -18.097 flat angles C4'-P-C4' energy: -18.326 flat angles P-C4'-P energy: -13.674 tors. eta vs tors. theta energy: -25.923 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -262.465522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.465522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.632838 (E_RNA) where: Base-Base interactions energy: -188.778 where: short stacking energy: -78.482 Base-Backbone interact. energy: -0.093 local terms energy: -73.761891 where: bonds (distance) C4'-P energy: -9.060 bonds (distance) P-C4' energy: -11.879 flat angles C4'-P-C4' energy: -17.743 flat angles P-C4'-P energy: -9.708 tors. eta vs tors. theta energy: -25.372 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: 1, replica: 7 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -301.600481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.600481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.600481 (E_RNA) where: Base-Base interactions energy: -206.029 where: short stacking energy: -87.109 Base-Backbone interact. energy: -0.101 local terms energy: -95.470230 where: bonds (distance) C4'-P energy: -17.901 bonds (distance) P-C4' energy: -19.968 flat angles C4'-P-C4' energy: -19.252 flat angles P-C4'-P energy: -11.921 tors. eta vs tors. theta energy: -26.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -295.932233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.932233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.076529 (E_RNA) where: Base-Base interactions energy: -211.948 where: short stacking energy: -81.245 Base-Backbone interact. energy: -0.193 local terms energy: -83.935610 where: bonds (distance) C4'-P energy: -18.229 bonds (distance) P-C4' energy: -12.641 flat angles C4'-P-C4' energy: -19.056 flat angles P-C4'-P energy: -12.749 tors. eta vs tors. theta energy: -21.261 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -293.265964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.265964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.441700 (E_RNA) where: Base-Base interactions energy: -203.380 where: short stacking energy: -87.533 Base-Backbone interact. energy: -0.689 local terms energy: -89.372836 where: bonds (distance) C4'-P energy: -15.733 bonds (distance) P-C4' energy: -17.065 flat angles C4'-P-C4' energy: -18.749 flat angles P-C4'-P energy: -12.801 tors. eta vs tors. theta energy: -25.024 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -284.198093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.198093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.327225 (E_RNA) where: Base-Base interactions energy: -198.244 where: short stacking energy: -78.347 Base-Backbone interact. energy: -0.002 local terms energy: -86.080975 where: bonds (distance) C4'-P energy: -13.699 bonds (distance) P-C4' energy: -20.238 flat angles C4'-P-C4' energy: -17.383 flat angles P-C4'-P energy: -9.039 tors. eta vs tors. theta energy: -25.722 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -286.679665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.679665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.811573 (E_RNA) where: Base-Base interactions energy: -198.710 where: short stacking energy: -87.051 Base-Backbone interact. energy: -0.651 local terms energy: -87.451149 where: bonds (distance) C4'-P energy: -14.524 bonds (distance) P-C4' energy: -18.456 flat angles C4'-P-C4' energy: -16.494 flat angles P-C4'-P energy: -12.406 tors. eta vs tors. theta energy: -25.572 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: 4 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -284.962570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.962570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.299165 (E_RNA) where: Base-Base interactions energy: -191.599 where: short stacking energy: -80.721 Base-Backbone interact. energy: -0.735 local terms energy: -92.964928 where: bonds (distance) C4'-P energy: -20.395 bonds (distance) P-C4' energy: -20.986 flat angles C4'-P-C4' energy: -18.662 flat angles P-C4'-P energy: -8.559 tors. eta vs tors. theta energy: -24.363 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: 6 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -277.910205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.910205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.139548 (E_RNA) where: Base-Base interactions energy: -199.174 where: short stacking energy: -81.862 Base-Backbone interact. energy: -0.009 local terms energy: -78.957217 where: bonds (distance) C4'-P energy: -11.650 bonds (distance) P-C4' energy: -12.550 flat angles C4'-P-C4' energy: -15.577 flat angles P-C4'-P energy: -15.768 tors. eta vs tors. theta energy: -23.412 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: 310 Temperature: 1.250000 Total energy: -269.888933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.888933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.967797 (E_RNA) where: Base-Base interactions energy: -196.916 where: short stacking energy: -84.162 Base-Backbone interact. energy: -0.021 local terms energy: -73.031092 where: bonds (distance) C4'-P energy: -11.850 bonds (distance) P-C4' energy: -11.993 flat angles C4'-P-C4' energy: -13.875 flat angles P-C4'-P energy: -12.672 tors. eta vs tors. theta energy: -22.640 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: 2 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -272.254838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.254838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.523754 (E_RNA) where: Base-Base interactions energy: -188.226 where: short stacking energy: -82.407 Base-Backbone interact. energy: -0.085 local terms energy: -84.213503 where: bonds (distance) C4'-P energy: -12.753 bonds (distance) P-C4' energy: -14.143 flat angles C4'-P-C4' energy: -21.225 flat angles P-C4'-P energy: -11.366 tors. eta vs tors. theta energy: -24.727 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: 310 Temperature: 1.350000 Total energy: -262.662969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.662969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.665992 (E_RNA) where: Base-Base interactions energy: -175.940 where: short stacking energy: -80.756 Base-Backbone interact. energy: -0.144 local terms energy: -87.582475 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -15.762 flat angles C4'-P-C4' energy: -15.597 flat angles P-C4'-P energy: -11.781 tors. eta vs tors. theta energy: -24.712 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -301.995789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.995789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.171615 (E_RNA) where: Base-Base interactions energy: -207.276 where: short stacking energy: -87.448 Base-Backbone interact. energy: -0.016 local terms energy: -94.880341 where: bonds (distance) C4'-P energy: -16.546 bonds (distance) P-C4' energy: -19.707 flat angles C4'-P-C4' energy: -20.467 flat angles P-C4'-P energy: -10.656 tors. eta vs tors. theta energy: -27.504 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -296.362765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.362765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.485359 (E_RNA) where: Base-Base interactions energy: -198.153 where: short stacking energy: -88.487 Base-Backbone interact. energy: -0.047 local terms energy: -98.285311 where: bonds (distance) C4'-P energy: -20.129 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -19.713 flat angles P-C4'-P energy: -11.090 tors. eta vs tors. theta energy: -28.076 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: 3 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -293.452910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.452910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.528988 (E_RNA) where: Base-Base interactions energy: -203.787 where: short stacking energy: -85.671 Base-Backbone interact. energy: 0.191 local terms energy: -89.932773 where: bonds (distance) C4'-P energy: -13.464 bonds (distance) P-C4' energy: -14.954 flat angles C4'-P-C4' energy: -18.285 flat angles P-C4'-P energy: -15.364 tors. eta vs tors. theta energy: -27.866 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: 10 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -285.043344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.043344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.097525 (E_RNA) where: Base-Base interactions energy: -199.311 where: short stacking energy: -85.681 Base-Backbone interact. energy: -0.005 local terms energy: -85.781374 where: bonds (distance) C4'-P energy: -17.515 bonds (distance) P-C4' energy: -19.135 flat angles C4'-P-C4' energy: -17.981 flat angles P-C4'-P energy: -4.317 tors. eta vs tors. theta energy: -26.833 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: 9 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -282.915908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.915908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.159335 (E_RNA) where: Base-Base interactions energy: -197.251 where: short stacking energy: -83.376 Base-Backbone interact. energy: -0.002 local terms energy: -85.906516 where: bonds (distance) C4'-P energy: -18.784 bonds (distance) P-C4' energy: -15.047 flat angles C4'-P-C4' energy: -17.286 flat angles P-C4'-P energy: -12.637 tors. eta vs tors. theta energy: -22.153 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -282.570520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.570520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.620847 (E_RNA) where: Base-Base interactions energy: -196.421 where: short stacking energy: -88.283 Base-Backbone interact. energy: -0.136 local terms energy: -86.064618 where: bonds (distance) C4'-P energy: -15.381 bonds (distance) P-C4' energy: -15.112 flat angles C4'-P-C4' energy: -18.346 flat angles P-C4'-P energy: -9.291 tors. eta vs tors. theta energy: -27.934 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -270.378083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.378083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.611828 (E_RNA) where: Base-Base interactions energy: -182.677 where: short stacking energy: -75.614 Base-Backbone interact. energy: -0.024 local terms energy: -87.910562 where: bonds (distance) C4'-P energy: -20.124 bonds (distance) P-C4' energy: -18.364 flat angles C4'-P-C4' energy: -16.277 flat angles P-C4'-P energy: -7.849 tors. eta vs tors. theta energy: -25.297 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -265.756181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.756181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.443555 (E_RNA) where: Base-Base interactions energy: -188.247 where: short stacking energy: -84.947 Base-Backbone interact. energy: -0.328 local terms energy: -77.868319 where: bonds (distance) C4'-P energy: -11.449 bonds (distance) P-C4' energy: -14.624 flat angles C4'-P-C4' energy: -16.430 flat angles P-C4'-P energy: -6.640 tors. eta vs tors. theta energy: -28.725 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: 9, replica: 1 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -265.953545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.953545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.034466 (E_RNA) where: Base-Base interactions energy: -180.895 where: short stacking energy: -73.678 Base-Backbone interact. energy: 0.135 local terms energy: -85.274132 where: bonds (distance) C4'-P energy: -15.111 bonds (distance) P-C4' energy: -14.983 flat angles C4'-P-C4' energy: -19.664 flat angles P-C4'-P energy: -11.945 tors. eta vs tors. theta energy: -23.571 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: 10, replica: 5 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -269.919518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.919518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.013277 (E_RNA) where: Base-Base interactions energy: -191.113 where: short stacking energy: -80.146 Base-Backbone interact. energy: -0.117 local terms energy: -78.783240 where: bonds (distance) C4'-P energy: -15.572 bonds (distance) P-C4' energy: -18.880 flat angles C4'-P-C4' energy: -16.408 flat angles P-C4'-P energy: -0.365 tors. eta vs tors. theta energy: -27.558 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -302.982169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.982169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.211887 (E_RNA) where: Base-Base interactions energy: -204.932 where: short stacking energy: -91.321 Base-Backbone interact. energy: -0.523 local terms energy: -97.757500 where: bonds (distance) C4'-P energy: -17.252 bonds (distance) P-C4' energy: -17.306 flat angles C4'-P-C4' energy: -19.833 flat angles P-C4'-P energy: -14.920 tors. eta vs tors. theta energy: -28.447 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -295.858702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.858702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.026182 (E_RNA) where: Base-Base interactions energy: -200.362 where: short stacking energy: -89.585 Base-Backbone interact. energy: -0.239 local terms energy: -95.425229 where: bonds (distance) C4'-P energy: -16.690 bonds (distance) P-C4' energy: -18.840 flat angles C4'-P-C4' energy: -17.873 flat angles P-C4'-P energy: -13.928 tors. eta vs tors. theta energy: -28.095 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: 312 Temperature: 1.000000 Total energy: -292.386420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.386420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.797337 (E_RNA) where: Base-Base interactions energy: -200.231 where: short stacking energy: -85.770 Base-Backbone interact. energy: -0.662 local terms energy: -91.904564 where: bonds (distance) C4'-P energy: -17.894 bonds (distance) P-C4' energy: -19.101 flat angles C4'-P-C4' energy: -18.167 flat angles P-C4'-P energy: -9.600 tors. eta vs tors. theta energy: -27.142 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: 10 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -299.654487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.654487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.780865 (E_RNA) where: Base-Base interactions energy: -202.227 where: short stacking energy: -84.710 Base-Backbone interact. energy: -0.001 local terms energy: -97.552657 where: bonds (distance) C4'-P energy: -17.514 bonds (distance) P-C4' energy: -18.424 flat angles C4'-P-C4' energy: -21.291 flat angles P-C4'-P energy: -14.784 tors. eta vs tors. theta energy: -25.539 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -295.995921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.995921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.165881 (E_RNA) where: Base-Base interactions energy: -203.872 where: short stacking energy: -88.241 Base-Backbone interact. energy: -0.002 local terms energy: -92.291176 where: bonds (distance) C4'-P energy: -16.322 bonds (distance) P-C4' energy: -19.939 flat angles C4'-P-C4' energy: -19.495 flat angles P-C4'-P energy: -11.244 tors. eta vs tors. theta energy: -25.291 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: 312 Temperature: 1.150000 Total energy: -285.356353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.356353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.499285 (E_RNA) where: Base-Base interactions energy: -195.307 where: short stacking energy: -85.650 Base-Backbone interact. energy: -0.001 local terms energy: -90.191458 where: bonds (distance) C4'-P energy: -19.482 bonds (distance) P-C4' energy: -14.744 flat angles C4'-P-C4' energy: -16.992 flat angles P-C4'-P energy: -13.094 tors. eta vs tors. theta energy: -25.879 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -274.898108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.898108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.418132 (E_RNA) where: Base-Base interactions energy: -196.165 where: short stacking energy: -84.599 Base-Backbone interact. energy: 0.182 local terms energy: -79.434897 where: bonds (distance) C4'-P energy: -15.241 bonds (distance) P-C4' energy: -14.786 flat angles C4'-P-C4' energy: -12.592 flat angles P-C4'-P energy: -13.803 tors. eta vs tors. theta energy: -23.013 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -273.057317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.057317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.122244 (E_RNA) where: Base-Base interactions energy: -195.240 where: short stacking energy: -78.536 Base-Backbone interact. energy: 0.577 local terms energy: -78.459497 where: bonds (distance) C4'-P energy: -11.833 bonds (distance) P-C4' energy: -16.783 flat angles C4'-P-C4' energy: -17.952 flat angles P-C4'-P energy: -13.148 tors. eta vs tors. theta energy: -18.744 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: 9, replica: 5 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -268.951991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.951991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.469063 (E_RNA) where: Base-Base interactions energy: -185.370 where: short stacking energy: -76.780 Base-Backbone interact. energy: 1.172 local terms energy: -85.270969 where: bonds (distance) C4'-P energy: -14.713 bonds (distance) P-C4' energy: -16.754 flat angles C4'-P-C4' energy: -16.984 flat angles P-C4'-P energy: -11.845 tors. eta vs tors. theta energy: -24.975 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: 10, replica: 1 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -265.785387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.785387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.058299 (E_RNA) where: Base-Base interactions energy: -185.786 where: short stacking energy: -76.635 Base-Backbone interact. energy: -0.002 local terms energy: -80.270727 where: bonds (distance) C4'-P energy: -15.944 bonds (distance) P-C4' energy: -16.539 flat angles C4'-P-C4' energy: -17.486 flat angles P-C4'-P energy: -6.348 tors. eta vs tors. theta energy: -23.953 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: 8 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -297.146137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.146137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.230268 (E_RNA) where: Base-Base interactions energy: -203.334 where: short stacking energy: -86.094 Base-Backbone interact. energy: -0.127 local terms energy: -93.769642 where: bonds (distance) C4'-P energy: -17.603 bonds (distance) P-C4' energy: -19.459 flat angles C4'-P-C4' energy: -16.830 flat angles P-C4'-P energy: -12.465 tors. eta vs tors. theta energy: -27.412 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: 7 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -300.610586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.610586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.643118 (E_RNA) where: Base-Base interactions energy: -207.201 where: short stacking energy: -90.930 Base-Backbone interact. energy: -0.001 local terms energy: -93.441187 where: bonds (distance) C4'-P energy: -16.862 bonds (distance) P-C4' energy: -17.082 flat angles C4'-P-C4' energy: -19.716 flat angles P-C4'-P energy: -13.387 tors. eta vs tors. theta energy: -26.394 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -296.171244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.171244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.171244 (E_RNA) where: Base-Base interactions energy: -203.014 where: short stacking energy: -84.073 Base-Backbone interact. energy: -0.026 local terms energy: -93.130776 where: bonds (distance) C4'-P energy: -19.110 bonds (distance) P-C4' energy: -18.428 flat angles C4'-P-C4' energy: -17.453 flat angles P-C4'-P energy: -13.778 tors. eta vs tors. theta energy: -24.362 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -296.893548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.893548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.014813 (E_RNA) where: Base-Base interactions energy: -209.751 where: short stacking energy: -92.671 Base-Backbone interact. energy: -0.483 local terms energy: -86.780294 where: bonds (distance) C4'-P energy: -14.660 bonds (distance) P-C4' energy: -20.029 flat angles C4'-P-C4' energy: -13.230 flat angles P-C4'-P energy: -13.148 tors. eta vs tors. theta energy: -25.712 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -287.635224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.635224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.037868 (E_RNA) where: Base-Base interactions energy: -197.145 where: short stacking energy: -86.859 Base-Backbone interact. energy: -0.578 local terms energy: -90.314712 where: bonds (distance) C4'-P energy: -12.340 bonds (distance) P-C4' energy: -17.554 flat angles C4'-P-C4' energy: -20.920 flat angles P-C4'-P energy: -12.775 tors. eta vs tors. theta energy: -26.725 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: 9 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -277.088272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.088272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.396006 (E_RNA) where: Base-Base interactions energy: -195.919 where: short stacking energy: -88.056 Base-Backbone interact. energy: -0.004 local terms energy: -81.472513 where: bonds (distance) C4'-P energy: -13.386 bonds (distance) P-C4' energy: -12.233 flat angles C4'-P-C4' energy: -17.436 flat angles P-C4'-P energy: -12.856 tors. eta vs tors. theta energy: -25.562 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: 7, replica: 4 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -272.828526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.828526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.350766 (E_RNA) where: Base-Base interactions energy: -190.820 where: short stacking energy: -86.781 Base-Backbone interact. energy: -0.005 local terms energy: -82.525642 where: bonds (distance) C4'-P energy: -15.559 bonds (distance) P-C4' energy: -15.867 flat angles C4'-P-C4' energy: -17.951 flat angles P-C4'-P energy: -6.778 tors. eta vs tors. theta energy: -26.370 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -253.967391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.967391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.034489 (E_RNA) where: Base-Base interactions energy: -178.503 where: short stacking energy: -75.485 Base-Backbone interact. energy: -0.077 local terms energy: -75.454910 where: bonds (distance) C4'-P energy: -16.579 bonds (distance) P-C4' energy: -16.314 flat angles C4'-P-C4' energy: -17.776 flat angles P-C4'-P energy: -2.763 tors. eta vs tors. theta energy: -22.023 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: 9, replica: 5 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -265.091282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.091282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.167768 (E_RNA) where: Base-Base interactions energy: -183.715 where: short stacking energy: -75.003 Base-Backbone interact. energy: -0.064 local terms energy: -81.388355 where: bonds (distance) C4'-P energy: -11.296 bonds (distance) P-C4' energy: -14.322 flat angles C4'-P-C4' energy: -17.226 flat angles P-C4'-P energy: -13.975 tors. eta vs tors. theta energy: -24.569 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: 10, replica: 1 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -257.212375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.212375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.457474 (E_RNA) where: Base-Base interactions energy: -186.861 where: short stacking energy: -80.162 Base-Backbone interact. energy: 0.891 local terms energy: -71.488070 where: bonds (distance) C4'-P energy: -10.767 bonds (distance) P-C4' energy: -15.579 flat angles C4'-P-C4' energy: -12.953 flat angles P-C4'-P energy: -6.759 tors. eta vs tors. theta energy: -25.429 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -308.585343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.585343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.829259 (E_RNA) where: Base-Base interactions energy: -215.102 where: short stacking energy: -93.217 Base-Backbone interact. energy: -0.673 local terms energy: -93.054315 where: bonds (distance) C4'-P energy: -16.509 bonds (distance) P-C4' energy: -16.772 flat angles C4'-P-C4' energy: -21.667 flat angles P-C4'-P energy: -9.886 tors. eta vs tors. theta energy: -28.221 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -293.513965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.513965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.842353 (E_RNA) where: Base-Base interactions energy: -199.657 where: short stacking energy: -86.667 Base-Backbone interact. energy: -0.024 local terms energy: -94.161145 where: bonds (distance) C4'-P energy: -19.699 bonds (distance) P-C4' energy: -18.791 flat angles C4'-P-C4' energy: -20.035 flat angles P-C4'-P energy: -9.170 tors. eta vs tors. theta energy: -26.465 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: 314 Temperature: 1.000000 Total energy: -293.324557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.324557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.394250 (E_RNA) where: Base-Base interactions energy: -200.937 where: short stacking energy: -86.872 Base-Backbone interact. energy: -0.004 local terms energy: -92.453129 where: bonds (distance) C4'-P energy: -19.240 bonds (distance) P-C4' energy: -16.609 flat angles C4'-P-C4' energy: -18.382 flat angles P-C4'-P energy: -14.269 tors. eta vs tors. theta energy: -23.954 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -290.854730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.854730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.144841 (E_RNA) where: Base-Base interactions energy: -201.076 where: short stacking energy: -94.620 Base-Backbone interact. energy: 1.419 local terms energy: -91.487779 where: bonds (distance) C4'-P energy: -14.301 bonds (distance) P-C4' energy: -13.913 flat angles C4'-P-C4' energy: -19.948 flat angles P-C4'-P energy: -17.741 tors. eta vs tors. theta energy: -25.586 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -292.266511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.266511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.637233 (E_RNA) where: Base-Base interactions energy: -191.181 where: short stacking energy: -85.476 Base-Backbone interact. energy: -0.238 local terms energy: -101.217943 where: bonds (distance) C4'-P energy: -19.397 bonds (distance) P-C4' energy: -20.676 flat angles C4'-P-C4' energy: -18.085 flat angles P-C4'-P energy: -14.954 tors. eta vs tors. theta energy: -28.107 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -283.133912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.133912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.296829 (E_RNA) where: Base-Base interactions energy: -196.602 where: short stacking energy: -84.493 Base-Backbone interact. energy: -0.240 local terms energy: -86.454318 where: bonds (distance) C4'-P energy: -16.581 bonds (distance) P-C4' energy: -18.446 flat angles C4'-P-C4' energy: -18.347 flat angles P-C4'-P energy: -7.171 tors. eta vs tors. theta energy: -25.909 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -262.405536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.405536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.757436 (E_RNA) where: Base-Base interactions energy: -179.186 where: short stacking energy: -80.704 Base-Backbone interact. energy: 0.345 local terms energy: -83.917261 where: bonds (distance) C4'-P energy: -15.192 bonds (distance) P-C4' energy: -15.525 flat angles C4'-P-C4' energy: -18.061 flat angles P-C4'-P energy: -9.578 tors. eta vs tors. theta energy: -25.562 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: 4 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -271.690970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.690970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.329149 (E_RNA) where: Base-Base interactions energy: -189.657 where: short stacking energy: -78.822 Base-Backbone interact. energy: -0.000 local terms energy: -82.671840 where: bonds (distance) C4'-P energy: -13.790 bonds (distance) P-C4' energy: -14.299 flat angles C4'-P-C4' energy: -18.075 flat angles P-C4'-P energy: -9.838 tors. eta vs tors. theta energy: -26.669 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: 5 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -272.439854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.439854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.609933 (E_RNA) where: Base-Base interactions energy: -182.112 where: short stacking energy: -81.297 Base-Backbone interact. energy: -0.389 local terms energy: -90.109119 where: bonds (distance) C4'-P energy: -14.493 bonds (distance) P-C4' energy: -18.096 flat angles C4'-P-C4' energy: -19.892 flat angles P-C4'-P energy: -9.828 tors. eta vs tors. theta energy: -27.800 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -234.395308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.395308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.060249 (E_RNA) where: Base-Base interactions energy: -159.550 where: short stacking energy: -64.719 Base-Backbone interact. energy: -0.366 local terms energy: -75.143945 where: bonds (distance) C4'-P energy: -14.184 bonds (distance) P-C4' energy: -10.139 flat angles C4'-P-C4' energy: -14.912 flat angles P-C4'-P energy: -13.270 tors. eta vs tors. theta energy: -22.639 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -305.457124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.457124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.565453 (E_RNA) where: Base-Base interactions energy: -210.289 where: short stacking energy: -90.182 Base-Backbone interact. energy: -0.774 local terms energy: -94.502277 where: bonds (distance) C4'-P energy: -17.910 bonds (distance) P-C4' energy: -15.663 flat angles C4'-P-C4' energy: -17.810 flat angles P-C4'-P energy: -15.043 tors. eta vs tors. theta energy: -28.077 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: 10 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -298.479909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.479909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.645383 (E_RNA) where: Base-Base interactions energy: -204.297 where: short stacking energy: -88.905 Base-Backbone interact. energy: -0.001 local terms energy: -94.347719 where: bonds (distance) C4'-P energy: -19.243 bonds (distance) P-C4' energy: -14.145 flat angles C4'-P-C4' energy: -19.507 flat angles P-C4'-P energy: -14.102 tors. eta vs tors. theta energy: -27.350 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -298.575464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.575464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.703841 (E_RNA) where: Base-Base interactions energy: -206.202 where: short stacking energy: -90.392 Base-Backbone interact. energy: -0.067 local terms energy: -92.435230 where: bonds (distance) C4'-P energy: -17.471 bonds (distance) P-C4' energy: -17.702 flat angles C4'-P-C4' energy: -18.693 flat angles P-C4'-P energy: -12.206 tors. eta vs tors. theta energy: -26.362 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: 6 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -280.241848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.241848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.498075 (E_RNA) where: Base-Base interactions energy: -192.798 where: short stacking energy: -81.820 Base-Backbone interact. energy: 1.174 local terms energy: -88.873776 where: bonds (distance) C4'-P energy: -14.888 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -16.093 flat angles P-C4'-P energy: -9.499 tors. eta vs tors. theta energy: -28.032 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -284.096697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.096697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.237545 (E_RNA) where: Base-Base interactions energy: -192.855 where: short stacking energy: -79.799 Base-Backbone interact. energy: 2.070 local terms energy: -93.452024 where: bonds (distance) C4'-P energy: -15.680 bonds (distance) P-C4' energy: -19.140 flat angles C4'-P-C4' energy: -19.578 flat angles P-C4'-P energy: -12.995 tors. eta vs tors. theta energy: -26.060 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -279.801824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.801824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.909997 (E_RNA) where: Base-Base interactions energy: -190.191 where: short stacking energy: -80.288 Base-Backbone interact. energy: -0.426 local terms energy: -89.292438 where: bonds (distance) C4'-P energy: -14.972 bonds (distance) P-C4' energy: -17.081 flat angles C4'-P-C4' energy: -18.971 flat angles P-C4'-P energy: -14.571 tors. eta vs tors. theta energy: -23.697 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: 2 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -274.328626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.328626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.457488 (E_RNA) where: Base-Base interactions energy: -193.318 where: short stacking energy: -76.931 Base-Backbone interact. energy: 0.031 local terms energy: -81.170043 where: bonds (distance) C4'-P energy: -18.441 bonds (distance) P-C4' energy: -13.021 flat angles C4'-P-C4' energy: -18.666 flat angles P-C4'-P energy: -9.681 tors. eta vs tors. theta energy: -21.360 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -273.806419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.806419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.226710 (E_RNA) where: Base-Base interactions energy: -183.672 where: short stacking energy: -77.468 Base-Backbone interact. energy: 0.863 local terms energy: -91.417101 where: bonds (distance) C4'-P energy: -12.536 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -19.455 flat angles P-C4'-P energy: -15.442 tors. eta vs tors. theta energy: -24.912 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -269.029123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.029123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.424886 (E_RNA) where: Base-Base interactions energy: -185.346 where: short stacking energy: -79.079 Base-Backbone interact. energy: -0.333 local terms energy: -83.745708 where: bonds (distance) C4'-P energy: -8.463 bonds (distance) P-C4' energy: -17.710 flat angles C4'-P-C4' energy: -16.136 flat angles P-C4'-P energy: -15.020 tors. eta vs tors. theta energy: -26.416 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -262.298903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.298903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.550150 (E_RNA) where: Base-Base interactions energy: -182.414 where: short stacking energy: -75.589 Base-Backbone interact. energy: -0.012 local terms energy: -80.123689 where: bonds (distance) C4'-P energy: -15.338 bonds (distance) P-C4' energy: -16.041 flat angles C4'-P-C4' energy: -15.021 flat angles P-C4'-P energy: -11.328 tors. eta vs tors. theta energy: -22.395 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -301.840936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.840936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.082536 (E_RNA) where: Base-Base interactions energy: -211.710 where: short stacking energy: -90.920 Base-Backbone interact. energy: -0.575 local terms energy: -89.797999 where: bonds (distance) C4'-P energy: -19.149 bonds (distance) P-C4' energy: -20.838 flat angles C4'-P-C4' energy: -16.926 flat angles P-C4'-P energy: -9.642 tors. eta vs tors. theta energy: -23.243 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -298.402006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.402006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.571736 (E_RNA) where: Base-Base interactions energy: -207.781 where: short stacking energy: -88.097 Base-Backbone interact. energy: -0.000 local terms energy: -90.790755 where: bonds (distance) C4'-P energy: -18.524 bonds (distance) P-C4' energy: -15.739 flat angles C4'-P-C4' energy: -19.928 flat angles P-C4'-P energy: -12.662 tors. eta vs tors. theta energy: -23.937 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: 8 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -297.671672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.671672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.709859 (E_RNA) where: Base-Base interactions energy: -205.352 where: short stacking energy: -88.109 Base-Backbone interact. energy: -0.105 local terms energy: -92.252816 where: bonds (distance) C4'-P energy: -18.342 bonds (distance) P-C4' energy: -18.795 flat angles C4'-P-C4' energy: -15.951 flat angles P-C4'-P energy: -10.928 tors. eta vs tors. theta energy: -28.238 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: 4, replica: 6 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -290.069280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.069280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.215672 (E_RNA) where: Base-Base interactions energy: -203.414 where: short stacking energy: -91.121 Base-Backbone interact. energy: -0.033 local terms energy: -86.768758 where: bonds (distance) C4'-P energy: -12.480 bonds (distance) P-C4' energy: -14.155 flat angles C4'-P-C4' energy: -21.763 flat angles P-C4'-P energy: -10.987 tors. eta vs tors. theta energy: -27.384 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -282.000826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.000826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.192062 (E_RNA) where: Base-Base interactions energy: -195.260 where: short stacking energy: -77.997 Base-Backbone interact. energy: -0.023 local terms energy: -86.908436 where: bonds (distance) C4'-P energy: -17.421 bonds (distance) P-C4' energy: -18.510 flat angles C4'-P-C4' energy: -16.332 flat angles P-C4'-P energy: -9.527 tors. eta vs tors. theta energy: -25.118 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: 6, replica: 3 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -278.476548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.476548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.610686 (E_RNA) where: Base-Base interactions energy: -190.829 where: short stacking energy: -76.415 Base-Backbone interact. energy: 0.649 local terms energy: -88.430746 where: bonds (distance) C4'-P energy: -15.224 bonds (distance) P-C4' energy: -17.703 flat angles C4'-P-C4' energy: -16.743 flat angles P-C4'-P energy: -15.395 tors. eta vs tors. theta energy: -23.366 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: 4 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -277.201540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.201540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.440635 (E_RNA) where: Base-Base interactions energy: -191.480 where: short stacking energy: -87.641 Base-Backbone interact. energy: -0.103 local terms energy: -85.857912 where: bonds (distance) C4'-P energy: -17.045 bonds (distance) P-C4' energy: -14.675 flat angles C4'-P-C4' energy: -19.708 flat angles P-C4'-P energy: -7.611 tors. eta vs tors. theta energy: -26.818 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: 2 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -274.705679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.705679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.844685 (E_RNA) where: Base-Base interactions energy: -185.849 where: short stacking energy: -79.616 Base-Backbone interact. energy: -0.028 local terms energy: -88.967606 where: bonds (distance) C4'-P energy: -16.763 bonds (distance) P-C4' energy: -17.234 flat angles C4'-P-C4' energy: -18.073 flat angles P-C4'-P energy: -13.619 tors. eta vs tors. theta energy: -23.279 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: 1 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -265.689382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.689382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.837956 (E_RNA) where: Base-Base interactions energy: -176.611 where: short stacking energy: -73.870 Base-Backbone interact. energy: -0.286 local terms energy: -88.941135 where: bonds (distance) C4'-P energy: -18.126 bonds (distance) P-C4' energy: -17.457 flat angles C4'-P-C4' energy: -17.340 flat angles P-C4'-P energy: -11.888 tors. eta vs tors. theta energy: -24.131 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -273.836282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.836282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.166427 (E_RNA) where: Base-Base interactions energy: -189.337 where: short stacking energy: -83.418 Base-Backbone interact. energy: -0.043 local terms energy: -84.786430 where: bonds (distance) C4'-P energy: -13.184 bonds (distance) P-C4' energy: -18.034 flat angles C4'-P-C4' energy: -18.172 flat angles P-C4'-P energy: -12.318 tors. eta vs tors. theta energy: -23.080 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: 1, replica: 10 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -301.956610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.956610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.075628 (E_RNA) where: Base-Base interactions energy: -202.263 where: short stacking energy: -84.277 Base-Backbone interact. energy: -0.082 local terms energy: -99.729933 where: bonds (distance) C4'-P energy: -19.633 bonds (distance) P-C4' energy: -19.693 flat angles C4'-P-C4' energy: -17.306 flat angles P-C4'-P energy: -15.033 tors. eta vs tors. theta energy: -28.065 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -296.867867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.867867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.080779 (E_RNA) where: Base-Base interactions energy: -205.045 where: short stacking energy: -90.204 Base-Backbone interact. energy: -0.059 local terms energy: -91.976449 where: bonds (distance) C4'-P energy: -18.299 bonds (distance) P-C4' energy: -16.990 flat angles C4'-P-C4' energy: -17.605 flat angles P-C4'-P energy: -10.677 tors. eta vs tors. theta energy: -28.406 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: 7 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -289.992255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.992255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.222124 (E_RNA) where: Base-Base interactions energy: -197.045 where: short stacking energy: -81.871 Base-Backbone interact. energy: -0.136 local terms energy: -93.041214 where: bonds (distance) C4'-P energy: -18.155 bonds (distance) P-C4' energy: -15.440 flat angles C4'-P-C4' energy: -19.347 flat angles P-C4'-P energy: -14.286 tors. eta vs tors. theta energy: -25.814 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -292.297136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.297136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.123567 (E_RNA) where: Base-Base interactions energy: -198.021 where: short stacking energy: -88.340 Base-Backbone interact. energy: -0.123 local terms energy: -94.980377 where: bonds (distance) C4'-P energy: -18.598 bonds (distance) P-C4' energy: -16.526 flat angles C4'-P-C4' energy: -22.043 flat angles P-C4'-P energy: -10.644 tors. eta vs tors. theta energy: -27.170 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: 5, replica: 6 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -290.797302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.797302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.886170 (E_RNA) where: Base-Base interactions energy: -202.048 where: short stacking energy: -86.403 Base-Backbone interact. energy: -0.405 local terms energy: -88.433477 where: bonds (distance) C4'-P energy: -19.513 bonds (distance) P-C4' energy: -17.308 flat angles C4'-P-C4' energy: -18.392 flat angles P-C4'-P energy: -5.592 tors. eta vs tors. theta energy: -27.628 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -279.378696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.378696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.585969 (E_RNA) where: Base-Base interactions energy: -192.929 where: short stacking energy: -81.849 Base-Backbone interact. energy: -0.004 local terms energy: -86.652380 where: bonds (distance) C4'-P energy: -17.747 bonds (distance) P-C4' energy: -15.377 flat angles C4'-P-C4' energy: -20.452 flat angles P-C4'-P energy: -11.854 tors. eta vs tors. theta energy: -21.222 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -281.132276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.132276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.146980 (E_RNA) where: Base-Base interactions energy: -192.659 where: short stacking energy: -79.339 Base-Backbone interact. energy: 2.353 local terms energy: -90.840255 where: bonds (distance) C4'-P energy: -14.040 bonds (distance) P-C4' energy: -19.051 flat angles C4'-P-C4' energy: -18.429 flat angles P-C4'-P energy: -15.591 tors. eta vs tors. theta energy: -23.730 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -282.080777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.080777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.333576 (E_RNA) where: Base-Base interactions energy: -190.553 where: short stacking energy: -83.788 Base-Backbone interact. energy: -0.010 local terms energy: -91.770738 where: bonds (distance) C4'-P energy: -19.363 bonds (distance) P-C4' energy: -15.558 flat angles C4'-P-C4' energy: -18.756 flat angles P-C4'-P energy: -13.364 tors. eta vs tors. theta energy: -24.730 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -273.403307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.403307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.545021 (E_RNA) where: Base-Base interactions energy: -191.328 where: short stacking energy: -78.854 Base-Backbone interact. energy: -0.049 local terms energy: -82.168361 where: bonds (distance) C4'-P energy: -14.648 bonds (distance) P-C4' energy: -18.143 flat angles C4'-P-C4' energy: -13.057 flat angles P-C4'-P energy: -9.673 tors. eta vs tors. theta energy: -26.647 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: 10, replica: 5 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -265.400952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.400952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.960887 (E_RNA) where: Base-Base interactions energy: -185.809 where: short stacking energy: -81.030 Base-Backbone interact. energy: -0.008 local terms energy: -80.144516 where: bonds (distance) C4'-P energy: -10.076 bonds (distance) P-C4' energy: -20.560 flat angles C4'-P-C4' energy: -12.971 flat angles P-C4'-P energy: -10.844 tors. eta vs tors. theta energy: -25.693 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: 1, replica: 8 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -301.216438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.216438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.531388 (E_RNA) where: Base-Base interactions energy: -206.164 where: short stacking energy: -85.526 Base-Backbone interact. energy: -0.263 local terms energy: -95.103995 where: bonds (distance) C4'-P energy: -20.962 bonds (distance) P-C4' energy: -15.710 flat angles C4'-P-C4' energy: -20.614 flat angles P-C4'-P energy: -11.811 tors. eta vs tors. theta energy: -26.007 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -299.612902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.612902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.700049 (E_RNA) where: Base-Base interactions energy: -199.438 where: short stacking energy: -86.050 Base-Backbone interact. energy: -0.000 local terms energy: -100.262046 where: bonds (distance) C4'-P energy: -18.797 bonds (distance) P-C4' energy: -21.306 flat angles C4'-P-C4' energy: -19.930 flat angles P-C4'-P energy: -12.897 tors. eta vs tors. theta energy: -27.331 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: 318 Temperature: 1.000000 Total energy: -295.833992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.833992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.849639 (E_RNA) where: Base-Base interactions energy: -202.631 where: short stacking energy: -88.400 Base-Backbone interact. energy: -0.288 local terms energy: -92.930777 where: bonds (distance) C4'-P energy: -17.227 bonds (distance) P-C4' energy: -14.753 flat angles C4'-P-C4' energy: -20.221 flat angles P-C4'-P energy: -13.979 tors. eta vs tors. theta energy: -26.750 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: 4, replica: 9 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -291.502515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.502515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.573130 (E_RNA) where: Base-Base interactions energy: -193.960 where: short stacking energy: -84.694 Base-Backbone interact. energy: -0.004 local terms energy: -97.608449 where: bonds (distance) C4'-P energy: -15.145 bonds (distance) P-C4' energy: -20.573 flat angles C4'-P-C4' energy: -20.266 flat angles P-C4'-P energy: -12.959 tors. eta vs tors. theta energy: -28.665 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -287.250121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.250121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.348472 (E_RNA) where: Base-Base interactions energy: -202.254 where: short stacking energy: -87.521 Base-Backbone interact. energy: -0.002 local terms energy: -85.093100 where: bonds (distance) C4'-P energy: -14.570 bonds (distance) P-C4' energy: -14.714 flat angles C4'-P-C4' energy: -17.347 flat angles P-C4'-P energy: -12.858 tors. eta vs tors. theta energy: -25.605 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: 6 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -283.439411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.439411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.758694 (E_RNA) where: Base-Base interactions energy: -193.442 where: short stacking energy: -81.502 Base-Backbone interact. energy: -0.398 local terms energy: -89.918648 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -14.212 flat angles C4'-P-C4' energy: -16.245 flat angles P-C4'-P energy: -15.649 tors. eta vs tors. theta energy: -22.537 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -277.883237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.883237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.253381 (E_RNA) where: Base-Base interactions energy: -195.785 where: short stacking energy: -83.889 Base-Backbone interact. energy: -0.300 local terms energy: -82.168531 where: bonds (distance) C4'-P energy: -14.027 bonds (distance) P-C4' energy: -12.977 flat angles C4'-P-C4' energy: -21.904 flat angles P-C4'-P energy: -7.463 tors. eta vs tors. theta energy: -25.797 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: 3 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -278.345876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.345876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.512579 (E_RNA) where: Base-Base interactions energy: -189.101 where: short stacking energy: -84.377 Base-Backbone interact. energy: -0.058 local terms energy: -89.353630 where: bonds (distance) C4'-P energy: -16.760 bonds (distance) P-C4' energy: -19.402 flat angles C4'-P-C4' energy: -17.089 flat angles P-C4'-P energy: -13.671 tors. eta vs tors. theta energy: -22.433 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -268.008256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.008256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.309339 (E_RNA) where: Base-Base interactions energy: -183.558 where: short stacking energy: -77.179 Base-Backbone interact. energy: -0.006 local terms energy: -84.744869 where: bonds (distance) C4'-P energy: -13.003 bonds (distance) P-C4' energy: -13.140 flat angles C4'-P-C4' energy: -19.686 flat angles P-C4'-P energy: -12.679 tors. eta vs tors. theta energy: -26.237 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -267.886366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.886366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.196160 (E_RNA) where: Base-Base interactions energy: -184.059 where: short stacking energy: -79.019 Base-Backbone interact. energy: -0.000 local terms energy: -84.136463 where: bonds (distance) C4'-P energy: -16.567 bonds (distance) P-C4' energy: -17.360 flat angles C4'-P-C4' energy: -17.066 flat angles P-C4'-P energy: -5.449 tors. eta vs tors. theta energy: -27.695 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -304.906984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.906984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.038931 (E_RNA) where: Base-Base interactions energy: -211.849 where: short stacking energy: -89.411 Base-Backbone interact. energy: -0.702 local terms energy: -92.487413 where: bonds (distance) C4'-P energy: -14.383 bonds (distance) P-C4' energy: -18.335 flat angles C4'-P-C4' energy: -19.776 flat angles P-C4'-P energy: -13.087 tors. eta vs tors. theta energy: -26.907 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: 10 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -295.981529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.981529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.008211 (E_RNA) where: Base-Base interactions energy: -205.099 where: short stacking energy: -88.884 Base-Backbone interact. energy: -0.004 local terms energy: -90.904464 where: bonds (distance) C4'-P energy: -16.346 bonds (distance) P-C4' energy: -17.178 flat angles C4'-P-C4' energy: -18.719 flat angles P-C4'-P energy: -13.638 tors. eta vs tors. theta energy: -25.024 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -293.739216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.739216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.851800 (E_RNA) where: Base-Base interactions energy: -202.709 where: short stacking energy: -87.007 Base-Backbone interact. energy: -0.007 local terms energy: -91.136177 where: bonds (distance) C4'-P energy: -14.275 bonds (distance) P-C4' energy: -19.840 flat angles C4'-P-C4' energy: -18.924 flat angles P-C4'-P energy: -11.860 tors. eta vs tors. theta energy: -26.236 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: 4 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -286.047685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.047685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.317524 (E_RNA) where: Base-Base interactions energy: -201.907 where: short stacking energy: -91.048 Base-Backbone interact. energy: -0.024 local terms energy: -84.386388 where: bonds (distance) C4'-P energy: -14.552 bonds (distance) P-C4' energy: -18.255 flat angles C4'-P-C4' energy: -18.946 flat angles P-C4'-P energy: -6.840 tors. eta vs tors. theta energy: -25.793 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -285.910736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.910736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.020051 (E_RNA) where: Base-Base interactions energy: -200.091 where: short stacking energy: -84.585 Base-Backbone interact. energy: -0.019 local terms energy: -85.910243 where: bonds (distance) C4'-P energy: -15.732 bonds (distance) P-C4' energy: -15.546 flat angles C4'-P-C4' energy: -20.361 flat angles P-C4'-P energy: -8.206 tors. eta vs tors. theta energy: -26.064 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -276.135424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.135424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.440903 (E_RNA) where: Base-Base interactions energy: -191.077 where: short stacking energy: -76.056 Base-Backbone interact. energy: -0.006 local terms energy: -85.357797 where: bonds (distance) C4'-P energy: -14.028 bonds (distance) P-C4' energy: -18.750 flat angles C4'-P-C4' energy: -18.211 flat angles P-C4'-P energy: -10.686 tors. eta vs tors. theta energy: -23.682 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -278.563788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.563788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.706683 (E_RNA) where: Base-Base interactions energy: -188.545 where: short stacking energy: -79.639 Base-Backbone interact. energy: -0.651 local terms energy: -89.510962 where: bonds (distance) C4'-P energy: -18.862 bonds (distance) P-C4' energy: -18.076 flat angles C4'-P-C4' energy: -17.352 flat angles P-C4'-P energy: -10.625 tors. eta vs tors. theta energy: -24.596 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -281.124924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.124924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.291881 (E_RNA) where: Base-Base interactions energy: -200.263 where: short stacking energy: -82.378 Base-Backbone interact. energy: -0.080 local terms energy: -80.948689 where: bonds (distance) C4'-P energy: -14.173 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -12.226 flat angles P-C4'-P energy: -9.216 tors. eta vs tors. theta energy: -25.637 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -270.456257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.456257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.586211 (E_RNA) where: Base-Base interactions energy: -188.755 where: short stacking energy: -72.520 Base-Backbone interact. energy: -0.334 local terms energy: -81.496941 where: bonds (distance) C4'-P energy: -15.683 bonds (distance) P-C4' energy: -13.709 flat angles C4'-P-C4' energy: -14.838 flat angles P-C4'-P energy: -15.179 tors. eta vs tors. theta energy: -22.089 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -275.443633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.443633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.596895 (E_RNA) where: Base-Base interactions energy: -190.993 where: short stacking energy: -83.756 Base-Backbone interact. energy: 0.665 local terms energy: -85.268702 where: bonds (distance) C4'-P energy: -12.811 bonds (distance) P-C4' energy: -14.450 flat angles C4'-P-C4' energy: -20.444 flat angles P-C4'-P energy: -9.816 tors. eta vs tors. theta energy: -27.748 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: 1, replica: 10 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -307.620645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.620645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.757416 (E_RNA) where: Base-Base interactions energy: -206.738 where: short stacking energy: -89.822 Base-Backbone interact. energy: -0.001 local terms energy: -101.019008 where: bonds (distance) C4'-P energy: -18.776 bonds (distance) P-C4' energy: -19.008 flat angles C4'-P-C4' energy: -19.142 flat angles P-C4'-P energy: -14.240 tors. eta vs tors. theta energy: -29.854 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -299.010861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.010861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.043243 (E_RNA) where: Base-Base interactions energy: -206.360 where: short stacking energy: -88.597 Base-Backbone interact. energy: -0.004 local terms energy: -92.679608 where: bonds (distance) C4'-P energy: -17.439 bonds (distance) P-C4' energy: -15.070 flat angles C4'-P-C4' energy: -19.154 flat angles P-C4'-P energy: -13.189 tors. eta vs tors. theta energy: -27.827 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -293.412224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.412224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.489987 (E_RNA) where: Base-Base interactions energy: -211.777 where: short stacking energy: -92.365 Base-Backbone interact. energy: -0.003 local terms energy: -81.709265 where: bonds (distance) C4'-P energy: -13.390 bonds (distance) P-C4' energy: -13.690 flat angles C4'-P-C4' energy: -19.564 flat angles P-C4'-P energy: -7.052 tors. eta vs tors. theta energy: -28.014 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -292.836533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.836533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.186620 (E_RNA) where: Base-Base interactions energy: -196.355 where: short stacking energy: -84.755 Base-Backbone interact. energy: -0.427 local terms energy: -96.404773 where: bonds (distance) C4'-P energy: -15.335 bonds (distance) P-C4' energy: -19.051 flat angles C4'-P-C4' energy: -20.357 flat angles P-C4'-P energy: -12.808 tors. eta vs tors. theta energy: -28.854 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: 6 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -289.205568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.205568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.217013 (E_RNA) where: Base-Base interactions energy: -202.213 where: short stacking energy: -86.016 Base-Backbone interact. energy: -0.071 local terms energy: -86.932527 where: bonds (distance) C4'-P energy: -15.177 bonds (distance) P-C4' energy: -17.380 flat angles C4'-P-C4' energy: -19.059 flat angles P-C4'-P energy: -10.697 tors. eta vs tors. theta energy: -24.619 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: 6, replica: 9 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -292.429977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.429977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.769302 (E_RNA) where: Base-Base interactions energy: -202.080 where: short stacking energy: -88.155 Base-Backbone interact. energy: -0.001 local terms energy: -90.687881 where: bonds (distance) C4'-P energy: -13.506 bonds (distance) P-C4' energy: -20.654 flat angles C4'-P-C4' energy: -16.833 flat angles P-C4'-P energy: -12.114 tors. eta vs tors. theta energy: -27.582 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -272.638008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.638008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.894527 (E_RNA) where: Base-Base interactions energy: -192.108 where: short stacking energy: -76.933 Base-Backbone interact. energy: -0.046 local terms energy: -80.740580 where: bonds (distance) C4'-P energy: -15.903 bonds (distance) P-C4' energy: -11.882 flat angles C4'-P-C4' energy: -19.023 flat angles P-C4'-P energy: -12.935 tors. eta vs tors. theta energy: -20.996 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -261.709148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.709148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.161538 (E_RNA) where: Base-Base interactions energy: -177.067 where: short stacking energy: -71.997 Base-Backbone interact. energy: -0.070 local terms energy: -85.024986 where: bonds (distance) C4'-P energy: -16.772 bonds (distance) P-C4' energy: -14.325 flat angles C4'-P-C4' energy: -18.909 flat angles P-C4'-P energy: -12.599 tors. eta vs tors. theta energy: -22.420 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: 320 Temperature: 1.300000 Total energy: -262.447403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.447403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.611776 (E_RNA) where: Base-Base interactions energy: -189.060 where: short stacking energy: -76.958 Base-Backbone interact. energy: 0.803 local terms energy: -74.354748 where: bonds (distance) C4'-P energy: -11.602 bonds (distance) P-C4' energy: -10.613 flat angles C4'-P-C4' energy: -17.608 flat angles P-C4'-P energy: -13.325 tors. eta vs tors. theta energy: -21.207 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -272.321626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.321626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.337809 (E_RNA) where: Base-Base interactions energy: -194.156 where: short stacking energy: -79.206 Base-Backbone interact. energy: -0.239 local terms energy: -77.942196 where: bonds (distance) C4'-P energy: -9.580 bonds (distance) P-C4' energy: -12.634 flat angles C4'-P-C4' energy: -20.267 flat angles P-C4'-P energy: -13.815 tors. eta vs tors. theta energy: -21.646 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: 1, replica: 10 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -297.650062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.650062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.986144 (E_RNA) where: Base-Base interactions energy: -199.973 where: short stacking energy: -86.314 Base-Backbone interact. energy: -0.285 local terms energy: -97.727970 where: bonds (distance) C4'-P energy: -17.724 bonds (distance) P-C4' energy: -17.230 flat angles C4'-P-C4' energy: -21.618 flat angles P-C4'-P energy: -15.498 tors. eta vs tors. theta energy: -25.658 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -294.148174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.148174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.148174 (E_RNA) where: Base-Base interactions energy: -206.075 where: short stacking energy: -90.269 Base-Backbone interact. energy: -0.323 local terms energy: -87.750664 where: bonds (distance) C4'-P energy: -17.754 bonds (distance) P-C4' energy: -12.318 flat angles C4'-P-C4' energy: -20.861 flat angles P-C4'-P energy: -11.977 tors. eta vs tors. theta energy: -24.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -291.155728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.155728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.248270 (E_RNA) where: Base-Base interactions energy: -200.119 where: short stacking energy: -82.443 Base-Backbone interact. energy: -0.001 local terms energy: -91.127588 where: bonds (distance) C4'-P energy: -18.462 bonds (distance) P-C4' energy: -18.646 flat angles C4'-P-C4' energy: -19.633 flat angles P-C4'-P energy: -8.904 tors. eta vs tors. theta energy: -25.482 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: 7 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -288.784603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.784603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.811820 (E_RNA) where: Base-Base interactions energy: -196.666 where: short stacking energy: -82.213 Base-Backbone interact. energy: -0.003 local terms energy: -92.142534 where: bonds (distance) C4'-P energy: -19.015 bonds (distance) P-C4' energy: -14.340 flat angles C4'-P-C4' energy: -18.545 flat angles P-C4'-P energy: -12.710 tors. eta vs tors. theta energy: -27.533 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: 5, replica: 6 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -287.769833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.769833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.662499 (E_RNA) where: Base-Base interactions energy: -195.717 where: short stacking energy: -82.763 Base-Backbone interact. energy: -0.457 local terms energy: -92.489025 where: bonds (distance) C4'-P energy: -19.029 bonds (distance) P-C4' energy: -16.566 flat angles C4'-P-C4' energy: -19.690 flat angles P-C4'-P energy: -12.753 tors. eta vs tors. theta energy: -24.451 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -284.544682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.544682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.662789 (E_RNA) where: Base-Base interactions energy: -203.038 where: short stacking energy: -82.804 Base-Backbone interact. energy: -0.002 local terms energy: -81.622920 where: bonds (distance) C4'-P energy: -13.006 bonds (distance) P-C4' energy: -15.528 flat angles C4'-P-C4' energy: -16.745 flat angles P-C4'-P energy: -6.976 tors. eta vs tors. theta energy: -29.368 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -283.451919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.451919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.801475 (E_RNA) where: Base-Base interactions energy: -188.029 where: short stacking energy: -88.862 Base-Backbone interact. energy: -0.004 local terms energy: -95.768710 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -20.848 flat angles C4'-P-C4' energy: -18.036 flat angles P-C4'-P energy: -8.015 tors. eta vs tors. theta energy: -28.384 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -273.854227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.854227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.431901 (E_RNA) where: Base-Base interactions energy: -190.787 where: short stacking energy: -83.413 Base-Backbone interact. energy: -0.297 local terms energy: -83.348544 where: bonds (distance) C4'-P energy: -20.420 bonds (distance) P-C4' energy: -12.057 flat angles C4'-P-C4' energy: -17.976 flat angles P-C4'-P energy: -8.065 tors. eta vs tors. theta energy: -24.831 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: 1 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -231.015284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.015284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.143197 (E_RNA) where: Base-Base interactions energy: -167.594 where: short stacking energy: -77.520 Base-Backbone interact. energy: 1.067 local terms energy: -66.615934 where: bonds (distance) C4'-P energy: -2.249 bonds (distance) P-C4' energy: -20.094 flat angles C4'-P-C4' energy: -16.254 flat angles P-C4'-P energy: -8.990 tors. eta vs tors. theta energy: -19.029 Dist. restrs. and SS energy: 2.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -253.140762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.140762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.049752 (E_RNA) where: Base-Base interactions energy: -172.221 where: short stacking energy: -71.050 Base-Backbone interact. energy: -0.472 local terms energy: -81.356246 where: bonds (distance) C4'-P energy: -14.649 bonds (distance) P-C4' energy: -16.211 flat angles C4'-P-C4' energy: -15.919 flat angles P-C4'-P energy: -10.762 tors. eta vs tors. theta energy: -23.815 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: 1, replica: 10 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -297.428798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.428798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.514674 (E_RNA) where: Base-Base interactions energy: -202.140 where: short stacking energy: -84.714 Base-Backbone interact. energy: -0.000 local terms energy: -95.374336 where: bonds (distance) C4'-P energy: -19.160 bonds (distance) P-C4' energy: -18.280 flat angles C4'-P-C4' energy: -18.821 flat angles P-C4'-P energy: -13.425 tors. eta vs tors. theta energy: -25.688 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -301.838708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.838708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.896991 (E_RNA) where: Base-Base interactions energy: -204.398 where: short stacking energy: -88.870 Base-Backbone interact. energy: -0.121 local terms energy: -97.377642 where: bonds (distance) C4'-P energy: -19.687 bonds (distance) P-C4' energy: -17.998 flat angles C4'-P-C4' energy: -19.005 flat angles P-C4'-P energy: -12.506 tors. eta vs tors. theta energy: -28.182 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -285.942501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.942501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.075970 (E_RNA) where: Base-Base interactions energy: -197.389 where: short stacking energy: -83.522 Base-Backbone interact. energy: -0.005 local terms energy: -88.682445 where: bonds (distance) C4'-P energy: -14.598 bonds (distance) P-C4' energy: -18.582 flat angles C4'-P-C4' energy: -15.601 flat angles P-C4'-P energy: -16.222 tors. eta vs tors. theta energy: -23.680 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -291.186251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.186251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.303220 (E_RNA) where: Base-Base interactions energy: -197.699 where: short stacking energy: -89.606 Base-Backbone interact. energy: -0.002 local terms energy: -93.602987 where: bonds (distance) C4'-P energy: -21.177 bonds (distance) P-C4' energy: -17.312 flat angles C4'-P-C4' energy: -17.868 flat angles P-C4'-P energy: -10.405 tors. eta vs tors. theta energy: -26.841 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -282.226241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.226241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.468242 (E_RNA) where: Base-Base interactions energy: -195.856 where: short stacking energy: -82.453 Base-Backbone interact. energy: -0.169 local terms energy: -86.442412 where: bonds (distance) C4'-P energy: -16.983 bonds (distance) P-C4' energy: -12.107 flat angles C4'-P-C4' energy: -16.800 flat angles P-C4'-P energy: -12.379 tors. eta vs tors. theta energy: -28.173 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -292.924883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.924883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.108825 (E_RNA) where: Base-Base interactions energy: -198.204 where: short stacking energy: -85.492 Base-Backbone interact. energy: -0.046 local terms energy: -94.858198 where: bonds (distance) C4'-P energy: -15.695 bonds (distance) P-C4' energy: -17.362 flat angles C4'-P-C4' energy: -20.163 flat angles P-C4'-P energy: -15.203 tors. eta vs tors. theta energy: -26.435 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: 5 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -286.229157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.229157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.247519 (E_RNA) where: Base-Base interactions energy: -202.292 where: short stacking energy: -87.194 Base-Backbone interact. energy: -0.291 local terms energy: -83.665500 where: bonds (distance) C4'-P energy: -17.277 bonds (distance) P-C4' energy: -15.499 flat angles C4'-P-C4' energy: -18.582 flat angles P-C4'-P energy: -7.178 tors. eta vs tors. theta energy: -25.130 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: 8, replica: 9 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -273.862847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.862847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.332600 (E_RNA) where: Base-Base interactions energy: -189.157 where: short stacking energy: -77.931 Base-Backbone interact. energy: -0.001 local terms energy: -85.174283 where: bonds (distance) C4'-P energy: -15.719 bonds (distance) P-C4' energy: -11.740 flat angles C4'-P-C4' energy: -20.661 flat angles P-C4'-P energy: -13.048 tors. eta vs tors. theta energy: -24.006 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: 3 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -271.604330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.604330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.167570 (E_RNA) where: Base-Base interactions energy: -188.778 where: short stacking energy: -77.345 Base-Backbone interact. energy: -0.013 local terms energy: -83.375787 where: bonds (distance) C4'-P energy: -16.233 bonds (distance) P-C4' energy: -15.453 flat angles C4'-P-C4' energy: -16.517 flat angles P-C4'-P energy: -9.328 tors. eta vs tors. theta energy: -25.845 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -221.566212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.566212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.888012 (E_RNA) where: Base-Base interactions energy: -155.565 where: short stacking energy: -55.785 Base-Backbone interact. energy: -0.025 local terms energy: -66.297848 where: bonds (distance) C4'-P energy: -11.468 bonds (distance) P-C4' energy: -15.250 flat angles C4'-P-C4' energy: -12.998 flat angles P-C4'-P energy: -9.500 tors. eta vs tors. theta energy: -17.081 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -298.558283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.558283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.764321 (E_RNA) where: Base-Base interactions energy: -206.021 where: short stacking energy: -90.960 Base-Backbone interact. energy: -0.019 local terms energy: -92.725103 where: bonds (distance) C4'-P energy: -18.556 bonds (distance) P-C4' energy: -16.691 flat angles C4'-P-C4' energy: -18.654 flat angles P-C4'-P energy: -11.554 tors. eta vs tors. theta energy: -27.270 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: 7 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -300.168868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.168868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.314474 (E_RNA) where: Base-Base interactions energy: -201.662 where: short stacking energy: -84.322 Base-Backbone interact. energy: -1.044 local terms energy: -97.608450 where: bonds (distance) C4'-P energy: -16.690 bonds (distance) P-C4' energy: -20.619 flat angles C4'-P-C4' energy: -19.500 flat angles P-C4'-P energy: -14.715 tors. eta vs tors. theta energy: -26.085 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -291.496465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.496465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.545308 (E_RNA) where: Base-Base interactions energy: -203.878 where: short stacking energy: -87.216 Base-Backbone interact. energy: -0.101 local terms energy: -87.566625 where: bonds (distance) C4'-P energy: -14.147 bonds (distance) P-C4' energy: -13.705 flat angles C4'-P-C4' energy: -18.751 flat angles P-C4'-P energy: -12.600 tors. eta vs tors. theta energy: -28.363 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -285.718471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.718471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.743232 (E_RNA) where: Base-Base interactions energy: -195.289 where: short stacking energy: -81.837 Base-Backbone interact. energy: -0.104 local terms energy: -90.350954 where: bonds (distance) C4'-P energy: -15.223 bonds (distance) P-C4' energy: -16.767 flat angles C4'-P-C4' energy: -21.315 flat angles P-C4'-P energy: -11.561 tors. eta vs tors. theta energy: -25.484 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: 5, replica: 8 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -289.421068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.421068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.435743 (E_RNA) where: Base-Base interactions energy: -190.473 where: short stacking energy: -81.865 Base-Backbone interact. energy: -0.002 local terms energy: -98.960733 where: bonds (distance) C4'-P energy: -20.079 bonds (distance) P-C4' energy: -18.581 flat angles C4'-P-C4' energy: -19.822 flat angles P-C4'-P energy: -14.713 tors. eta vs tors. theta energy: -25.765 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -282.403229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.403229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.585602 (E_RNA) where: Base-Base interactions energy: -191.478 where: short stacking energy: -77.484 Base-Backbone interact. energy: -0.018 local terms energy: -91.089423 where: bonds (distance) C4'-P energy: -18.718 bonds (distance) P-C4' energy: -16.533 flat angles C4'-P-C4' energy: -19.506 flat angles P-C4'-P energy: -8.893 tors. eta vs tors. theta energy: -27.440 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: 7, replica: 6 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -285.519725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.519725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.637086 (E_RNA) where: Base-Base interactions energy: -195.823 where: short stacking energy: -84.611 Base-Backbone interact. energy: -0.144 local terms energy: -89.669369 where: bonds (distance) C4'-P energy: -12.396 bonds (distance) P-C4' energy: -20.659 flat angles C4'-P-C4' energy: -18.570 flat angles P-C4'-P energy: -9.594 tors. eta vs tors. theta energy: -28.451 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -262.068060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.068060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.396914 (E_RNA) where: Base-Base interactions energy: -186.017 where: short stacking energy: -77.527 Base-Backbone interact. energy: -0.115 local terms energy: -76.264779 where: bonds (distance) C4'-P energy: -10.939 bonds (distance) P-C4' energy: -14.714 flat angles C4'-P-C4' energy: -15.971 flat angles P-C4'-P energy: -6.655 tors. eta vs tors. theta energy: -27.986 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: 9 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -269.923312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.923312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.030371 (E_RNA) where: Base-Base interactions energy: -190.720 where: short stacking energy: -80.695 Base-Backbone interact. energy: -0.063 local terms energy: -79.247460 where: bonds (distance) C4'-P energy: -15.141 bonds (distance) P-C4' energy: -17.311 flat angles C4'-P-C4' energy: -17.424 flat angles P-C4'-P energy: -4.953 tors. eta vs tors. theta energy: -24.418 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -234.962660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.962660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.646894 (E_RNA) where: Base-Base interactions energy: -157.902 where: short stacking energy: -61.577 Base-Backbone interact. energy: -0.152 local terms energy: -80.592234 where: bonds (distance) C4'-P energy: -13.203 bonds (distance) P-C4' energy: -19.996 flat angles C4'-P-C4' energy: -17.153 flat angles P-C4'-P energy: -10.921 tors. eta vs tors. theta energy: -19.320 Dist. restrs. and SS energy: 3.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -303.858145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.858145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.874444 (E_RNA) where: Base-Base interactions energy: -207.510 where: short stacking energy: -92.316 Base-Backbone interact. energy: -0.100 local terms energy: -96.264710 where: bonds (distance) C4'-P energy: -16.727 bonds (distance) P-C4' energy: -18.367 flat angles C4'-P-C4' energy: -21.903 flat angles P-C4'-P energy: -12.080 tors. eta vs tors. theta energy: -27.188 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -300.920435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.920435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.926838 (E_RNA) where: Base-Base interactions energy: -200.001 where: short stacking energy: -84.656 Base-Backbone interact. energy: -0.003 local terms energy: -100.923154 where: bonds (distance) C4'-P energy: -17.787 bonds (distance) P-C4' energy: -19.755 flat angles C4'-P-C4' energy: -19.148 flat angles P-C4'-P energy: -16.055 tors. eta vs tors. theta energy: -28.178 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -290.211897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.211897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.222143 (E_RNA) where: Base-Base interactions energy: -195.164 where: short stacking energy: -79.460 Base-Backbone interact. energy: -0.618 local terms energy: -94.439600 where: bonds (distance) C4'-P energy: -15.309 bonds (distance) P-C4' energy: -20.272 flat angles C4'-P-C4' energy: -20.413 flat angles P-C4'-P energy: -13.530 tors. eta vs tors. theta energy: -24.915 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: 4, replica: 4 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -294.813914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.813914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.891519 (E_RNA) where: Base-Base interactions energy: -205.463 where: short stacking energy: -91.667 Base-Backbone interact. energy: -0.005 local terms energy: -89.423099 where: bonds (distance) C4'-P energy: -18.004 bonds (distance) P-C4' energy: -15.808 flat angles C4'-P-C4' energy: -16.641 flat angles P-C4'-P energy: -10.353 tors. eta vs tors. theta energy: -28.616 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: 5, replica: 5 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -287.253428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.253428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.339180 (E_RNA) where: Base-Base interactions energy: -194.822 where: short stacking energy: -82.869 Base-Backbone interact. energy: -0.387 local terms energy: -92.129924 where: bonds (distance) C4'-P energy: -17.011 bonds (distance) P-C4' energy: -17.147 flat angles C4'-P-C4' energy: -19.363 flat angles P-C4'-P energy: -13.550 tors. eta vs tors. theta energy: -25.058 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -279.837988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.837988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.239054 (E_RNA) where: Base-Base interactions energy: -188.239 where: short stacking energy: -76.636 Base-Backbone interact. energy: -0.910 local terms energy: -91.090425 where: bonds (distance) C4'-P energy: -15.385 bonds (distance) P-C4' energy: -17.475 flat angles C4'-P-C4' energy: -21.505 flat angles P-C4'-P energy: -11.979 tors. eta vs tors. theta energy: -24.746 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -278.215299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.215299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.482111 (E_RNA) where: Base-Base interactions energy: -193.420 where: short stacking energy: -83.589 Base-Backbone interact. energy: -0.042 local terms energy: -85.020431 where: bonds (distance) C4'-P energy: -12.536 bonds (distance) P-C4' energy: -15.219 flat angles C4'-P-C4' energy: -16.774 flat angles P-C4'-P energy: -16.670 tors. eta vs tors. theta energy: -23.821 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -277.406389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.406389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.667894 (E_RNA) where: Base-Base interactions energy: -185.677 where: short stacking energy: -78.168 Base-Backbone interact. energy: -0.005 local terms energy: -91.985875 where: bonds (distance) C4'-P energy: -15.513 bonds (distance) P-C4' energy: -21.961 flat angles C4'-P-C4' energy: -17.113 flat angles P-C4'-P energy: -12.538 tors. eta vs tors. theta energy: -24.860 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -228.962296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.962296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.259469 (E_RNA) where: Base-Base interactions energy: -155.542 where: short stacking energy: -62.954 Base-Backbone interact. energy: -0.563 local terms energy: -74.154360 where: bonds (distance) C4'-P energy: -10.585 bonds (distance) P-C4' energy: -15.802 flat angles C4'-P-C4' energy: -18.582 flat angles P-C4'-P energy: -10.511 tors. eta vs tors. theta energy: -18.676 Dist. restrs. and SS energy: 1.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -256.750061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.750061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.740410 (E_RNA) where: Base-Base interactions energy: -175.301 where: short stacking energy: -74.677 Base-Backbone interact. energy: -0.222 local terms energy: -82.218031 where: bonds (distance) C4'-P energy: -15.182 bonds (distance) P-C4' energy: -13.161 flat angles C4'-P-C4' energy: -18.031 flat angles P-C4'-P energy: -15.206 tors. eta vs tors. theta energy: -20.638 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -301.913870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.913870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.974364 (E_RNA) where: Base-Base interactions energy: -217.772 where: short stacking energy: -95.172 Base-Backbone interact. energy: -0.000 local terms energy: -84.202389 where: bonds (distance) C4'-P energy: -13.791 bonds (distance) P-C4' energy: -16.173 flat angles C4'-P-C4' energy: -19.553 flat angles P-C4'-P energy: -9.304 tors. eta vs tors. theta energy: -25.381 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: 2 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -301.128916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.128916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.152612 (E_RNA) where: Base-Base interactions energy: -202.582 where: short stacking energy: -87.552 Base-Backbone interact. energy: -0.008 local terms energy: -98.562966 where: bonds (distance) C4'-P energy: -18.016 bonds (distance) P-C4' energy: -21.243 flat angles C4'-P-C4' energy: -20.580 flat angles P-C4'-P energy: -11.518 tors. eta vs tors. theta energy: -27.206 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -302.704544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.704544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.754556 (E_RNA) where: Base-Base interactions energy: -214.212 where: short stacking energy: -89.104 Base-Backbone interact. energy: -0.696 local terms energy: -87.846733 where: bonds (distance) C4'-P energy: -15.804 bonds (distance) P-C4' energy: -17.618 flat angles C4'-P-C4' energy: -16.160 flat angles P-C4'-P energy: -11.049 tors. eta vs tors. theta energy: -27.214 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: 5 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -287.636569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.636569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.709382 (E_RNA) where: Base-Base interactions energy: -197.655 where: short stacking energy: -82.414 Base-Backbone interact. energy: -0.003 local terms energy: -90.051662 where: bonds (distance) C4'-P energy: -15.599 bonds (distance) P-C4' energy: -16.066 flat angles C4'-P-C4' energy: -20.388 flat angles P-C4'-P energy: -11.195 tors. eta vs tors. theta energy: -26.803 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: 325 Temperature: 1.100000 Total energy: -286.017187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.017187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.251109 (E_RNA) where: Base-Base interactions energy: -194.807 where: short stacking energy: -83.297 Base-Backbone interact. energy: -0.022 local terms energy: -91.422234 where: bonds (distance) C4'-P energy: -18.573 bonds (distance) P-C4' energy: -16.288 flat angles C4'-P-C4' energy: -20.418 flat angles P-C4'-P energy: -10.617 tors. eta vs tors. theta energy: -25.526 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -283.052645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.052645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.057220 (E_RNA) where: Base-Base interactions energy: -196.501 where: short stacking energy: -82.834 Base-Backbone interact. energy: -0.135 local terms energy: -86.421238 where: bonds (distance) C4'-P energy: -17.819 bonds (distance) P-C4' energy: -18.202 flat angles C4'-P-C4' energy: -20.025 flat angles P-C4'-P energy: -5.765 tors. eta vs tors. theta energy: -24.610 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -278.890333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.890333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.662594 (E_RNA) where: Base-Base interactions energy: -187.487 where: short stacking energy: -80.394 Base-Backbone interact. energy: -0.194 local terms energy: -91.982002 where: bonds (distance) C4'-P energy: -18.532 bonds (distance) P-C4' energy: -19.953 flat angles C4'-P-C4' energy: -17.064 flat angles P-C4'-P energy: -11.616 tors. eta vs tors. theta energy: -24.818 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -234.450858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.450858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.176517 (E_RNA) where: Base-Base interactions energy: -167.175 where: short stacking energy: -64.855 Base-Backbone interact. energy: -0.736 local terms energy: -67.265336 where: bonds (distance) C4'-P energy: -10.580 bonds (distance) P-C4' energy: -15.885 flat angles C4'-P-C4' energy: -15.133 flat angles P-C4'-P energy: -10.567 tors. eta vs tors. theta energy: -15.100 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: 9, replica: 6 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -270.689871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.689871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.864787 (E_RNA) where: Base-Base interactions energy: -189.346 where: short stacking energy: -83.822 Base-Backbone interact. energy: -0.000 local terms energy: -81.518367 where: bonds (distance) C4'-P energy: -12.644 bonds (distance) P-C4' energy: -13.729 flat angles C4'-P-C4' energy: -15.871 flat angles P-C4'-P energy: -13.266 tors. eta vs tors. theta energy: -26.008 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -253.647146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.647146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.820975 (E_RNA) where: Base-Base interactions energy: -177.083 where: short stacking energy: -71.424 Base-Backbone interact. energy: 0.727 local terms energy: -77.464287 where: bonds (distance) C4'-P energy: -11.214 bonds (distance) P-C4' energy: -11.395 flat angles C4'-P-C4' energy: -17.149 flat angles P-C4'-P energy: -12.814 tors. eta vs tors. theta energy: -24.893 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: 1, replica: 2 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -309.153678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.153678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.329574 (E_RNA) where: Base-Base interactions energy: -207.775 where: short stacking energy: -91.498 Base-Backbone interact. energy: -0.102 local terms energy: -101.451961 where: bonds (distance) C4'-P energy: -21.045 bonds (distance) P-C4' energy: -19.618 flat angles C4'-P-C4' energy: -21.394 flat angles P-C4'-P energy: -11.618 tors. eta vs tors. theta energy: -27.778 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: 10 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -298.090282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.090282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.231969 (E_RNA) where: Base-Base interactions energy: -202.433 where: short stacking energy: -89.967 Base-Backbone interact. energy: -0.097 local terms energy: -95.701334 where: bonds (distance) C4'-P energy: -17.519 bonds (distance) P-C4' energy: -19.882 flat angles C4'-P-C4' energy: -20.738 flat angles P-C4'-P energy: -8.222 tors. eta vs tors. theta energy: -29.340 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: 5 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -292.140827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.140827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.267323 (E_RNA) where: Base-Base interactions energy: -203.096 where: short stacking energy: -88.287 Base-Backbone interact. energy: -0.002 local terms energy: -89.169337 where: bonds (distance) C4'-P energy: -16.549 bonds (distance) P-C4' energy: -15.686 flat angles C4'-P-C4' energy: -18.172 flat angles P-C4'-P energy: -12.107 tors. eta vs tors. theta energy: -26.656 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -291.985125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.985125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.262406 (E_RNA) where: Base-Base interactions energy: -194.543 where: short stacking energy: -80.843 Base-Backbone interact. energy: -0.246 local terms energy: -97.472881 where: bonds (distance) C4'-P energy: -16.950 bonds (distance) P-C4' energy: -17.114 flat angles C4'-P-C4' energy: -20.017 flat angles P-C4'-P energy: -15.675 tors. eta vs tors. theta energy: -27.718 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -287.807294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.807294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.832112 (E_RNA) where: Base-Base interactions energy: -194.511 where: short stacking energy: -84.442 Base-Backbone interact. energy: -0.641 local terms energy: -92.680227 where: bonds (distance) C4'-P energy: -14.353 bonds (distance) P-C4' energy: -17.671 flat angles C4'-P-C4' energy: -21.486 flat angles P-C4'-P energy: -12.918 tors. eta vs tors. theta energy: -26.253 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: 6, replica: 3 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -278.941718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.941718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.136913 (E_RNA) where: Base-Base interactions energy: -193.338 where: short stacking energy: -78.776 Base-Backbone interact. energy: -0.119 local terms energy: -85.680525 where: bonds (distance) C4'-P energy: -15.691 bonds (distance) P-C4' energy: -16.259 flat angles C4'-P-C4' energy: -15.682 flat angles P-C4'-P energy: -13.416 tors. eta vs tors. theta energy: -24.632 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: 7, replica: 1 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -235.601725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.601725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.730764 (E_RNA) where: Base-Base interactions energy: -160.920 where: short stacking energy: -60.399 Base-Backbone interact. energy: -0.160 local terms energy: -74.651072 where: bonds (distance) C4'-P energy: -15.057 bonds (distance) P-C4' energy: -16.067 flat angles C4'-P-C4' energy: -16.887 flat angles P-C4'-P energy: -12.558 tors. eta vs tors. theta energy: -14.082 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: 8 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -272.825964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.825964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.035053 (E_RNA) where: Base-Base interactions energy: -186.601 where: short stacking energy: -79.775 Base-Backbone interact. energy: -0.006 local terms energy: -86.427914 where: bonds (distance) C4'-P energy: -13.552 bonds (distance) P-C4' energy: -18.469 flat angles C4'-P-C4' energy: -18.395 flat angles P-C4'-P energy: -10.509 tors. eta vs tors. theta energy: -25.502 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -258.880196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.880196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.360614 (E_RNA) where: Base-Base interactions energy: -188.032 where: short stacking energy: -77.133 Base-Backbone interact. energy: -0.084 local terms energy: -71.244960 where: bonds (distance) C4'-P energy: -10.786 bonds (distance) P-C4' energy: -10.463 flat angles C4'-P-C4' energy: -15.715 flat angles P-C4'-P energy: -9.879 tors. eta vs tors. theta energy: -24.403 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: 9 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -260.096784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.096784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.463148 (E_RNA) where: Base-Base interactions energy: -173.951 where: short stacking energy: -74.747 Base-Backbone interact. energy: -0.011 local terms energy: -86.501095 where: bonds (distance) C4'-P energy: -20.167 bonds (distance) P-C4' energy: -15.931 flat angles C4'-P-C4' energy: -17.139 flat angles P-C4'-P energy: -8.886 tors. eta vs tors. theta energy: -24.378 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: 1, replica: 2 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -301.129706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.129706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.199442 (E_RNA) where: Base-Base interactions energy: -206.483 where: short stacking energy: -87.850 Base-Backbone interact. energy: -0.099 local terms energy: -94.617345 where: bonds (distance) C4'-P energy: -11.583 bonds (distance) P-C4' energy: -19.840 flat angles C4'-P-C4' energy: -19.549 flat angles P-C4'-P energy: -14.461 tors. eta vs tors. theta energy: -29.183 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: 5 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -295.590026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.590026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.803211 (E_RNA) where: Base-Base interactions energy: -200.395 where: short stacking energy: -84.821 Base-Backbone interact. energy: -0.000 local terms energy: -95.407270 where: bonds (distance) C4'-P energy: -17.890 bonds (distance) P-C4' energy: -15.958 flat angles C4'-P-C4' energy: -22.021 flat angles P-C4'-P energy: -13.331 tors. eta vs tors. theta energy: -26.207 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: 327 Temperature: 1.000000 Total energy: -294.955486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.955486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.043943 (E_RNA) where: Base-Base interactions energy: -203.607 where: short stacking energy: -81.943 Base-Backbone interact. energy: -0.032 local terms energy: -91.405261 where: bonds (distance) C4'-P energy: -18.113 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -16.860 flat angles P-C4'-P energy: -10.694 tors. eta vs tors. theta energy: -27.098 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: 327 Temperature: 1.050000 Total energy: -287.211845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.211845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.377392 (E_RNA) where: Base-Base interactions energy: -195.952 where: short stacking energy: -81.465 Base-Backbone interact. energy: -0.004 local terms energy: -91.421658 where: bonds (distance) C4'-P energy: -17.762 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -15.023 flat angles P-C4'-P energy: -12.784 tors. eta vs tors. theta energy: -26.315 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: 327 Temperature: 1.100000 Total energy: -283.518995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.518995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.090460 (E_RNA) where: Base-Base interactions energy: -192.761 where: short stacking energy: -86.440 Base-Backbone interact. energy: -0.008 local terms energy: -91.321844 where: bonds (distance) C4'-P energy: -17.667 bonds (distance) P-C4' energy: -16.773 flat angles C4'-P-C4' energy: -19.508 flat angles P-C4'-P energy: -10.985 tors. eta vs tors. theta energy: -26.389 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -282.389257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.389257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.456933 (E_RNA) where: Base-Base interactions energy: -191.441 where: short stacking energy: -81.523 Base-Backbone interact. energy: 0.125 local terms energy: -91.140512 where: bonds (distance) C4'-P energy: -18.850 bonds (distance) P-C4' energy: -20.728 flat angles C4'-P-C4' energy: -16.218 flat angles P-C4'-P energy: -9.668 tors. eta vs tors. theta energy: -25.676 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -273.572071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.572071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.660192 (E_RNA) where: Base-Base interactions energy: -186.787 where: short stacking energy: -79.352 Base-Backbone interact. energy: -0.226 local terms energy: -86.647068 where: bonds (distance) C4'-P energy: -15.538 bonds (distance) P-C4' energy: -12.111 flat angles C4'-P-C4' energy: -15.925 flat angles P-C4'-P energy: -16.087 tors. eta vs tors. theta energy: -26.985 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -270.459419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.459419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.641942 (E_RNA) where: Base-Base interactions energy: -196.397 where: short stacking energy: -81.103 Base-Backbone interact. energy: -0.030 local terms energy: -74.214069 where: bonds (distance) C4'-P energy: -11.758 bonds (distance) P-C4' energy: -15.961 flat angles C4'-P-C4' energy: -13.966 flat angles P-C4'-P energy: -10.341 tors. eta vs tors. theta energy: -22.188 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -277.636535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.636535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.839112 (E_RNA) where: Base-Base interactions energy: -194.458 where: short stacking energy: -80.028 Base-Backbone interact. energy: -0.007 local terms energy: -83.374044 where: bonds (distance) C4'-P energy: -16.938 bonds (distance) P-C4' energy: -16.900 flat angles C4'-P-C4' energy: -17.863 flat angles P-C4'-P energy: -6.815 tors. eta vs tors. theta energy: -24.858 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -267.002945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.002945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.153757 (E_RNA) where: Base-Base interactions energy: -187.258 where: short stacking energy: -83.083 Base-Backbone interact. energy: -0.099 local terms energy: -79.797319 where: bonds (distance) C4'-P energy: -13.638 bonds (distance) P-C4' energy: -14.093 flat angles C4'-P-C4' energy: -14.974 flat angles P-C4'-P energy: -10.774 tors. eta vs tors. theta energy: -26.318 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: 1, replica: 5 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -301.022896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.022896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.205639 (E_RNA) where: Base-Base interactions energy: -199.120 where: short stacking energy: -84.537 Base-Backbone interact. energy: -0.670 local terms energy: -101.415714 where: bonds (distance) C4'-P energy: -20.382 bonds (distance) P-C4' energy: -20.849 flat angles C4'-P-C4' energy: -20.206 flat angles P-C4'-P energy: -11.206 tors. eta vs tors. theta energy: -28.773 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: 2 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -299.640574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.640574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.818817 (E_RNA) where: Base-Base interactions energy: -207.904 where: short stacking energy: -84.559 Base-Backbone interact. energy: -0.004 local terms energy: -91.910531 where: bonds (distance) C4'-P energy: -18.350 bonds (distance) P-C4' energy: -14.806 flat angles C4'-P-C4' energy: -20.479 flat angles P-C4'-P energy: -13.067 tors. eta vs tors. theta energy: -25.208 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -291.556073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.556073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.607918 (E_RNA) where: Base-Base interactions energy: -198.569 where: short stacking energy: -82.692 Base-Backbone interact. energy: -0.001 local terms energy: -93.037971 where: bonds (distance) C4'-P energy: -17.926 bonds (distance) P-C4' energy: -19.926 flat angles C4'-P-C4' energy: -18.332 flat angles P-C4'-P energy: -9.819 tors. eta vs tors. theta energy: -27.036 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -287.870116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.870116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.921901 (E_RNA) where: Base-Base interactions energy: -196.668 where: short stacking energy: -85.376 Base-Backbone interact. energy: -0.431 local terms energy: -90.822140 where: bonds (distance) C4'-P energy: -16.204 bonds (distance) P-C4' energy: -20.368 flat angles C4'-P-C4' energy: -20.356 flat angles P-C4'-P energy: -4.856 tors. eta vs tors. theta energy: -29.038 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: 4 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -284.423871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.423871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.506210 (E_RNA) where: Base-Base interactions energy: -203.909 where: short stacking energy: -92.656 Base-Backbone interact. energy: -0.282 local terms energy: -80.315142 where: bonds (distance) C4'-P energy: -11.605 bonds (distance) P-C4' energy: -13.497 flat angles C4'-P-C4' energy: -14.190 flat angles P-C4'-P energy: -15.163 tors. eta vs tors. theta energy: -25.861 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -284.245693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.245693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.262425 (E_RNA) where: Base-Base interactions energy: -199.665 where: short stacking energy: -84.878 Base-Backbone interact. energy: -0.091 local terms energy: -84.506410 where: bonds (distance) C4'-P energy: -13.472 bonds (distance) P-C4' energy: -16.671 flat angles C4'-P-C4' energy: -18.454 flat angles P-C4'-P energy: -12.527 tors. eta vs tors. theta energy: -23.382 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -272.361671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.361671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.834584 (E_RNA) where: Base-Base interactions energy: -181.939 where: short stacking energy: -81.068 Base-Backbone interact. energy: -0.016 local terms energy: -90.879294 where: bonds (distance) C4'-P energy: -17.352 bonds (distance) P-C4' energy: -16.930 flat angles C4'-P-C4' energy: -19.841 flat angles P-C4'-P energy: -10.029 tors. eta vs tors. theta energy: -26.727 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -278.799399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.799399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.081231 (E_RNA) where: Base-Base interactions energy: -204.533 where: short stacking energy: -88.420 Base-Backbone interact. energy: -0.004 local terms energy: -74.543920 where: bonds (distance) C4'-P energy: -13.255 bonds (distance) P-C4' energy: -11.157 flat angles C4'-P-C4' energy: -14.780 flat angles P-C4'-P energy: -9.366 tors. eta vs tors. theta energy: -25.985 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -270.300625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.300625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.479077 (E_RNA) where: Base-Base interactions energy: -185.045 where: short stacking energy: -78.928 Base-Backbone interact. energy: -0.008 local terms energy: -85.426564 where: bonds (distance) C4'-P energy: -16.976 bonds (distance) P-C4' energy: -13.546 flat angles C4'-P-C4' energy: -18.973 flat angles P-C4'-P energy: -14.678 tors. eta vs tors. theta energy: -21.253 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -258.997172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.997172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.181711 (E_RNA) where: Base-Base interactions energy: -186.408 where: short stacking energy: -75.118 Base-Backbone interact. energy: -0.001 local terms energy: -72.773098 where: bonds (distance) C4'-P energy: -14.706 bonds (distance) P-C4' energy: -15.127 flat angles C4'-P-C4' energy: -11.933 flat angles P-C4'-P energy: -7.798 tors. eta vs tors. theta energy: -23.209 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: 1, replica: 5 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -308.839542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.839542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.016188 (E_RNA) where: Base-Base interactions energy: -210.895 where: short stacking energy: -89.220 Base-Backbone interact. energy: -0.102 local terms energy: -98.019163 where: bonds (distance) C4'-P energy: -17.319 bonds (distance) P-C4' energy: -17.372 flat angles C4'-P-C4' energy: -21.809 flat angles P-C4'-P energy: -13.100 tors. eta vs tors. theta energy: -28.419 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: 329 Temperature: 0.950000 Total energy: -296.045960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.045960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.318390 (E_RNA) where: Base-Base interactions energy: -201.316 where: short stacking energy: -91.253 Base-Backbone interact. energy: -0.504 local terms energy: -94.497734 where: bonds (distance) C4'-P energy: -15.845 bonds (distance) P-C4' energy: -20.271 flat angles C4'-P-C4' energy: -20.862 flat angles P-C4'-P energy: -10.531 tors. eta vs tors. theta energy: -26.989 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -294.034132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.034132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.207934 (E_RNA) where: Base-Base interactions energy: -205.721 where: short stacking energy: -89.035 Base-Backbone interact. energy: -0.000 local terms energy: -88.486276 where: bonds (distance) C4'-P energy: -18.163 bonds (distance) P-C4' energy: -15.655 flat angles C4'-P-C4' energy: -20.559 flat angles P-C4'-P energy: -7.853 tors. eta vs tors. theta energy: -26.256 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: 329 Temperature: 1.050000 Total energy: -295.615456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.615456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.619735 (E_RNA) where: Base-Base interactions energy: -204.961 where: short stacking energy: -88.460 Base-Backbone interact. energy: -0.044 local terms energy: -90.615128 where: bonds (distance) C4'-P energy: -17.339 bonds (distance) P-C4' energy: -18.784 flat angles C4'-P-C4' energy: -18.722 flat angles P-C4'-P energy: -10.999 tors. eta vs tors. theta energy: -24.771 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -288.232395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.232395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.944291 (E_RNA) where: Base-Base interactions energy: -199.937 where: short stacking energy: -85.053 Base-Backbone interact. energy: -0.012 local terms energy: -88.995917 where: bonds (distance) C4'-P energy: -15.728 bonds (distance) P-C4' energy: -16.226 flat angles C4'-P-C4' energy: -19.174 flat angles P-C4'-P energy: -11.814 tors. eta vs tors. theta energy: -26.054 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -274.591582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.591582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.311340 (E_RNA) where: Base-Base interactions energy: -188.749 where: short stacking energy: -81.597 Base-Backbone interact. energy: -0.021 local terms energy: -86.541794 where: bonds (distance) C4'-P energy: -17.236 bonds (distance) P-C4' energy: -13.477 flat angles C4'-P-C4' energy: -17.653 flat angles P-C4'-P energy: -14.103 tors. eta vs tors. theta energy: -24.073 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: 7, replica: 8 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -280.434152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.434152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.663898 (E_RNA) where: Base-Base interactions energy: -190.938 where: short stacking energy: -84.041 Base-Backbone interact. energy: -0.010 local terms energy: -89.716265 where: bonds (distance) C4'-P energy: -14.765 bonds (distance) P-C4' energy: -17.426 flat angles C4'-P-C4' energy: -18.483 flat angles P-C4'-P energy: -12.625 tors. eta vs tors. theta energy: -26.417 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: 329 Temperature: 1.250000 Total energy: -273.897744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.897744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.083061 (E_RNA) where: Base-Base interactions energy: -187.062 where: short stacking energy: -74.952 Base-Backbone interact. energy: -0.028 local terms energy: -86.992808 where: bonds (distance) C4'-P energy: -15.328 bonds (distance) P-C4' energy: -18.238 flat angles C4'-P-C4' energy: -16.221 flat angles P-C4'-P energy: -11.583 tors. eta vs tors. theta energy: -25.623 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -271.662137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.662137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.923044 (E_RNA) where: Base-Base interactions energy: -189.947 where: short stacking energy: -83.012 Base-Backbone interact. energy: -0.077 local terms energy: -81.899021 where: bonds (distance) C4'-P energy: -15.078 bonds (distance) P-C4' energy: -15.777 flat angles C4'-P-C4' energy: -14.846 flat angles P-C4'-P energy: -10.059 tors. eta vs tors. theta energy: -26.139 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: 10, replica: 9 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -264.427764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.427764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.452573 (E_RNA) where: Base-Base interactions energy: -182.632 where: short stacking energy: -75.997 Base-Backbone interact. energy: -0.130 local terms energy: -81.690838 where: bonds (distance) C4'-P energy: -14.048 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -16.979 flat angles P-C4'-P energy: -10.263 tors. eta vs tors. theta energy: -25.474 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: 1, replica: 10 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -301.421488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.421488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.500451 (E_RNA) where: Base-Base interactions energy: -204.487 where: short stacking energy: -88.801 Base-Backbone interact. energy: -0.001 local terms energy: -97.011697 where: bonds (distance) C4'-P energy: -18.350 bonds (distance) P-C4' energy: -16.783 flat angles C4'-P-C4' energy: -19.515 flat angles P-C4'-P energy: -13.723 tors. eta vs tors. theta energy: -28.641 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: 330 Temperature: 0.950000 Total energy: -300.999814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.999814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.047395 (E_RNA) where: Base-Base interactions energy: -206.410 where: short stacking energy: -92.382 Base-Backbone interact. energy: -0.143 local terms energy: -94.494164 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -17.923 flat angles C4'-P-C4' energy: -19.520 flat angles P-C4'-P energy: -9.978 tors. eta vs tors. theta energy: -28.695 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -289.477376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.477376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.477376 (E_RNA) where: Base-Base interactions energy: -198.346 where: short stacking energy: -85.166 Base-Backbone interact. energy: -0.002 local terms energy: -91.129709 where: bonds (distance) C4'-P energy: -18.445 bonds (distance) P-C4' energy: -19.359 flat angles C4'-P-C4' energy: -17.999 flat angles P-C4'-P energy: -9.619 tors. eta vs tors. theta energy: -25.708 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: 2 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -294.558640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.558640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.596567 (E_RNA) where: Base-Base interactions energy: -204.202 where: short stacking energy: -84.109 Base-Backbone interact. energy: 0.286 local terms energy: -90.680069 where: bonds (distance) C4'-P energy: -16.384 bonds (distance) P-C4' energy: -19.014 flat angles C4'-P-C4' energy: -17.983 flat angles P-C4'-P energy: -10.600 tors. eta vs tors. theta energy: -26.700 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -288.848079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.848079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.883845 (E_RNA) where: Base-Base interactions energy: -203.820 where: short stacking energy: -89.649 Base-Backbone interact. energy: -0.104 local terms energy: -84.960446 where: bonds (distance) C4'-P energy: -14.801 bonds (distance) P-C4' energy: -14.844 flat angles C4'-P-C4' energy: -19.383 flat angles P-C4'-P energy: -8.225 tors. eta vs tors. theta energy: -27.708 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: 6, replica: 7 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -281.823608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.823608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.055152 (E_RNA) where: Base-Base interactions energy: -193.853 where: short stacking energy: -85.186 Base-Backbone interact. energy: -0.243 local terms energy: -87.959396 where: bonds (distance) C4'-P energy: -17.655 bonds (distance) P-C4' energy: -18.886 flat angles C4'-P-C4' energy: -17.568 flat angles P-C4'-P energy: -8.978 tors. eta vs tors. theta energy: -24.873 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -283.628737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.628737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.895927 (E_RNA) where: Base-Base interactions energy: -197.716 where: short stacking energy: -87.027 Base-Backbone interact. energy: -0.000 local terms energy: -86.179657 where: bonds (distance) C4'-P energy: -13.726 bonds (distance) P-C4' energy: -14.357 flat angles C4'-P-C4' energy: -15.860 flat angles P-C4'-P energy: -15.617 tors. eta vs tors. theta energy: -26.620 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -271.502402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.502402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.893161 (E_RNA) where: Base-Base interactions energy: -184.354 where: short stacking energy: -75.494 Base-Backbone interact. energy: -0.816 local terms energy: -86.722992 where: bonds (distance) C4'-P energy: -12.034 bonds (distance) P-C4' energy: -18.590 flat angles C4'-P-C4' energy: -18.449 flat angles P-C4'-P energy: -12.536 tors. eta vs tors. theta energy: -25.113 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: 330 Temperature: 1.300000 Total energy: -245.925062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.925062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.148285 (E_RNA) where: Base-Base interactions energy: -171.055 where: short stacking energy: -65.075 Base-Backbone interact. energy: -0.222 local terms energy: -74.871093 where: bonds (distance) C4'-P energy: -15.353 bonds (distance) P-C4' energy: -13.509 flat angles C4'-P-C4' energy: -14.596 flat angles P-C4'-P energy: -9.739 tors. eta vs tors. theta energy: -21.675 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: 9 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -260.586181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.586181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.254126 (E_RNA) where: Base-Base interactions energy: -183.602 where: short stacking energy: -77.615 Base-Backbone interact. energy: 0.660 local terms energy: -78.311618 where: bonds (distance) C4'-P energy: -11.756 bonds (distance) P-C4' energy: -11.863 flat angles C4'-P-C4' energy: -19.089 flat angles P-C4'-P energy: -12.618 tors. eta vs tors. theta energy: -22.986 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: 10 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -300.689317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.689317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.700074 (E_RNA) where: Base-Base interactions energy: -209.028 where: short stacking energy: -89.324 Base-Backbone interact. energy: -0.297 local terms energy: -91.374800 where: bonds (distance) C4'-P energy: -17.671 bonds (distance) P-C4' energy: -19.172 flat angles C4'-P-C4' energy: -17.268 flat angles P-C4'-P energy: -10.205 tors. eta vs tors. theta energy: -27.058 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -302.040966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.040966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.548324 (E_RNA) where: Base-Base interactions energy: -204.050 where: short stacking energy: -90.154 Base-Backbone interact. energy: -0.086 local terms energy: -98.411752 where: bonds (distance) C4'-P energy: -18.367 bonds (distance) P-C4' energy: -15.278 flat angles C4'-P-C4' energy: -22.939 flat angles P-C4'-P energy: -11.671 tors. eta vs tors. theta energy: -30.157 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: 3, replica: 4 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -292.119559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.119559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.208991 (E_RNA) where: Base-Base interactions energy: -201.455 where: short stacking energy: -86.950 Base-Backbone interact. energy: -0.002 local terms energy: -90.752550 where: bonds (distance) C4'-P energy: -16.433 bonds (distance) P-C4' energy: -20.714 flat angles C4'-P-C4' energy: -19.194 flat angles P-C4'-P energy: -9.533 tors. eta vs tors. theta energy: -24.879 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: 3 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -290.510541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.510541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.763075 (E_RNA) where: Base-Base interactions energy: -197.348 where: short stacking energy: -87.921 Base-Backbone interact. energy: -0.001 local terms energy: -93.414269 where: bonds (distance) C4'-P energy: -17.919 bonds (distance) P-C4' energy: -17.667 flat angles C4'-P-C4' energy: -21.702 flat angles P-C4'-P energy: -9.583 tors. eta vs tors. theta energy: -26.543 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -273.894170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.894170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.316157 (E_RNA) where: Base-Base interactions energy: -192.659 where: short stacking energy: -85.444 Base-Backbone interact. energy: -0.703 local terms energy: -80.953927 where: bonds (distance) C4'-P energy: -12.346 bonds (distance) P-C4' energy: -17.713 flat angles C4'-P-C4' energy: -15.058 flat angles P-C4'-P energy: -12.604 tors. eta vs tors. theta energy: -23.232 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -277.507642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.507642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.085026 (E_RNA) where: Base-Base interactions energy: -187.278 where: short stacking energy: -80.288 Base-Backbone interact. energy: -0.000 local terms energy: -90.806387 where: bonds (distance) C4'-P energy: -15.695 bonds (distance) P-C4' energy: -17.274 flat angles C4'-P-C4' energy: -20.654 flat angles P-C4'-P energy: -11.310 tors. eta vs tors. theta energy: -25.873 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: 7 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -280.962074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.962074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.987593 (E_RNA) where: Base-Base interactions energy: -191.743 where: short stacking energy: -80.827 Base-Backbone interact. energy: -0.478 local terms energy: -88.766876 where: bonds (distance) C4'-P energy: -17.187 bonds (distance) P-C4' energy: -15.443 flat angles C4'-P-C4' energy: -18.359 flat angles P-C4'-P energy: -9.192 tors. eta vs tors. theta energy: -28.586 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -272.746127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.746127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.035973 (E_RNA) where: Base-Base interactions energy: -197.278 where: short stacking energy: -83.184 Base-Backbone interact. energy: -0.008 local terms energy: -75.749998 where: bonds (distance) C4'-P energy: -16.210 bonds (distance) P-C4' energy: -11.698 flat angles C4'-P-C4' energy: -11.135 flat angles P-C4'-P energy: -10.447 tors. eta vs tors. theta energy: -26.260 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: 1 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -259.902658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.902658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.426064 (E_RNA) where: Base-Base interactions energy: -175.027 where: short stacking energy: -74.531 Base-Backbone interact. energy: -0.002 local terms energy: -85.397894 where: bonds (distance) C4'-P energy: -13.542 bonds (distance) P-C4' energy: -18.655 flat angles C4'-P-C4' energy: -20.024 flat angles P-C4'-P energy: -9.443 tors. eta vs tors. theta energy: -23.734 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: 10, replica: 9 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -256.783707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.783707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.896240 (E_RNA) where: Base-Base interactions energy: -182.335 where: short stacking energy: -77.117 Base-Backbone interact. energy: -0.024 local terms energy: -74.536785 where: bonds (distance) C4'-P energy: -14.362 bonds (distance) P-C4' energy: -12.366 flat angles C4'-P-C4' energy: -19.366 flat angles P-C4'-P energy: -7.320 tors. eta vs tors. theta energy: -21.123 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -302.310676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.310676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.448025 (E_RNA) where: Base-Base interactions energy: -209.841 where: short stacking energy: -92.519 Base-Backbone interact. energy: -0.002 local terms energy: -92.605760 where: bonds (distance) C4'-P energy: -18.457 bonds (distance) P-C4' energy: -15.496 flat angles C4'-P-C4' energy: -19.473 flat angles P-C4'-P energy: -10.731 tors. eta vs tors. theta energy: -28.449 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -297.981047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.981047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.127094 (E_RNA) where: Base-Base interactions energy: -202.714 where: short stacking energy: -86.313 Base-Backbone interact. energy: 1.855 local terms energy: -97.268312 where: bonds (distance) C4'-P energy: -16.399 bonds (distance) P-C4' energy: -18.587 flat angles C4'-P-C4' energy: -22.168 flat angles P-C4'-P energy: -11.833 tors. eta vs tors. theta energy: -28.281 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -300.858799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.858799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.858799 (E_RNA) where: Base-Base interactions energy: -208.674 where: short stacking energy: -86.800 Base-Backbone interact. energy: -0.189 local terms energy: -91.994927 where: bonds (distance) C4'-P energy: -17.190 bonds (distance) P-C4' energy: -17.282 flat angles C4'-P-C4' energy: -18.519 flat angles P-C4'-P energy: -9.965 tors. eta vs tors. theta energy: -29.038 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: 4 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -290.219752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.219752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.351446 (E_RNA) where: Base-Base interactions energy: -197.383 where: short stacking energy: -86.044 Base-Backbone interact. energy: -0.094 local terms energy: -92.874454 where: bonds (distance) C4'-P energy: -14.548 bonds (distance) P-C4' energy: -20.585 flat angles C4'-P-C4' energy: -17.623 flat angles P-C4'-P energy: -11.520 tors. eta vs tors. theta energy: -28.597 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -297.106530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.106530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.272975 (E_RNA) where: Base-Base interactions energy: -203.471 where: short stacking energy: -92.817 Base-Backbone interact. energy: -0.099 local terms energy: -93.702903 where: bonds (distance) C4'-P energy: -19.265 bonds (distance) P-C4' energy: -14.286 flat angles C4'-P-C4' energy: -21.259 flat angles P-C4'-P energy: -11.221 tors. eta vs tors. theta energy: -27.673 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -288.585315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.585315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.626658 (E_RNA) where: Base-Base interactions energy: -196.520 where: short stacking energy: -84.652 Base-Backbone interact. energy: -0.001 local terms energy: -92.105805 where: bonds (distance) C4'-P energy: -18.263 bonds (distance) P-C4' energy: -19.417 flat angles C4'-P-C4' energy: -17.033 flat angles P-C4'-P energy: -8.832 tors. eta vs tors. theta energy: -28.561 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -272.624381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.624381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.781818 (E_RNA) where: Base-Base interactions energy: -193.591 where: short stacking energy: -82.568 Base-Backbone interact. energy: -0.076 local terms energy: -79.115007 where: bonds (distance) C4'-P energy: -15.758 bonds (distance) P-C4' energy: -11.520 flat angles C4'-P-C4' energy: -19.564 flat angles P-C4'-P energy: -9.543 tors. eta vs tors. theta energy: -22.728 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -272.994716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.994716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.012564 (E_RNA) where: Base-Base interactions energy: -196.268 where: short stacking energy: -79.852 Base-Backbone interact. energy: 0.331 local terms energy: -77.075109 where: bonds (distance) C4'-P energy: -8.494 bonds (distance) P-C4' energy: -15.339 flat angles C4'-P-C4' energy: -16.404 flat angles P-C4'-P energy: -11.235 tors. eta vs tors. theta energy: -25.604 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: 9, replica: 1 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -265.117076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.117076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.158000 (E_RNA) where: Base-Base interactions energy: -185.568 where: short stacking energy: -74.859 Base-Backbone interact. energy: -0.007 local terms energy: -79.582999 where: bonds (distance) C4'-P energy: -15.568 bonds (distance) P-C4' energy: -14.119 flat angles C4'-P-C4' energy: -14.074 flat angles P-C4'-P energy: -12.859 tors. eta vs tors. theta energy: -22.963 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -266.309926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.309926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.497797 (E_RNA) where: Base-Base interactions energy: -183.372 where: short stacking energy: -78.725 Base-Backbone interact. energy: -0.291 local terms energy: -82.834508 where: bonds (distance) C4'-P energy: -16.309 bonds (distance) P-C4' energy: -16.568 flat angles C4'-P-C4' energy: -15.094 flat angles P-C4'-P energy: -12.212 tors. eta vs tors. theta energy: -22.651 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -302.757622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.757622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.998914 (E_RNA) where: Base-Base interactions energy: -204.863 where: short stacking energy: -94.199 Base-Backbone interact. energy: -0.122 local terms energy: -98.013640 where: bonds (distance) C4'-P energy: -18.656 bonds (distance) P-C4' energy: -16.288 flat angles C4'-P-C4' energy: -20.765 flat angles P-C4'-P energy: -15.152 tors. eta vs tors. theta energy: -27.153 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: 3 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -297.233586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.233586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.318771 (E_RNA) where: Base-Base interactions energy: -205.990 where: short stacking energy: -89.635 Base-Backbone interact. energy: -0.565 local terms energy: -90.763075 where: bonds (distance) C4'-P energy: -15.510 bonds (distance) P-C4' energy: -17.692 flat angles C4'-P-C4' energy: -19.184 flat angles P-C4'-P energy: -9.483 tors. eta vs tors. theta energy: -28.894 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: 10 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -304.513662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.513662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.739412 (E_RNA) where: Base-Base interactions energy: -210.890 where: short stacking energy: -88.159 Base-Backbone interact. energy: -0.936 local terms energy: -92.912792 where: bonds (distance) C4'-P energy: -14.595 bonds (distance) P-C4' energy: -18.077 flat angles C4'-P-C4' energy: -20.904 flat angles P-C4'-P energy: -11.491 tors. eta vs tors. theta energy: -27.847 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -287.390215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.390215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.495398 (E_RNA) where: Base-Base interactions energy: -201.947 where: short stacking energy: -88.413 Base-Backbone interact. energy: -0.018 local terms energy: -85.530612 where: bonds (distance) C4'-P energy: -12.089 bonds (distance) P-C4' energy: -15.536 flat angles C4'-P-C4' energy: -20.027 flat angles P-C4'-P energy: -10.407 tors. eta vs tors. theta energy: -27.471 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -286.460417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.460417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.617978 (E_RNA) where: Base-Base interactions energy: -201.928 where: short stacking energy: -84.220 Base-Backbone interact. energy: -0.104 local terms energy: -84.586065 where: bonds (distance) C4'-P energy: -12.271 bonds (distance) P-C4' energy: -19.058 flat angles C4'-P-C4' energy: -18.745 flat angles P-C4'-P energy: -8.585 tors. eta vs tors. theta energy: -25.928 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: 7 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -271.835245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.835245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.170106 (E_RNA) where: Base-Base interactions energy: -186.256 where: short stacking energy: -81.750 Base-Backbone interact. energy: -0.002 local terms energy: -85.912160 where: bonds (distance) C4'-P energy: -16.226 bonds (distance) P-C4' energy: -13.824 flat angles C4'-P-C4' energy: -18.558 flat angles P-C4'-P energy: -11.302 tors. eta vs tors. theta energy: -26.002 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: 333 Temperature: 1.200000 Total energy: -278.348793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.348793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.527885 (E_RNA) where: Base-Base interactions energy: -188.302 where: short stacking energy: -80.492 Base-Backbone interact. energy: -0.162 local terms energy: -90.064153 where: bonds (distance) C4'-P energy: -11.569 bonds (distance) P-C4' energy: -14.289 flat angles C4'-P-C4' energy: -23.002 flat angles P-C4'-P energy: -12.195 tors. eta vs tors. theta energy: -29.009 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: 8, replica: 8 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -280.303761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.303761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.348064 (E_RNA) where: Base-Base interactions energy: -193.630 where: short stacking energy: -84.209 Base-Backbone interact. energy: -0.004 local terms energy: -86.714784 where: bonds (distance) C4'-P energy: -15.646 bonds (distance) P-C4' energy: -13.725 flat angles C4'-P-C4' energy: -17.088 flat angles P-C4'-P energy: -15.608 tors. eta vs tors. theta energy: -24.648 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -266.568421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.568421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.891545 (E_RNA) where: Base-Base interactions energy: -176.477 where: short stacking energy: -72.878 Base-Backbone interact. energy: -0.202 local terms energy: -90.212518 where: bonds (distance) C4'-P energy: -18.718 bonds (distance) P-C4' energy: -15.246 flat angles C4'-P-C4' energy: -18.658 flat angles P-C4'-P energy: -8.977 tors. eta vs tors. theta energy: -28.614 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: 9 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -254.451592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.451592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.838758 (E_RNA) where: Base-Base interactions energy: -172.728 where: short stacking energy: -76.512 Base-Backbone interact. energy: -0.008 local terms energy: -82.102636 where: bonds (distance) C4'-P energy: -13.562 bonds (distance) P-C4' energy: -16.669 flat angles C4'-P-C4' energy: -16.509 flat angles P-C4'-P energy: -8.412 tors. eta vs tors. theta energy: -26.949 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -303.611317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.611317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.802144 (E_RNA) where: Base-Base interactions energy: -205.992 where: short stacking energy: -89.466 Base-Backbone interact. energy: 0.273 local terms energy: -98.083046 where: bonds (distance) C4'-P energy: -19.712 bonds (distance) P-C4' energy: -16.867 flat angles C4'-P-C4' energy: -20.883 flat angles P-C4'-P energy: -15.413 tors. eta vs tors. theta energy: -25.209 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -304.121413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.121413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.206945 (E_RNA) where: Base-Base interactions energy: -206.331 where: short stacking energy: -86.454 Base-Backbone interact. energy: 0.703 local terms energy: -98.579118 where: bonds (distance) C4'-P energy: -18.738 bonds (distance) P-C4' energy: -17.831 flat angles C4'-P-C4' energy: -20.778 flat angles P-C4'-P energy: -14.597 tors. eta vs tors. theta energy: -26.636 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -297.410655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.410655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.623685 (E_RNA) where: Base-Base interactions energy: -207.303 where: short stacking energy: -85.044 Base-Backbone interact. energy: -0.399 local terms energy: -89.922338 where: bonds (distance) C4'-P energy: -15.540 bonds (distance) P-C4' energy: -16.457 flat angles C4'-P-C4' energy: -16.618 flat angles P-C4'-P energy: -13.626 tors. eta vs tors. theta energy: -27.681 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -284.707126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.707126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.976905 (E_RNA) where: Base-Base interactions energy: -198.397 where: short stacking energy: -85.638 Base-Backbone interact. energy: -0.665 local terms energy: -85.914801 where: bonds (distance) C4'-P energy: -17.260 bonds (distance) P-C4' energy: -14.320 flat angles C4'-P-C4' energy: -17.876 flat angles P-C4'-P energy: -9.335 tors. eta vs tors. theta energy: -27.124 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: 4 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -285.744749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.744749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.881471 (E_RNA) where: Base-Base interactions energy: -195.628 where: short stacking energy: -83.270 Base-Backbone interact. energy: -0.050 local terms energy: -90.203809 where: bonds (distance) C4'-P energy: -16.297 bonds (distance) P-C4' energy: -14.864 flat angles C4'-P-C4' energy: -19.319 flat angles P-C4'-P energy: -13.214 tors. eta vs tors. theta energy: -26.509 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -276.900436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.900436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.109840 (E_RNA) where: Base-Base interactions energy: -195.313 where: short stacking energy: -81.404 Base-Backbone interact. energy: 0.323 local terms energy: -82.119688 where: bonds (distance) C4'-P energy: -15.353 bonds (distance) P-C4' energy: -13.049 flat angles C4'-P-C4' energy: -18.955 flat angles P-C4'-P energy: -9.473 tors. eta vs tors. theta energy: -25.290 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: 8 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -276.604154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.604154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.695999 (E_RNA) where: Base-Base interactions energy: -194.552 where: short stacking energy: -80.459 Base-Backbone interact. energy: -0.012 local terms energy: -82.132457 where: bonds (distance) C4'-P energy: -16.672 bonds (distance) P-C4' energy: -13.828 flat angles C4'-P-C4' energy: -18.604 flat angles P-C4'-P energy: -8.847 tors. eta vs tors. theta energy: -24.182 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -266.004481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.004481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.183437 (E_RNA) where: Base-Base interactions energy: -177.849 where: short stacking energy: -74.949 Base-Backbone interact. energy: -0.001 local terms energy: -88.333297 where: bonds (distance) C4'-P energy: -16.979 bonds (distance) P-C4' energy: -18.117 flat angles C4'-P-C4' energy: -16.746 flat angles P-C4'-P energy: -10.836 tors. eta vs tors. theta energy: -25.655 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: 334 Temperature: 1.300000 Total energy: -269.100783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.100783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.253007 (E_RNA) where: Base-Base interactions energy: -191.579 where: short stacking energy: -86.193 Base-Backbone interact. energy: -0.100 local terms energy: -77.573514 where: bonds (distance) C4'-P energy: -8.511 bonds (distance) P-C4' energy: -17.725 flat angles C4'-P-C4' energy: -16.557 flat angles P-C4'-P energy: -9.216 tors. eta vs tors. theta energy: -25.564 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -258.630254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.630254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.244199 (E_RNA) where: Base-Base interactions energy: -180.965 where: short stacking energy: -78.025 Base-Backbone interact. energy: -0.258 local terms energy: -78.021515 where: bonds (distance) C4'-P energy: -14.748 bonds (distance) P-C4' energy: -14.035 flat angles C4'-P-C4' energy: -11.342 flat angles P-C4'-P energy: -14.909 tors. eta vs tors. theta energy: -22.989 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: 1, replica: 5 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -300.663420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.663420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.701647 (E_RNA) where: Base-Base interactions energy: -210.431 where: short stacking energy: -91.045 Base-Backbone interact. energy: -0.001 local terms energy: -90.269365 where: bonds (distance) C4'-P energy: -14.395 bonds (distance) P-C4' energy: -18.178 flat angles C4'-P-C4' energy: -18.442 flat angles P-C4'-P energy: -14.560 tors. eta vs tors. theta energy: -24.695 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -300.432494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.432494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.609185 (E_RNA) where: Base-Base interactions energy: -202.501 where: short stacking energy: -90.248 Base-Backbone interact. energy: -0.101 local terms energy: -98.007356 where: bonds (distance) C4'-P energy: -19.524 bonds (distance) P-C4' energy: -19.001 flat angles C4'-P-C4' energy: -20.333 flat angles P-C4'-P energy: -13.621 tors. eta vs tors. theta energy: -25.528 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -291.603893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.603893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.703904 (E_RNA) where: Base-Base interactions energy: -202.536 where: short stacking energy: -87.340 Base-Backbone interact. energy: -0.060 local terms energy: -89.107942 where: bonds (distance) C4'-P energy: -10.837 bonds (distance) P-C4' energy: -18.079 flat angles C4'-P-C4' energy: -20.515 flat angles P-C4'-P energy: -11.076 tors. eta vs tors. theta energy: -28.600 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -297.680984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.680984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.975454 (E_RNA) where: Base-Base interactions energy: -207.500 where: short stacking energy: -90.596 Base-Backbone interact. energy: -0.032 local terms energy: -90.443560 where: bonds (distance) C4'-P energy: -20.014 bonds (distance) P-C4' energy: -14.859 flat angles C4'-P-C4' energy: -19.417 flat angles P-C4'-P energy: -11.070 tors. eta vs tors. theta energy: -25.084 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -287.163894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.163894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.483042 (E_RNA) where: Base-Base interactions energy: -197.405 where: short stacking energy: -87.174 Base-Backbone interact. energy: -0.001 local terms energy: -90.076921 where: bonds (distance) C4'-P energy: -15.070 bonds (distance) P-C4' energy: -20.514 flat angles C4'-P-C4' energy: -18.035 flat angles P-C4'-P energy: -12.079 tors. eta vs tors. theta energy: -24.378 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: 8 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -280.696193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.696193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.727888 (E_RNA) where: Base-Base interactions energy: -192.329 where: short stacking energy: -80.840 Base-Backbone interact. energy: -0.003 local terms energy: -88.396339 where: bonds (distance) C4'-P energy: -15.320 bonds (distance) P-C4' energy: -15.782 flat angles C4'-P-C4' energy: -18.442 flat angles P-C4'-P energy: -14.619 tors. eta vs tors. theta energy: -24.233 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: 7, replica: 7 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -278.592791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.592791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.592791 (E_RNA) where: Base-Base interactions energy: -196.157 where: short stacking energy: -80.928 Base-Backbone interact. energy: -0.006 local terms energy: -82.429286 where: bonds (distance) C4'-P energy: -14.502 bonds (distance) P-C4' energy: -15.472 flat angles C4'-P-C4' energy: -19.242 flat angles P-C4'-P energy: -8.676 tors. eta vs tors. theta energy: -24.537 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: 8, replica: 2 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -273.218897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.218897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.583707 (E_RNA) where: Base-Base interactions energy: -189.523 where: short stacking energy: -78.320 Base-Backbone interact. energy: 0.402 local terms energy: -84.462378 where: bonds (distance) C4'-P energy: -16.474 bonds (distance) P-C4' energy: -17.297 flat angles C4'-P-C4' energy: -18.074 flat angles P-C4'-P energy: -3.971 tors. eta vs tors. theta energy: -28.648 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: 335 Temperature: 1.300000 Total energy: -267.817751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.817751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.915950 (E_RNA) where: Base-Base interactions energy: -195.975 where: short stacking energy: -81.512 Base-Backbone interact. energy: -0.123 local terms energy: -71.818257 where: bonds (distance) C4'-P energy: -7.762 bonds (distance) P-C4' energy: -14.521 flat angles C4'-P-C4' energy: -14.329 flat angles P-C4'-P energy: -9.205 tors. eta vs tors. theta energy: -25.999 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: 10, replica: 9 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -269.671755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.671755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.836136 (E_RNA) where: Base-Base interactions energy: -181.822 where: short stacking energy: -71.872 Base-Backbone interact. energy: -0.293 local terms energy: -87.720886 where: bonds (distance) C4'-P energy: -20.431 bonds (distance) P-C4' energy: -15.264 flat angles C4'-P-C4' energy: -15.066 flat angles P-C4'-P energy: -13.553 tors. eta vs tors. theta energy: -23.407 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: 1, replica: 3 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -301.792024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.792024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.950012 (E_RNA) where: Base-Base interactions energy: -209.933 where: short stacking energy: -86.896 Base-Backbone interact. energy: -0.148 local terms energy: -91.868450 where: bonds (distance) C4'-P energy: -13.703 bonds (distance) P-C4' energy: -18.568 flat angles C4'-P-C4' energy: -21.638 flat angles P-C4'-P energy: -11.625 tors. eta vs tors. theta energy: -26.333 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: 5 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -305.215583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.215583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.317338 (E_RNA) where: Base-Base interactions energy: -205.530 where: short stacking energy: -85.726 Base-Backbone interact. energy: -0.008 local terms energy: -99.779857 where: bonds (distance) C4'-P energy: -21.102 bonds (distance) P-C4' energy: -20.996 flat angles C4'-P-C4' energy: -17.460 flat angles P-C4'-P energy: -11.776 tors. eta vs tors. theta energy: -28.446 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: 336 Temperature: 1.000000 Total energy: -293.195914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.195914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.155427 (E_RNA) where: Base-Base interactions energy: -200.162 where: short stacking energy: -89.043 Base-Backbone interact. energy: -0.001 local terms energy: -93.992282 where: bonds (distance) C4'-P energy: -16.562 bonds (distance) P-C4' energy: -15.600 flat angles C4'-P-C4' energy: -21.273 flat angles P-C4'-P energy: -12.920 tors. eta vs tors. theta energy: -27.639 Dist. restrs. and SS energy: 0.960 (S_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: 336 Temperature: 1.050000 Total energy: -288.651894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.651894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.721627 (E_RNA) where: Base-Base interactions energy: -203.126 where: short stacking energy: -90.799 Base-Backbone interact. energy: -0.004 local terms energy: -85.592382 where: bonds (distance) C4'-P energy: -13.165 bonds (distance) P-C4' energy: -15.234 flat angles C4'-P-C4' energy: -19.787 flat angles P-C4'-P energy: -10.850 tors. eta vs tors. theta energy: -26.556 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -283.086140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.086140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.228559 (E_RNA) where: Base-Base interactions energy: -198.306 where: short stacking energy: -88.922 Base-Backbone interact. energy: -0.005 local terms energy: -84.917031 where: bonds (distance) C4'-P energy: -13.914 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -13.990 flat angles P-C4'-P energy: -12.629 tors. eta vs tors. theta energy: -26.023 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -272.677406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.677406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.993988 (E_RNA) where: Base-Base interactions energy: -187.408 where: short stacking energy: -82.147 Base-Backbone interact. energy: -0.004 local terms energy: -85.581969 where: bonds (distance) C4'-P energy: -14.005 bonds (distance) P-C4' energy: -14.421 flat angles C4'-P-C4' energy: -18.650 flat angles P-C4'-P energy: -14.005 tors. eta vs tors. theta energy: -24.501 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: 7 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -275.583921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.583921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.706356 (E_RNA) where: Base-Base interactions energy: -193.961 where: short stacking energy: -84.597 Base-Backbone interact. energy: -0.416 local terms energy: -81.329734 where: bonds (distance) C4'-P energy: -13.683 bonds (distance) P-C4' energy: -16.514 flat angles C4'-P-C4' energy: -16.192 flat angles P-C4'-P energy: -9.285 tors. eta vs tors. theta energy: -25.655 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -271.012239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.012239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.102848 (E_RNA) where: Base-Base interactions energy: -190.735 where: short stacking energy: -82.609 Base-Backbone interact. energy: -0.313 local terms energy: -80.055453 where: bonds (distance) C4'-P energy: -14.400 bonds (distance) P-C4' energy: -11.968 flat angles C4'-P-C4' energy: -14.495 flat angles P-C4'-P energy: -14.193 tors. eta vs tors. theta energy: -25.000 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -267.079007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.079007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.290375 (E_RNA) where: Base-Base interactions energy: -189.551 where: short stacking energy: -76.301 Base-Backbone interact. energy: -0.101 local terms energy: -77.638493 where: bonds (distance) C4'-P energy: -17.091 bonds (distance) P-C4' energy: -15.818 flat angles C4'-P-C4' energy: -14.313 flat angles P-C4'-P energy: -3.505 tors. eta vs tors. theta energy: -26.910 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -259.116164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.116164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.416271 (E_RNA) where: Base-Base interactions energy: -180.826 where: short stacking energy: -76.598 Base-Backbone interact. energy: -0.007 local terms energy: -78.583129 where: bonds (distance) C4'-P energy: -11.142 bonds (distance) P-C4' energy: -15.801 flat angles C4'-P-C4' energy: -16.492 flat angles P-C4'-P energy: -13.188 tors. eta vs tors. theta energy: -21.961 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -301.137569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.137569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.164614 (E_RNA) where: Base-Base interactions energy: -204.838 where: short stacking energy: -85.411 Base-Backbone interact. energy: -0.033 local terms energy: -96.294136 where: bonds (distance) C4'-P energy: -18.095 bonds (distance) P-C4' energy: -19.795 flat angles C4'-P-C4' energy: -19.756 flat angles P-C4'-P energy: -12.235 tors. eta vs tors. theta energy: -26.413 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -303.869436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.869436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.869436 (E_RNA) where: Base-Base interactions energy: -210.350 where: short stacking energy: -90.521 Base-Backbone interact. energy: -0.172 local terms energy: -93.347106 where: bonds (distance) C4'-P energy: -15.831 bonds (distance) P-C4' energy: -18.431 flat angles C4'-P-C4' energy: -21.263 flat angles P-C4'-P energy: -8.010 tors. eta vs tors. theta energy: -29.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -304.405279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.405279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.854622 (E_RNA) where: Base-Base interactions energy: -201.513 where: short stacking energy: -90.306 Base-Backbone interact. energy: -0.284 local terms energy: -103.057679 where: bonds (distance) C4'-P energy: -17.845 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -20.565 flat angles P-C4'-P energy: -16.961 tors. eta vs tors. theta energy: -27.998 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: 6 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -290.773701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.773701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.083172 (E_RNA) where: Base-Base interactions energy: -200.736 where: short stacking energy: -92.503 Base-Backbone interact. energy: -0.002 local terms energy: -90.345655 where: bonds (distance) C4'-P energy: -19.035 bonds (distance) P-C4' energy: -16.180 flat angles C4'-P-C4' energy: -19.781 flat angles P-C4'-P energy: -7.439 tors. eta vs tors. theta energy: -27.911 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -288.003940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.003940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.146204 (E_RNA) where: Base-Base interactions energy: -197.262 where: short stacking energy: -83.838 Base-Backbone interact. energy: -0.032 local terms energy: -90.852534 where: bonds (distance) C4'-P energy: -15.199 bonds (distance) P-C4' energy: -17.409 flat angles C4'-P-C4' energy: -22.244 flat angles P-C4'-P energy: -11.502 tors. eta vs tors. theta energy: -24.498 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -279.283015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.283015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.628970 (E_RNA) where: Base-Base interactions energy: -195.385 where: short stacking energy: -84.883 Base-Backbone interact. energy: -0.094 local terms energy: -84.149551 where: bonds (distance) C4'-P energy: -10.707 bonds (distance) P-C4' energy: -15.993 flat angles C4'-P-C4' energy: -17.771 flat angles P-C4'-P energy: -12.875 tors. eta vs tors. theta energy: -26.804 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: 337 Temperature: 1.200000 Total energy: -273.909110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.909110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.981883 (E_RNA) where: Base-Base interactions energy: -192.369 where: short stacking energy: -80.917 Base-Backbone interact. energy: 1.412 local terms energy: -83.024895 where: bonds (distance) C4'-P energy: -16.262 bonds (distance) P-C4' energy: -11.970 flat angles C4'-P-C4' energy: -16.792 flat angles P-C4'-P energy: -12.925 tors. eta vs tors. theta energy: -25.076 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: 8, replica: 9 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -266.293405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.293405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.403237 (E_RNA) where: Base-Base interactions energy: -179.745 where: short stacking energy: -73.945 Base-Backbone interact. energy: -0.003 local terms energy: -86.655126 where: bonds (distance) C4'-P energy: -10.769 bonds (distance) P-C4' energy: -19.740 flat angles C4'-P-C4' energy: -21.456 flat angles P-C4'-P energy: -11.429 tors. eta vs tors. theta energy: -23.260 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: 9, replica: 2 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -271.351844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.351844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.605051 (E_RNA) where: Base-Base interactions energy: -191.449 where: short stacking energy: -79.960 Base-Backbone interact. energy: -0.065 local terms energy: -80.090584 where: bonds (distance) C4'-P energy: -16.113 bonds (distance) P-C4' energy: -15.430 flat angles C4'-P-C4' energy: -17.626 flat angles P-C4'-P energy: -8.096 tors. eta vs tors. theta energy: -22.825 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -260.966198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.966198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.401128 (E_RNA) where: Base-Base interactions energy: -178.628 where: short stacking energy: -77.922 Base-Backbone interact. energy: -0.009 local terms energy: -82.764329 where: bonds (distance) C4'-P energy: -14.177 bonds (distance) P-C4' energy: -15.576 flat angles C4'-P-C4' energy: -19.724 flat angles P-C4'-P energy: -10.991 tors. eta vs tors. theta energy: -22.297 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -300.811776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.811776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.149257 (E_RNA) where: Base-Base interactions energy: -207.035 where: short stacking energy: -89.017 Base-Backbone interact. energy: -0.421 local terms energy: -93.692974 where: bonds (distance) C4'-P energy: -18.448 bonds (distance) P-C4' energy: -16.533 flat angles C4'-P-C4' energy: -21.042 flat angles P-C4'-P energy: -11.579 tors. eta vs tors. theta energy: -26.091 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -298.371404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.371404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.418382 (E_RNA) where: Base-Base interactions energy: -205.762 where: short stacking energy: -89.204 Base-Backbone interact. energy: -0.103 local terms energy: -92.554038 where: bonds (distance) C4'-P energy: -16.170 bonds (distance) P-C4' energy: -18.707 flat angles C4'-P-C4' energy: -17.765 flat angles P-C4'-P energy: -11.775 tors. eta vs tors. theta energy: -28.136 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -297.706322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.706322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.786474 (E_RNA) where: Base-Base interactions energy: -204.597 where: short stacking energy: -89.696 Base-Backbone interact. energy: -0.041 local terms energy: -93.147904 where: bonds (distance) C4'-P energy: -16.445 bonds (distance) P-C4' energy: -18.294 flat angles C4'-P-C4' energy: -19.269 flat angles P-C4'-P energy: -11.166 tors. eta vs tors. theta energy: -27.975 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -289.815501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.815501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.877659 (E_RNA) where: Base-Base interactions energy: -193.667 where: short stacking energy: -80.652 Base-Backbone interact. energy: -0.040 local terms energy: -96.169952 where: bonds (distance) C4'-P energy: -16.019 bonds (distance) P-C4' energy: -17.318 flat angles C4'-P-C4' energy: -18.155 flat angles P-C4'-P energy: -17.091 tors. eta vs tors. theta energy: -27.587 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: 7 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -288.192512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.192512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.323970 (E_RNA) where: Base-Base interactions energy: -199.748 where: short stacking energy: -82.992 Base-Backbone interact. energy: -0.001 local terms energy: -88.574366 where: bonds (distance) C4'-P energy: -18.411 bonds (distance) P-C4' energy: -16.406 flat angles C4'-P-C4' energy: -20.084 flat angles P-C4'-P energy: -9.155 tors. eta vs tors. theta energy: -24.518 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -277.903427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.903427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.249805 (E_RNA) where: Base-Base interactions energy: -189.132 where: short stacking energy: -85.642 Base-Backbone interact. energy: -0.085 local terms energy: -89.033224 where: bonds (distance) C4'-P energy: -19.025 bonds (distance) P-C4' energy: -15.630 flat angles C4'-P-C4' energy: -17.019 flat angles P-C4'-P energy: -10.911 tors. eta vs tors. theta energy: -26.448 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -277.665288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.665288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.920320 (E_RNA) where: Base-Base interactions energy: -189.466 where: short stacking energy: -80.893 Base-Backbone interact. energy: -0.009 local terms energy: -88.445055 where: bonds (distance) C4'-P energy: -16.706 bonds (distance) P-C4' energy: -19.525 flat angles C4'-P-C4' energy: -17.012 flat angles P-C4'-P energy: -12.045 tors. eta vs tors. theta energy: -23.157 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -274.124450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.124450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.438759 (E_RNA) where: Base-Base interactions energy: -190.255 where: short stacking energy: -80.238 Base-Backbone interact. energy: -0.001 local terms energy: -84.182033 where: bonds (distance) C4'-P energy: -10.306 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -20.084 flat angles P-C4'-P energy: -10.752 tors. eta vs tors. theta energy: -24.655 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -259.474239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.474239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.595555 (E_RNA) where: Base-Base interactions energy: -191.410 where: short stacking energy: -85.174 Base-Backbone interact. energy: -0.055 local terms energy: -68.131124 where: bonds (distance) C4'-P energy: -11.096 bonds (distance) P-C4' energy: -8.487 flat angles C4'-P-C4' energy: -16.048 flat angles P-C4'-P energy: -10.928 tors. eta vs tors. theta energy: -21.573 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -265.915483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.915483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.997851 (E_RNA) where: Base-Base interactions energy: -185.488 where: short stacking energy: -77.143 Base-Backbone interact. energy: 2.077 local terms energy: -82.586615 where: bonds (distance) C4'-P energy: -11.973 bonds (distance) P-C4' energy: -15.283 flat angles C4'-P-C4' energy: -20.130 flat angles P-C4'-P energy: -12.467 tors. eta vs tors. theta energy: -22.734 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: 1, replica: 3 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -299.531332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.531332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.675252 (E_RNA) where: Base-Base interactions energy: -211.159 where: short stacking energy: -88.860 Base-Backbone interact. energy: -0.101 local terms energy: -88.415716 where: bonds (distance) C4'-P energy: -16.351 bonds (distance) P-C4' energy: -19.084 flat angles C4'-P-C4' energy: -16.927 flat angles P-C4'-P energy: -9.911 tors. eta vs tors. theta energy: -26.143 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -295.056199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.056199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.413902 (E_RNA) where: Base-Base interactions energy: -197.812 where: short stacking energy: -88.595 Base-Backbone interact. energy: 0.807 local terms energy: -98.409401 where: bonds (distance) C4'-P energy: -17.749 bonds (distance) P-C4' energy: -14.892 flat angles C4'-P-C4' energy: -20.366 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: -27.810 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -301.160128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.160128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.295416 (E_RNA) where: Base-Base interactions energy: -209.141 where: short stacking energy: -90.368 Base-Backbone interact. energy: -0.006 local terms energy: -92.147984 where: bonds (distance) C4'-P energy: -17.322 bonds (distance) P-C4' energy: -15.127 flat angles C4'-P-C4' energy: -19.913 flat angles P-C4'-P energy: -12.886 tors. eta vs tors. theta energy: -26.900 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -285.071861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.071861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.548048 (E_RNA) where: Base-Base interactions energy: -195.466 where: short stacking energy: -86.017 Base-Backbone interact. energy: -0.396 local terms energy: -89.685638 where: bonds (distance) C4'-P energy: -17.112 bonds (distance) P-C4' energy: -15.522 flat angles C4'-P-C4' energy: -18.123 flat angles P-C4'-P energy: -10.817 tors. eta vs tors. theta energy: -28.112 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: 4 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -285.317211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.317211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.468952 (E_RNA) where: Base-Base interactions energy: -189.744 where: short stacking energy: -83.759 Base-Backbone interact. energy: -0.002 local terms energy: -95.723156 where: bonds (distance) C4'-P energy: -17.224 bonds (distance) P-C4' energy: -19.039 flat angles C4'-P-C4' energy: -19.392 flat angles P-C4'-P energy: -11.552 tors. eta vs tors. theta energy: -28.516 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -282.003111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.003111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.206243 (E_RNA) where: Base-Base interactions energy: -193.837 where: short stacking energy: -84.992 Base-Backbone interact. energy: -0.463 local terms energy: -87.905935 where: bonds (distance) C4'-P energy: -17.129 bonds (distance) P-C4' energy: -14.824 flat angles C4'-P-C4' energy: -16.154 flat angles P-C4'-P energy: -15.090 tors. eta vs tors. theta energy: -24.710 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -276.662453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.662453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.892602 (E_RNA) where: Base-Base interactions energy: -199.608 where: short stacking energy: -89.731 Base-Backbone interact. energy: 0.142 local terms energy: -77.427104 where: bonds (distance) C4'-P energy: -12.687 bonds (distance) P-C4' energy: -12.339 flat angles C4'-P-C4' energy: -16.819 flat angles P-C4'-P energy: -10.758 tors. eta vs tors. theta energy: -24.824 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: 1 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -274.790709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.790709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.005388 (E_RNA) where: Base-Base interactions energy: -187.542 where: short stacking energy: -73.815 Base-Backbone interact. energy: -0.083 local terms energy: -87.379658 where: bonds (distance) C4'-P energy: -15.497 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -19.278 flat angles P-C4'-P energy: -14.418 tors. eta vs tors. theta energy: -21.534 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -281.627186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.627186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.912393 (E_RNA) where: Base-Base interactions energy: -189.773 where: short stacking energy: -78.754 Base-Backbone interact. energy: -0.022 local terms energy: -92.117307 where: bonds (distance) C4'-P energy: -14.204 bonds (distance) P-C4' energy: -21.032 flat angles C4'-P-C4' energy: -21.065 flat angles P-C4'-P energy: -11.268 tors. eta vs tors. theta energy: -24.548 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -269.557756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.557756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.663791 (E_RNA) where: Base-Base interactions energy: -184.079 where: short stacking energy: -71.345 Base-Backbone interact. energy: -0.221 local terms energy: -85.363655 where: bonds (distance) C4'-P energy: -16.507 bonds (distance) P-C4' energy: -17.638 flat angles C4'-P-C4' energy: -18.189 flat angles P-C4'-P energy: -8.869 tors. eta vs tors. theta energy: -24.160 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: 1, replica: 5 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -302.747695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.747695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.784966 (E_RNA) where: Base-Base interactions energy: -209.861 where: short stacking energy: -93.229 Base-Backbone interact. energy: -0.003 local terms energy: -92.920217 where: bonds (distance) C4'-P energy: -17.795 bonds (distance) P-C4' energy: -18.686 flat angles C4'-P-C4' energy: -19.041 flat angles P-C4'-P energy: -10.697 tors. eta vs tors. theta energy: -26.701 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -296.492256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.492256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.946879 (E_RNA) where: Base-Base interactions energy: -199.775 where: short stacking energy: -91.006 Base-Backbone interact. energy: -0.460 local terms energy: -96.711950 where: bonds (distance) C4'-P energy: -17.165 bonds (distance) P-C4' energy: -18.813 flat angles C4'-P-C4' energy: -19.834 flat angles P-C4'-P energy: -13.030 tors. eta vs tors. theta energy: -27.871 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: 3, replica: 7 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -292.523015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.523015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.748407 (E_RNA) where: Base-Base interactions energy: -194.122 where: short stacking energy: -79.598 Base-Backbone interact. energy: -0.001 local terms energy: -98.625767 where: bonds (distance) C4'-P energy: -18.425 bonds (distance) P-C4' energy: -19.601 flat angles C4'-P-C4' energy: -20.236 flat angles P-C4'-P energy: -13.057 tors. eta vs tors. theta energy: -27.306 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: 6 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -289.930074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.930074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.958462 (E_RNA) where: Base-Base interactions energy: -195.493 where: short stacking energy: -80.991 Base-Backbone interact. energy: -0.002 local terms energy: -94.464004 where: bonds (distance) C4'-P energy: -15.908 bonds (distance) P-C4' energy: -16.365 flat angles C4'-P-C4' energy: -19.302 flat angles P-C4'-P energy: -15.708 tors. eta vs tors. theta energy: -27.181 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -283.592087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.592087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.868051 (E_RNA) where: Base-Base interactions energy: -190.481 where: short stacking energy: -84.211 Base-Backbone interact. energy: -0.000 local terms energy: -93.386943 where: bonds (distance) C4'-P energy: -18.934 bonds (distance) P-C4' energy: -18.237 flat angles C4'-P-C4' energy: -18.485 flat angles P-C4'-P energy: -14.561 tors. eta vs tors. theta energy: -23.171 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -289.333900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.333900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.640787 (E_RNA) where: Base-Base interactions energy: -202.396 where: short stacking energy: -84.450 Base-Backbone interact. energy: -0.003 local terms energy: -87.241505 where: bonds (distance) C4'-P energy: -17.532 bonds (distance) P-C4' energy: -12.962 flat angles C4'-P-C4' energy: -20.807 flat angles P-C4'-P energy: -9.056 tors. eta vs tors. theta energy: -26.884 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: 1 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -281.062359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.062359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.210726 (E_RNA) where: Base-Base interactions energy: -198.341 where: short stacking energy: -81.923 Base-Backbone interact. energy: -0.003 local terms energy: -82.866862 where: bonds (distance) C4'-P energy: -10.579 bonds (distance) P-C4' energy: -19.151 flat angles C4'-P-C4' energy: -19.199 flat angles P-C4'-P energy: -12.299 tors. eta vs tors. theta energy: -21.638 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -276.581686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.581686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.326654 (E_RNA) where: Base-Base interactions energy: -189.610 where: short stacking energy: -82.607 Base-Backbone interact. energy: -0.049 local terms energy: -87.668237 where: bonds (distance) C4'-P energy: -14.614 bonds (distance) P-C4' energy: -17.534 flat angles C4'-P-C4' energy: -20.106 flat angles P-C4'-P energy: -10.731 tors. eta vs tors. theta energy: -24.683 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -267.126911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.126911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.428985 (E_RNA) where: Base-Base interactions energy: -183.686 where: short stacking energy: -77.045 Base-Backbone interact. energy: 1.274 local terms energy: -85.016635 where: bonds (distance) C4'-P energy: -18.220 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -12.271 flat angles P-C4'-P energy: -9.931 tors. eta vs tors. theta energy: -23.785 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: 10, replica: 2 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -237.213379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.213379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.284251 (E_RNA) where: Base-Base interactions energy: -161.018 where: short stacking energy: -68.145 Base-Backbone interact. energy: -0.020 local terms energy: -77.245988 where: bonds (distance) C4'-P energy: -14.383 bonds (distance) P-C4' energy: -12.972 flat angles C4'-P-C4' energy: -17.523 flat angles P-C4'-P energy: -9.913 tors. eta vs tors. theta energy: -22.455 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -302.612724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.612724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.979127 (E_RNA) where: Base-Base interactions energy: -206.176 where: short stacking energy: -87.665 Base-Backbone interact. energy: -0.004 local terms energy: -96.799287 where: bonds (distance) C4'-P energy: -17.385 bonds (distance) P-C4' energy: -17.473 flat angles C4'-P-C4' energy: -19.867 flat angles P-C4'-P energy: -14.249 tors. eta vs tors. theta energy: -27.825 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -299.610123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.610123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.627480 (E_RNA) where: Base-Base interactions energy: -209.201 where: short stacking energy: -88.606 Base-Backbone interact. energy: -0.002 local terms energy: -90.424377 where: bonds (distance) C4'-P energy: -15.077 bonds (distance) P-C4' energy: -16.830 flat angles C4'-P-C4' energy: -18.982 flat angles P-C4'-P energy: -13.281 tors. eta vs tors. theta energy: -26.255 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: 3, replica: 3 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -293.471226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.471226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.764765 (E_RNA) where: Base-Base interactions energy: -197.752 where: short stacking energy: -87.183 Base-Backbone interact. energy: -0.270 local terms energy: -95.743128 where: bonds (distance) C4'-P energy: -18.424 bonds (distance) P-C4' energy: -16.624 flat angles C4'-P-C4' energy: -18.940 flat angles P-C4'-P energy: -16.951 tors. eta vs tors. theta energy: -24.804 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: 6 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -297.108718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.108718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.572202 (E_RNA) where: Base-Base interactions energy: -201.649 where: short stacking energy: -88.627 Base-Backbone interact. energy: -0.777 local terms energy: -95.146880 where: bonds (distance) C4'-P energy: -20.440 bonds (distance) P-C4' energy: -18.235 flat angles C4'-P-C4' energy: -19.142 flat angles P-C4'-P energy: -9.730 tors. eta vs tors. theta energy: -27.600 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -285.257976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.257976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.424447 (E_RNA) where: Base-Base interactions energy: -203.569 where: short stacking energy: -88.737 Base-Backbone interact. energy: -0.574 local terms energy: -81.281884 where: bonds (distance) C4'-P energy: -15.092 bonds (distance) P-C4' energy: -11.697 flat angles C4'-P-C4' energy: -17.724 flat angles P-C4'-P energy: -9.709 tors. eta vs tors. theta energy: -27.060 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -278.032061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.032061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.285679 (E_RNA) where: Base-Base interactions energy: -196.012 where: short stacking energy: -83.460 Base-Backbone interact. energy: -0.003 local terms energy: -82.269703 where: bonds (distance) C4'-P energy: -14.730 bonds (distance) P-C4' energy: -17.059 flat angles C4'-P-C4' energy: -17.642 flat angles P-C4'-P energy: -7.899 tors. eta vs tors. theta energy: -24.939 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -282.584979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.584979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.751635 (E_RNA) where: Base-Base interactions energy: -194.190 where: short stacking energy: -81.451 Base-Backbone interact. energy: -0.018 local terms energy: -88.543898 where: bonds (distance) C4'-P energy: -17.071 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -17.210 flat angles P-C4'-P energy: -13.969 tors. eta vs tors. theta energy: -23.247 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: 8 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -271.257712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.257712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.350853 (E_RNA) where: Base-Base interactions energy: -188.661 where: short stacking energy: -75.127 Base-Backbone interact. energy: -0.054 local terms energy: -82.634984 where: bonds (distance) C4'-P energy: -12.739 bonds (distance) P-C4' energy: -18.555 flat angles C4'-P-C4' energy: -18.973 flat angles P-C4'-P energy: -8.805 tors. eta vs tors. theta energy: -23.564 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -281.306346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.306346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.587735 (E_RNA) where: Base-Base interactions energy: -190.883 where: short stacking energy: -86.627 Base-Backbone interact. energy: -0.006 local terms energy: -90.698977 where: bonds (distance) C4'-P energy: -18.498 bonds (distance) P-C4' energy: -15.303 flat angles C4'-P-C4' energy: -16.322 flat angles P-C4'-P energy: -14.483 tors. eta vs tors. theta energy: -26.093 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -258.515908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.515908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.958594 (E_RNA) where: Base-Base interactions energy: -188.101 where: short stacking energy: -85.325 Base-Backbone interact. energy: -0.414 local terms energy: -70.443014 where: bonds (distance) C4'-P energy: -10.600 bonds (distance) P-C4' energy: -12.545 flat angles C4'-P-C4' energy: -14.658 flat angles P-C4'-P energy: -7.836 tors. eta vs tors. theta energy: -24.804 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: 1, replica: 7 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -300.840009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.840009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.905054 (E_RNA) where: Base-Base interactions energy: -208.160 where: short stacking energy: -91.994 Base-Backbone interact. energy: -0.004 local terms energy: -92.741113 where: bonds (distance) C4'-P energy: -16.801 bonds (distance) P-C4' energy: -16.730 flat angles C4'-P-C4' energy: -21.036 flat angles P-C4'-P energy: -9.765 tors. eta vs tors. theta energy: -28.409 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: 5 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -304.102494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.102494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.136495 (E_RNA) where: Base-Base interactions energy: -208.432 where: short stacking energy: -89.240 Base-Backbone interact. energy: 1.509 local terms energy: -97.213487 where: bonds (distance) C4'-P energy: -20.453 bonds (distance) P-C4' energy: -20.123 flat angles C4'-P-C4' energy: -18.588 flat angles P-C4'-P energy: -12.846 tors. eta vs tors. theta energy: -25.204 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -293.210272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.210272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.359776 (E_RNA) where: Base-Base interactions energy: -204.814 where: short stacking energy: -89.334 Base-Backbone interact. energy: -0.099 local terms energy: -88.446816 where: bonds (distance) C4'-P energy: -16.925 bonds (distance) P-C4' energy: -17.949 flat angles C4'-P-C4' energy: -21.080 flat angles P-C4'-P energy: -6.983 tors. eta vs tors. theta energy: -25.509 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: 342 Temperature: 1.050000 Total energy: -288.353278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.353278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.628283 (E_RNA) where: Base-Base interactions energy: -196.450 where: short stacking energy: -80.318 Base-Backbone interact. energy: -1.293 local terms energy: -90.884928 where: bonds (distance) C4'-P energy: -15.898 bonds (distance) P-C4' energy: -15.271 flat angles C4'-P-C4' energy: -17.453 flat angles P-C4'-P energy: -14.858 tors. eta vs tors. theta energy: -27.405 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -285.470906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.470906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.898950 (E_RNA) where: Base-Base interactions energy: -196.311 where: short stacking energy: -84.959 Base-Backbone interact. energy: 0.096 local terms energy: -89.683780 where: bonds (distance) C4'-P energy: -14.165 bonds (distance) P-C4' energy: -20.743 flat angles C4'-P-C4' energy: -19.917 flat angles P-C4'-P energy: -12.203 tors. eta vs tors. theta energy: -22.656 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: 6, replica: 4 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -284.438911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.438911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.920010 (E_RNA) where: Base-Base interactions energy: -195.934 where: short stacking energy: -80.293 Base-Backbone interact. energy: -0.060 local terms energy: -88.925989 where: bonds (distance) C4'-P energy: -19.103 bonds (distance) P-C4' energy: -14.135 flat angles C4'-P-C4' energy: -15.926 flat angles P-C4'-P energy: -14.404 tors. eta vs tors. theta energy: -25.357 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: 342 Temperature: 1.200000 Total energy: -281.613947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.613947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.648634 (E_RNA) where: Base-Base interactions energy: -196.303 where: short stacking energy: -81.202 Base-Backbone interact. energy: 0.464 local terms energy: -85.809592 where: bonds (distance) C4'-P energy: -15.270 bonds (distance) P-C4' energy: -15.771 flat angles C4'-P-C4' energy: -16.030 flat angles P-C4'-P energy: -14.561 tors. eta vs tors. theta energy: -24.178 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: 8, replica: 9 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -268.523635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.523635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.697055 (E_RNA) where: Base-Base interactions energy: -186.057 where: short stacking energy: -76.373 Base-Backbone interact. energy: -0.089 local terms energy: -82.550409 where: bonds (distance) C4'-P energy: -10.765 bonds (distance) P-C4' energy: -16.514 flat angles C4'-P-C4' energy: -19.960 flat angles P-C4'-P energy: -10.028 tors. eta vs tors. theta energy: -25.283 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: 9, replica: 2 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -270.753728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.753728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.188194 (E_RNA) where: Base-Base interactions energy: -185.954 where: short stacking energy: -73.185 Base-Backbone interact. energy: 1.204 local terms energy: -86.437969 where: bonds (distance) C4'-P energy: -18.036 bonds (distance) P-C4' energy: -13.649 flat angles C4'-P-C4' energy: -17.415 flat angles P-C4'-P energy: -12.707 tors. eta vs tors. theta energy: -24.630 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: 10 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -259.476398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.476398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.973055 (E_RNA) where: Base-Base interactions energy: -173.579 where: short stacking energy: -76.504 Base-Backbone interact. energy: -0.001 local terms energy: -86.392470 where: bonds (distance) C4'-P energy: -15.149 bonds (distance) P-C4' energy: -18.590 flat angles C4'-P-C4' energy: -17.841 flat angles P-C4'-P energy: -8.100 tors. eta vs tors. theta energy: -26.712 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: 1, replica: 7 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -305.589794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.589794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.633834 (E_RNA) where: Base-Base interactions energy: -210.486 where: short stacking energy: -90.746 Base-Backbone interact. energy: -0.012 local terms energy: -95.135144 where: bonds (distance) C4'-P energy: -18.450 bonds (distance) P-C4' energy: -18.851 flat angles C4'-P-C4' energy: -18.603 flat angles P-C4'-P energy: -11.259 tors. eta vs tors. theta energy: -27.971 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -301.639450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.639450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.826255 (E_RNA) where: Base-Base interactions energy: -206.021 where: short stacking energy: -88.904 Base-Backbone interact. energy: -0.001 local terms energy: -95.803940 where: bonds (distance) C4'-P energy: -17.480 bonds (distance) P-C4' energy: -18.662 flat angles C4'-P-C4' energy: -19.603 flat angles P-C4'-P energy: -13.158 tors. eta vs tors. theta energy: -26.902 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -294.937756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.937756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.213079 (E_RNA) where: Base-Base interactions energy: -211.244 where: short stacking energy: -86.120 Base-Backbone interact. energy: -0.342 local terms energy: -83.626695 where: bonds (distance) C4'-P energy: -15.129 bonds (distance) P-C4' energy: -16.238 flat angles C4'-P-C4' energy: -18.591 flat angles P-C4'-P energy: -6.067 tors. eta vs tors. theta energy: -27.602 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: 1 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -287.704455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.704455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.759180 (E_RNA) where: Base-Base interactions energy: -202.351 where: short stacking energy: -81.557 Base-Backbone interact. energy: -0.009 local terms energy: -85.399448 where: bonds (distance) C4'-P energy: -19.305 bonds (distance) P-C4' energy: -15.882 flat angles C4'-P-C4' energy: -15.272 flat angles P-C4'-P energy: -12.163 tors. eta vs tors. theta energy: -22.777 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: 343 Temperature: 1.100000 Total energy: -284.175302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.175302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.480854 (E_RNA) where: Base-Base interactions energy: -189.133 where: short stacking energy: -80.183 Base-Backbone interact. energy: -0.677 local terms energy: -94.670724 where: bonds (distance) C4'-P energy: -16.458 bonds (distance) P-C4' energy: -18.327 flat angles C4'-P-C4' energy: -18.943 flat angles P-C4'-P energy: -14.844 tors. eta vs tors. theta energy: -26.098 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -272.331754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.331754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.426571 (E_RNA) where: Base-Base interactions energy: -193.152 where: short stacking energy: -81.513 Base-Backbone interact. energy: -0.098 local terms energy: -79.176834 where: bonds (distance) C4'-P energy: -17.340 bonds (distance) P-C4' energy: -8.295 flat angles C4'-P-C4' energy: -18.042 flat angles P-C4'-P energy: -11.462 tors. eta vs tors. theta energy: -24.038 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -284.553050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.553050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.893360 (E_RNA) where: Base-Base interactions energy: -197.779 where: short stacking energy: -86.478 Base-Backbone interact. energy: -0.068 local terms energy: -87.046494 where: bonds (distance) C4'-P energy: -13.213 bonds (distance) P-C4' energy: -18.397 flat angles C4'-P-C4' energy: -17.614 flat angles P-C4'-P energy: -12.177 tors. eta vs tors. theta energy: -25.645 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -283.684005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.684005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.768728 (E_RNA) where: Base-Base interactions energy: -196.976 where: short stacking energy: -88.290 Base-Backbone interact. energy: -0.004 local terms energy: -86.788433 where: bonds (distance) C4'-P energy: -11.644 bonds (distance) P-C4' energy: -17.793 flat angles C4'-P-C4' energy: -19.333 flat angles P-C4'-P energy: -9.686 tors. eta vs tors. theta energy: -28.333 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: 9, replica: 9 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -270.777120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.777120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.853741 (E_RNA) where: Base-Base interactions energy: -186.218 where: short stacking energy: -76.173 Base-Backbone interact. energy: -0.516 local terms energy: -84.120225 where: bonds (distance) C4'-P energy: -15.790 bonds (distance) P-C4' energy: -15.652 flat angles C4'-P-C4' energy: -14.032 flat angles P-C4'-P energy: -12.863 tors. eta vs tors. theta energy: -25.784 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: 10, replica: 10 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -248.252470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.252470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.306720 (E_RNA) where: Base-Base interactions energy: -175.426 where: short stacking energy: -74.782 Base-Backbone interact. energy: -0.487 local terms energy: -72.393772 where: bonds (distance) C4'-P energy: -11.535 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -15.072 flat angles P-C4'-P energy: -6.604 tors. eta vs tors. theta energy: -20.324 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: 1, replica: 6 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -303.637486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.637486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.792995 (E_RNA) where: Base-Base interactions energy: -208.569 where: short stacking energy: -91.137 Base-Backbone interact. energy: 0.146 local terms energy: -95.369668 where: bonds (distance) C4'-P energy: -18.866 bonds (distance) P-C4' energy: -15.512 flat angles C4'-P-C4' energy: -19.548 flat angles P-C4'-P energy: -16.558 tors. eta vs tors. theta energy: -24.886 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -298.510372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.510372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.694284 (E_RNA) where: Base-Base interactions energy: -204.576 where: short stacking energy: -85.527 Base-Backbone interact. energy: -0.001 local terms energy: -94.117437 where: bonds (distance) C4'-P energy: -18.930 bonds (distance) P-C4' energy: -18.185 flat angles C4'-P-C4' energy: -17.967 flat angles P-C4'-P energy: -10.191 tors. eta vs tors. theta energy: -28.845 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: 5 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -296.114872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.114872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.258503 (E_RNA) where: Base-Base interactions energy: -203.861 where: short stacking energy: -92.810 Base-Backbone interact. energy: -0.056 local terms energy: -92.341657 where: bonds (distance) C4'-P energy: -16.506 bonds (distance) P-C4' energy: -18.654 flat angles C4'-P-C4' energy: -19.136 flat angles P-C4'-P energy: -9.854 tors. eta vs tors. theta energy: -28.192 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -287.421825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.421825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.428206 (E_RNA) where: Base-Base interactions energy: -199.361 where: short stacking energy: -83.530 Base-Backbone interact. energy: -0.025 local terms energy: -88.041597 where: bonds (distance) C4'-P energy: -16.858 bonds (distance) P-C4' energy: -16.575 flat angles C4'-P-C4' energy: -17.687 flat angles P-C4'-P energy: -11.687 tors. eta vs tors. theta energy: -25.234 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -300.562899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.562899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.759224 (E_RNA) where: Base-Base interactions energy: -206.243 where: short stacking energy: -87.009 Base-Backbone interact. energy: -0.594 local terms energy: -93.921809 where: bonds (distance) C4'-P energy: -15.127 bonds (distance) P-C4' energy: -19.449 flat angles C4'-P-C4' energy: -18.818 flat angles P-C4'-P energy: -12.781 tors. eta vs tors. theta energy: -27.747 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: 3 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -290.849449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.849449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.907649 (E_RNA) where: Base-Base interactions energy: -200.969 where: short stacking energy: -83.784 Base-Backbone interact. energy: -0.095 local terms energy: -89.843939 where: bonds (distance) C4'-P energy: -16.417 bonds (distance) P-C4' energy: -17.526 flat angles C4'-P-C4' energy: -19.312 flat angles P-C4'-P energy: -11.292 tors. eta vs tors. theta energy: -25.298 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: 7, replica: 4 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -283.163431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.163431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.462326 (E_RNA) where: Base-Base interactions energy: -190.126 where: short stacking energy: -82.522 Base-Backbone interact. energy: -0.542 local terms energy: -92.794666 where: bonds (distance) C4'-P energy: -12.740 bonds (distance) P-C4' energy: -21.790 flat angles C4'-P-C4' energy: -18.104 flat angles P-C4'-P energy: -10.712 tors. eta vs tors. theta energy: -29.449 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: 2 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -275.773413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.773413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.948898 (E_RNA) where: Base-Base interactions energy: -191.619 where: short stacking energy: -84.916 Base-Backbone interact. energy: 0.287 local terms energy: -84.616912 where: bonds (distance) C4'-P energy: -14.238 bonds (distance) P-C4' energy: -17.564 flat angles C4'-P-C4' energy: -17.517 flat angles P-C4'-P energy: -9.663 tors. eta vs tors. theta energy: -25.635 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -277.848782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.848782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.011193 (E_RNA) where: Base-Base interactions energy: -188.655 where: short stacking energy: -80.903 Base-Backbone interact. energy: -0.764 local terms energy: -88.592566 where: bonds (distance) C4'-P energy: -18.636 bonds (distance) P-C4' energy: -17.894 flat angles C4'-P-C4' energy: -13.974 flat angles P-C4'-P energy: -10.861 tors. eta vs tors. theta energy: -27.228 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -255.234668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.234668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.478365 (E_RNA) where: Base-Base interactions energy: -182.550 where: short stacking energy: -73.642 Base-Backbone interact. energy: -0.202 local terms energy: -72.726438 where: bonds (distance) C4'-P energy: -14.910 bonds (distance) P-C4' energy: -4.240 flat angles C4'-P-C4' energy: -15.670 flat angles P-C4'-P energy: -13.116 tors. eta vs tors. theta energy: -24.791 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: 1, replica: 6 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -303.682638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.682638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.841200 (E_RNA) where: Base-Base interactions energy: -209.927 where: short stacking energy: -87.096 Base-Backbone interact. energy: -0.001 local terms energy: -93.913134 where: bonds (distance) C4'-P energy: -17.166 bonds (distance) P-C4' energy: -20.588 flat angles C4'-P-C4' energy: -15.942 flat angles P-C4'-P energy: -11.420 tors. eta vs tors. theta energy: -28.798 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: 5 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -296.558321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.558321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.642968 (E_RNA) where: Base-Base interactions energy: -200.592 where: short stacking energy: -89.766 Base-Backbone interact. energy: -0.004 local terms energy: -96.046833 where: bonds (distance) C4'-P energy: -19.311 bonds (distance) P-C4' energy: -19.769 flat angles C4'-P-C4' energy: -17.904 flat angles P-C4'-P energy: -12.881 tors. eta vs tors. theta energy: -26.182 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: 7 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -295.154775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.154775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.501339 (E_RNA) where: Base-Base interactions energy: -202.272 where: short stacking energy: -86.827 Base-Backbone interact. energy: -0.041 local terms energy: -93.187979 where: bonds (distance) C4'-P energy: -15.732 bonds (distance) P-C4' energy: -19.855 flat angles C4'-P-C4' energy: -21.196 flat angles P-C4'-P energy: -9.043 tors. eta vs tors. theta energy: -27.361 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -289.092669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.092669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.204659 (E_RNA) where: Base-Base interactions energy: -201.371 where: short stacking energy: -86.358 Base-Backbone interact. energy: -0.587 local terms energy: -87.246723 where: bonds (distance) C4'-P energy: -12.362 bonds (distance) P-C4' energy: -19.118 flat angles C4'-P-C4' energy: -16.472 flat angles P-C4'-P energy: -11.267 tors. eta vs tors. theta energy: -28.028 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -286.025218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.025218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.825577 (E_RNA) where: Base-Base interactions energy: -197.991 where: short stacking energy: -84.224 Base-Backbone interact. energy: -0.095 local terms energy: -88.739020 where: bonds (distance) C4'-P energy: -15.800 bonds (distance) P-C4' energy: -15.444 flat angles C4'-P-C4' energy: -17.618 flat angles P-C4'-P energy: -13.072 tors. eta vs tors. theta energy: -26.804 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -284.986466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.986466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.315467 (E_RNA) where: Base-Base interactions energy: -190.967 where: short stacking energy: -78.877 Base-Backbone interact. energy: -0.002 local terms energy: -94.346900 where: bonds (distance) C4'-P energy: -19.545 bonds (distance) P-C4' energy: -18.757 flat angles C4'-P-C4' energy: -16.626 flat angles P-C4'-P energy: -11.547 tors. eta vs tors. theta energy: -27.872 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -276.926509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.926509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.161402 (E_RNA) where: Base-Base interactions energy: -192.120 where: short stacking energy: -84.771 Base-Backbone interact. energy: -0.254 local terms energy: -84.788139 where: bonds (distance) C4'-P energy: -15.857 bonds (distance) P-C4' energy: -18.443 flat angles C4'-P-C4' energy: -17.920 flat angles P-C4'-P energy: -6.811 tors. eta vs tors. theta energy: -25.758 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: 10 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -269.042707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.042707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.114594 (E_RNA) where: Base-Base interactions energy: -185.370 where: short stacking energy: -80.149 Base-Backbone interact. energy: -0.049 local terms energy: -83.695063 where: bonds (distance) C4'-P energy: -9.337 bonds (distance) P-C4' energy: -19.440 flat angles C4'-P-C4' energy: -18.559 flat angles P-C4'-P energy: -10.264 tors. eta vs tors. theta energy: -26.095 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -273.979470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.979470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.556391 (E_RNA) where: Base-Base interactions energy: -192.447 where: short stacking energy: -83.360 Base-Backbone interact. energy: -0.001 local terms energy: -82.108876 where: bonds (distance) C4'-P energy: -13.323 bonds (distance) P-C4' energy: -11.567 flat angles C4'-P-C4' energy: -18.001 flat angles P-C4'-P energy: -11.518 tors. eta vs tors. theta energy: -27.700 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: 9 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -268.896525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.896525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.221091 (E_RNA) where: Base-Base interactions energy: -180.866 where: short stacking energy: -75.113 Base-Backbone interact. energy: -0.004 local terms energy: -88.351130 where: bonds (distance) C4'-P energy: -18.586 bonds (distance) P-C4' energy: -17.766 flat angles C4'-P-C4' energy: -16.490 flat angles P-C4'-P energy: -9.571 tors. eta vs tors. theta energy: -25.939 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -300.786577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.786577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.851418 (E_RNA) where: Base-Base interactions energy: -207.710 where: short stacking energy: -89.967 Base-Backbone interact. energy: -0.581 local terms energy: -92.560203 where: bonds (distance) C4'-P energy: -17.674 bonds (distance) P-C4' energy: -17.042 flat angles C4'-P-C4' energy: -20.180 flat angles P-C4'-P energy: -10.372 tors. eta vs tors. theta energy: -27.292 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: 6 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -301.651648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.651648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.691043 (E_RNA) where: Base-Base interactions energy: -204.089 where: short stacking energy: -91.737 Base-Backbone interact. energy: -0.102 local terms energy: -97.499726 where: bonds (distance) C4'-P energy: -20.022 bonds (distance) P-C4' energy: -16.172 flat angles C4'-P-C4' energy: -19.890 flat angles P-C4'-P energy: -13.271 tors. eta vs tors. theta energy: -28.145 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: 3, replica: 8 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -299.188238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.188238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.306996 (E_RNA) where: Base-Base interactions energy: -209.250 where: short stacking energy: -90.700 Base-Backbone interact. energy: -0.189 local terms energy: -89.867365 where: bonds (distance) C4'-P energy: -15.932 bonds (distance) P-C4' energy: -14.042 flat angles C4'-P-C4' energy: -20.991 flat angles P-C4'-P energy: -11.711 tors. eta vs tors. theta energy: -27.192 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: 346 Temperature: 1.050000 Total energy: -289.036192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.036192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.111239 (E_RNA) where: Base-Base interactions energy: -190.502 where: short stacking energy: -80.738 Base-Backbone interact. energy: -0.000 local terms energy: -98.609576 where: bonds (distance) C4'-P energy: -18.300 bonds (distance) P-C4' energy: -19.889 flat angles C4'-P-C4' energy: -21.024 flat angles P-C4'-P energy: -11.715 tors. eta vs tors. theta energy: -27.682 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: 4 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -285.257490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.257490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.860783 (E_RNA) where: Base-Base interactions energy: -193.701 where: short stacking energy: -83.618 Base-Backbone interact. energy: -0.302 local terms energy: -91.857785 where: bonds (distance) C4'-P energy: -19.100 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -17.178 flat angles P-C4'-P energy: -8.967 tors. eta vs tors. theta energy: -25.976 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: 1 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -283.637693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.637693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.674376 (E_RNA) where: Base-Base interactions energy: -194.840 where: short stacking energy: -88.269 Base-Backbone interact. energy: -0.014 local terms energy: -88.820760 where: bonds (distance) C4'-P energy: -13.126 bonds (distance) P-C4' energy: -21.053 flat angles C4'-P-C4' energy: -17.836 flat angles P-C4'-P energy: -10.424 tors. eta vs tors. theta energy: -26.381 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: 10 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -277.264224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.264224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.380777 (E_RNA) where: Base-Base interactions energy: -200.942 where: short stacking energy: -85.134 Base-Backbone interact. energy: -0.003 local terms energy: -76.436138 where: bonds (distance) C4'-P energy: -10.992 bonds (distance) P-C4' energy: -11.543 flat angles C4'-P-C4' energy: -17.964 flat angles P-C4'-P energy: -8.634 tors. eta vs tors. theta energy: -27.303 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -283.420851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.420851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.727654 (E_RNA) where: Base-Base interactions energy: -191.856 where: short stacking energy: -84.330 Base-Backbone interact. energy: -0.633 local terms energy: -91.238616 where: bonds (distance) C4'-P energy: -16.817 bonds (distance) P-C4' energy: -16.073 flat angles C4'-P-C4' energy: -18.886 flat angles P-C4'-P energy: -13.600 tors. eta vs tors. theta energy: -25.862 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -272.609157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.609157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.060062 (E_RNA) where: Base-Base interactions energy: -189.395 where: short stacking energy: -80.375 Base-Backbone interact. energy: 0.559 local terms energy: -84.224273 where: bonds (distance) C4'-P energy: -12.359 bonds (distance) P-C4' energy: -12.756 flat angles C4'-P-C4' energy: -18.883 flat angles P-C4'-P energy: -13.586 tors. eta vs tors. theta energy: -26.640 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -268.764542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.764542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.930242 (E_RNA) where: Base-Base interactions energy: -182.132 where: short stacking energy: -77.728 Base-Backbone interact. energy: 1.700 local terms energy: -88.498289 where: bonds (distance) C4'-P energy: -17.057 bonds (distance) P-C4' energy: -17.069 flat angles C4'-P-C4' energy: -16.762 flat angles P-C4'-P energy: -12.356 tors. eta vs tors. theta energy: -25.254 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: 5 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -303.945999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.945999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.071923 (E_RNA) where: Base-Base interactions energy: -205.538 where: short stacking energy: -90.557 Base-Backbone interact. energy: -0.196 local terms energy: -98.337923 where: bonds (distance) C4'-P energy: -17.828 bonds (distance) P-C4' energy: -18.419 flat angles C4'-P-C4' energy: -21.065 flat angles P-C4'-P energy: -12.568 tors. eta vs tors. theta energy: -28.458 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -299.434577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.434577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.719314 (E_RNA) where: Base-Base interactions energy: -207.009 where: short stacking energy: -89.665 Base-Backbone interact. energy: -0.103 local terms energy: -92.606962 where: bonds (distance) C4'-P energy: -20.366 bonds (distance) P-C4' energy: -12.426 flat angles C4'-P-C4' energy: -19.635 flat angles P-C4'-P energy: -12.648 tors. eta vs tors. theta energy: -27.532 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -294.957950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.957950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.008991 (E_RNA) where: Base-Base interactions energy: -203.183 where: short stacking energy: -86.609 Base-Backbone interact. energy: -0.481 local terms energy: -91.345186 where: bonds (distance) C4'-P energy: -18.480 bonds (distance) P-C4' energy: -14.874 flat angles C4'-P-C4' energy: -20.668 flat angles P-C4'-P energy: -11.655 tors. eta vs tors. theta energy: -25.668 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: 7 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -293.681078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.681078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.698207 (E_RNA) where: Base-Base interactions energy: -205.387 where: short stacking energy: -86.789 Base-Backbone interact. energy: -0.615 local terms energy: -87.696224 where: bonds (distance) C4'-P energy: -13.612 bonds (distance) P-C4' energy: -17.006 flat angles C4'-P-C4' energy: -18.458 flat angles P-C4'-P energy: -11.735 tors. eta vs tors. theta energy: -26.885 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: 4 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -282.046170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.046170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.175721 (E_RNA) where: Base-Base interactions energy: -191.608 where: short stacking energy: -82.738 Base-Backbone interact. energy: -0.760 local terms energy: -89.807270 where: bonds (distance) C4'-P energy: -18.352 bonds (distance) P-C4' energy: -16.839 flat angles C4'-P-C4' energy: -17.710 flat angles P-C4'-P energy: -10.576 tors. eta vs tors. theta energy: -26.331 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: 10 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -289.355766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.355766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.429787 (E_RNA) where: Base-Base interactions energy: -202.054 where: short stacking energy: -88.386 Base-Backbone interact. energy: 0.974 local terms energy: -88.350139 where: bonds (distance) C4'-P energy: -17.812 bonds (distance) P-C4' energy: -16.053 flat angles C4'-P-C4' energy: -17.608 flat angles P-C4'-P energy: -11.657 tors. eta vs tors. theta energy: -25.220 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: 7, replica: 1 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -273.374343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.374343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.618865 (E_RNA) where: Base-Base interactions energy: -191.481 where: short stacking energy: -84.318 Base-Backbone interact. energy: -0.675 local terms energy: -81.463196 where: bonds (distance) C4'-P energy: -14.231 bonds (distance) P-C4' energy: -19.058 flat angles C4'-P-C4' energy: -13.387 flat angles P-C4'-P energy: -9.435 tors. eta vs tors. theta energy: -25.352 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: 2 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -275.758307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.758307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.031823 (E_RNA) where: Base-Base interactions energy: -190.313 where: short stacking energy: -76.654 Base-Backbone interact. energy: -0.686 local terms energy: -85.032655 where: bonds (distance) C4'-P energy: -18.324 bonds (distance) P-C4' energy: -14.691 flat angles C4'-P-C4' energy: -16.339 flat angles P-C4'-P energy: -8.627 tors. eta vs tors. theta energy: -27.051 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -269.505878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.505878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.671529 (E_RNA) where: Base-Base interactions energy: -189.950 where: short stacking energy: -79.281 Base-Backbone interact. energy: -0.286 local terms energy: -79.435999 where: bonds (distance) C4'-P energy: -13.510 bonds (distance) P-C4' energy: -15.790 flat angles C4'-P-C4' energy: -18.499 flat angles P-C4'-P energy: -7.418 tors. eta vs tors. theta energy: -24.218 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: 9 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -265.791883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.791883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.488425 (E_RNA) where: Base-Base interactions energy: -184.895 where: short stacking energy: -75.055 Base-Backbone interact. energy: -0.057 local terms energy: -81.536177 where: bonds (distance) C4'-P energy: -12.985 bonds (distance) P-C4' energy: -18.911 flat angles C4'-P-C4' energy: -18.034 flat angles P-C4'-P energy: -7.287 tors. eta vs tors. theta energy: -24.319 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: 6 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -302.435611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.435611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.462530 (E_RNA) where: Base-Base interactions energy: -204.928 where: short stacking energy: -88.646 Base-Backbone interact. energy: -0.163 local terms energy: -97.371498 where: bonds (distance) C4'-P energy: -17.267 bonds (distance) P-C4' energy: -21.236 flat angles C4'-P-C4' energy: -20.583 flat angles P-C4'-P energy: -10.652 tors. eta vs tors. theta energy: -27.633 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -296.699492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.699492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.801813 (E_RNA) where: Base-Base interactions energy: -203.097 where: short stacking energy: -90.669 Base-Backbone interact. energy: -0.081 local terms energy: -93.624167 where: bonds (distance) C4'-P energy: -14.354 bonds (distance) P-C4' energy: -19.862 flat angles C4'-P-C4' energy: -19.270 flat angles P-C4'-P energy: -12.499 tors. eta vs tors. theta energy: -27.639 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: 8 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -296.823879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.823879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.117151 (E_RNA) where: Base-Base interactions energy: -205.878 where: short stacking energy: -88.582 Base-Backbone interact. energy: -0.130 local terms energy: -91.109052 where: bonds (distance) C4'-P energy: -17.023 bonds (distance) P-C4' energy: -13.443 flat angles C4'-P-C4' energy: -20.531 flat angles P-C4'-P energy: -12.757 tors. eta vs tors. theta energy: -27.356 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -292.268144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.268144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.402069 (E_RNA) where: Base-Base interactions energy: -207.190 where: short stacking energy: -89.607 Base-Backbone interact. energy: -0.290 local terms energy: -84.922150 where: bonds (distance) C4'-P energy: -11.505 bonds (distance) P-C4' energy: -14.598 flat angles C4'-P-C4' energy: -17.695 flat angles P-C4'-P energy: -13.862 tors. eta vs tors. theta energy: -27.261 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: 10 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -282.577887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.577887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.663492 (E_RNA) where: Base-Base interactions energy: -196.950 where: short stacking energy: -80.595 Base-Backbone interact. energy: -0.289 local terms energy: -85.424234 where: bonds (distance) C4'-P energy: -16.922 bonds (distance) P-C4' energy: -16.543 flat angles C4'-P-C4' energy: -18.474 flat angles P-C4'-P energy: -7.568 tors. eta vs tors. theta energy: -25.917 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -287.525759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.525759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.603942 (E_RNA) where: Base-Base interactions energy: -198.391 where: short stacking energy: -78.283 Base-Backbone interact. energy: -0.135 local terms energy: -89.078255 where: bonds (distance) C4'-P energy: -20.784 bonds (distance) P-C4' energy: -15.192 flat angles C4'-P-C4' energy: -16.675 flat angles P-C4'-P energy: -12.354 tors. eta vs tors. theta energy: -24.074 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: 1 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -276.030512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.030512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.355641 (E_RNA) where: Base-Base interactions energy: -189.429 where: short stacking energy: -76.628 Base-Backbone interact. energy: -0.101 local terms energy: -86.825845 where: bonds (distance) C4'-P energy: -18.883 bonds (distance) P-C4' energy: -13.622 flat angles C4'-P-C4' energy: -19.068 flat angles P-C4'-P energy: -9.180 tors. eta vs tors. theta energy: -26.073 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: 2 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -276.618504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.618504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.736035 (E_RNA) where: Base-Base interactions energy: -198.563 where: short stacking energy: -86.015 Base-Backbone interact. energy: -0.349 local terms energy: -77.823376 where: bonds (distance) C4'-P energy: -10.640 bonds (distance) P-C4' energy: -16.647 flat angles C4'-P-C4' energy: -17.467 flat angles P-C4'-P energy: -8.456 tors. eta vs tors. theta energy: -24.613 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -274.550614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.550614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.770937 (E_RNA) where: Base-Base interactions energy: -190.513 where: short stacking energy: -79.682 Base-Backbone interact. energy: -0.818 local terms energy: -84.439489 where: bonds (distance) C4'-P energy: -12.551 bonds (distance) P-C4' energy: -16.367 flat angles C4'-P-C4' energy: -17.861 flat angles P-C4'-P energy: -11.080 tors. eta vs tors. theta energy: -26.581 Dist. restrs. and SS energy: 1.220 (S_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: 348 Temperature: 1.350000 Total energy: -268.323801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.323801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.477735 (E_RNA) where: Base-Base interactions energy: -181.891 where: short stacking energy: -77.608 Base-Backbone interact. energy: -0.008 local terms energy: -86.578049 where: bonds (distance) C4'-P energy: -17.443 bonds (distance) P-C4' energy: -15.484 flat angles C4'-P-C4' energy: -19.244 flat angles P-C4'-P energy: -12.974 tors. eta vs tors. theta energy: -21.433 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -304.423519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.423519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.569546 (E_RNA) where: Base-Base interactions energy: -207.118 where: short stacking energy: -87.381 Base-Backbone interact. energy: -0.073 local terms energy: -97.377911 where: bonds (distance) C4'-P energy: -18.879 bonds (distance) P-C4' energy: -17.478 flat angles C4'-P-C4' energy: -20.625 flat angles P-C4'-P energy: -14.345 tors. eta vs tors. theta energy: -26.051 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: 8 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -303.270299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.270299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.329004 (E_RNA) where: Base-Base interactions energy: -204.187 where: short stacking energy: -87.680 Base-Backbone interact. energy: -0.002 local terms energy: -99.140142 where: bonds (distance) C4'-P energy: -17.725 bonds (distance) P-C4' energy: -19.305 flat angles C4'-P-C4' energy: -21.150 flat angles P-C4'-P energy: -13.896 tors. eta vs tors. theta energy: -27.064 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: 349 Temperature: 1.000000 Total energy: -297.481462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.481462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.764255 (E_RNA) where: Base-Base interactions energy: -201.933 where: short stacking energy: -83.948 Base-Backbone interact. energy: -0.101 local terms energy: -95.729382 where: bonds (distance) C4'-P energy: -18.033 bonds (distance) P-C4' energy: -17.621 flat angles C4'-P-C4' energy: -18.112 flat angles P-C4'-P energy: -13.953 tors. eta vs tors. theta energy: -28.010 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -291.594041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.594041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.180632 (E_RNA) where: Base-Base interactions energy: -201.804 where: short stacking energy: -88.969 Base-Backbone interact. energy: -0.079 local terms energy: -90.297573 where: bonds (distance) C4'-P energy: -18.497 bonds (distance) P-C4' energy: -10.099 flat angles C4'-P-C4' energy: -19.546 flat angles P-C4'-P energy: -14.092 tors. eta vs tors. theta energy: -28.062 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: 5, replica: 7 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -283.913392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.913392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.000361 (E_RNA) where: Base-Base interactions energy: -196.022 where: short stacking energy: -86.055 Base-Backbone interact. energy: -0.087 local terms energy: -87.891180 where: bonds (distance) C4'-P energy: -18.294 bonds (distance) P-C4' energy: -12.631 flat angles C4'-P-C4' energy: -17.026 flat angles P-C4'-P energy: -15.245 tors. eta vs tors. theta energy: -24.695 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: 6, replica: 1 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -283.291571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.291571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.639718 (E_RNA) where: Base-Base interactions energy: -193.070 where: short stacking energy: -82.582 Base-Backbone interact. energy: -0.265 local terms energy: -90.303911 where: bonds (distance) C4'-P energy: -19.653 bonds (distance) P-C4' energy: -16.880 flat angles C4'-P-C4' energy: -18.156 flat angles P-C4'-P energy: -11.587 tors. eta vs tors. theta energy: -24.028 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: 4 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -285.503162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.503162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.607696 (E_RNA) where: Base-Base interactions energy: -194.031 where: short stacking energy: -80.315 Base-Backbone interact. energy: -0.031 local terms energy: -91.546004 where: bonds (distance) C4'-P energy: -17.323 bonds (distance) P-C4' energy: -20.147 flat angles C4'-P-C4' energy: -16.524 flat angles P-C4'-P energy: -12.803 tors. eta vs tors. theta energy: -24.749 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: 8, replica: 9 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -276.177282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.177282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.564151 (E_RNA) where: Base-Base interactions energy: -195.137 where: short stacking energy: -82.707 Base-Backbone interact. energy: -0.005 local terms energy: -81.422510 where: bonds (distance) C4'-P energy: -15.745 bonds (distance) P-C4' energy: -15.463 flat angles C4'-P-C4' energy: -16.699 flat angles P-C4'-P energy: -8.275 tors. eta vs tors. theta energy: -25.241 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: 2 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -266.233814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.233814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.594597 (E_RNA) where: Base-Base interactions energy: -178.800 where: short stacking energy: -80.727 Base-Backbone interact. energy: -0.005 local terms energy: -87.789905 where: bonds (distance) C4'-P energy: -8.150 bonds (distance) P-C4' energy: -21.732 flat angles C4'-P-C4' energy: -17.453 flat angles P-C4'-P energy: -12.359 tors. eta vs tors. theta energy: -28.096 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -274.598257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.598257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.744026 (E_RNA) where: Base-Base interactions energy: -191.942 where: short stacking energy: -77.906 Base-Backbone interact. energy: -0.036 local terms energy: -82.766378 where: bonds (distance) C4'-P energy: -15.370 bonds (distance) P-C4' energy: -17.956 flat angles C4'-P-C4' energy: -14.304 flat angles P-C4'-P energy: -14.400 tors. eta vs tors. theta energy: -20.736 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -304.034360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.034360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.131604 (E_RNA) where: Base-Base interactions energy: -207.202 where: short stacking energy: -91.404 Base-Backbone interact. energy: -0.315 local terms energy: -96.614718 where: bonds (distance) C4'-P energy: -19.567 bonds (distance) P-C4' energy: -18.209 flat angles C4'-P-C4' energy: -21.617 flat angles P-C4'-P energy: -9.604 tors. eta vs tors. theta energy: -27.618 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: 6 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -298.574344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.574344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.111631 (E_RNA) where: Base-Base interactions energy: -203.364 where: short stacking energy: -92.016 Base-Backbone interact. energy: -0.099 local terms energy: -95.649058 where: bonds (distance) C4'-P energy: -18.876 bonds (distance) P-C4' energy: -17.913 flat angles C4'-P-C4' energy: -20.781 flat angles P-C4'-P energy: -9.334 tors. eta vs tors. theta energy: -28.745 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: 3, replica: 5 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -299.252965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.252965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.420332 (E_RNA) where: Base-Base interactions energy: -207.089 where: short stacking energy: -90.070 Base-Backbone interact. energy: -0.005 local terms energy: -92.326410 where: bonds (distance) C4'-P energy: -15.182 bonds (distance) P-C4' energy: -18.567 flat angles C4'-P-C4' energy: -19.224 flat angles P-C4'-P energy: -11.563 tors. eta vs tors. theta energy: -27.791 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: 10 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -290.867693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.867693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.918493 (E_RNA) where: Base-Base interactions energy: -196.479 where: short stacking energy: -80.160 Base-Backbone interact. energy: -0.003 local terms energy: -94.436772 where: bonds (distance) C4'-P energy: -19.198 bonds (distance) P-C4' energy: -18.521 flat angles C4'-P-C4' energy: -18.222 flat angles P-C4'-P energy: -13.101 tors. eta vs tors. theta energy: -25.395 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -290.064386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.064386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.260939 (E_RNA) where: Base-Base interactions energy: -198.238 where: short stacking energy: -85.121 Base-Backbone interact. energy: -0.110 local terms energy: -91.913273 where: bonds (distance) C4'-P energy: -15.074 bonds (distance) P-C4' energy: -15.033 flat angles C4'-P-C4' energy: -19.011 flat angles P-C4'-P energy: -14.159 tors. eta vs tors. theta energy: -28.635 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -284.239295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.239295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.450013 (E_RNA) where: Base-Base interactions energy: -197.309 where: short stacking energy: -82.523 Base-Backbone interact. energy: -0.289 local terms energy: -86.851797 where: bonds (distance) C4'-P energy: -17.307 bonds (distance) P-C4' energy: -11.880 flat angles C4'-P-C4' energy: -19.429 flat angles P-C4'-P energy: -12.978 tors. eta vs tors. theta energy: -25.258 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -280.104897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.104897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.549571 (E_RNA) where: Base-Base interactions energy: -191.016 where: short stacking energy: -78.671 Base-Backbone interact. energy: -0.775 local terms energy: -88.758082 where: bonds (distance) C4'-P energy: -20.283 bonds (distance) P-C4' energy: -16.375 flat angles C4'-P-C4' energy: -15.371 flat angles P-C4'-P energy: -9.528 tors. eta vs tors. theta energy: -27.201 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -270.484342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.484342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.552176 (E_RNA) where: Base-Base interactions energy: -193.505 where: short stacking energy: -85.336 Base-Backbone interact. energy: -0.006 local terms energy: -77.041467 where: bonds (distance) C4'-P energy: -13.486 bonds (distance) P-C4' energy: -12.130 flat angles C4'-P-C4' energy: -17.927 flat angles P-C4'-P energy: -9.607 tors. eta vs tors. theta energy: -23.891 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: 9, replica: 3 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -271.964639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.964639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.061257 (E_RNA) where: Base-Base interactions energy: -195.248 where: short stacking energy: -84.628 Base-Backbone interact. energy: -0.003 local terms energy: -76.809627 where: bonds (distance) C4'-P energy: -13.191 bonds (distance) P-C4' energy: -9.937 flat angles C4'-P-C4' energy: -18.545 flat angles P-C4'-P energy: -7.485 tors. eta vs tors. theta energy: -27.651 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: 10, replica: 2 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -253.516662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.516662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.636554 (E_RNA) where: Base-Base interactions energy: -179.399 where: short stacking energy: -70.526 Base-Backbone interact. energy: -0.009 local terms energy: -74.228793 where: bonds (distance) C4'-P energy: -10.740 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -17.381 flat angles P-C4'-P energy: -3.596 tors. eta vs tors. theta energy: -22.793 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: 1, replica: 8 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -300.771011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.771011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.910114 (E_RNA) where: Base-Base interactions energy: -205.882 where: short stacking energy: -95.926 Base-Backbone interact. energy: -0.042 local terms energy: -94.985917 where: bonds (distance) C4'-P energy: -18.655 bonds (distance) P-C4' energy: -16.227 flat angles C4'-P-C4' energy: -18.033 flat angles P-C4'-P energy: -15.948 tors. eta vs tors. theta energy: -26.123 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -298.929707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.929707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.220449 (E_RNA) where: Base-Base interactions energy: -203.116 where: short stacking energy: -89.667 Base-Backbone interact. energy: -0.010 local terms energy: -96.094536 where: bonds (distance) C4'-P energy: -19.599 bonds (distance) P-C4' energy: -16.099 flat angles C4'-P-C4' energy: -18.281 flat angles P-C4'-P energy: -15.427 tors. eta vs tors. theta energy: -26.687 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -294.982142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.982142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.015671 (E_RNA) where: Base-Base interactions energy: -202.830 where: short stacking energy: -91.363 Base-Backbone interact. energy: -0.206 local terms energy: -91.979550 where: bonds (distance) C4'-P energy: -18.279 bonds (distance) P-C4' energy: -17.150 flat angles C4'-P-C4' energy: -18.132 flat angles P-C4'-P energy: -11.732 tors. eta vs tors. theta energy: -26.686 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -292.116864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.116864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.118969 (E_RNA) where: Base-Base interactions energy: -203.808 where: short stacking energy: -89.130 Base-Backbone interact. energy: -0.018 local terms energy: -88.292842 where: bonds (distance) C4'-P energy: -11.886 bonds (distance) P-C4' energy: -17.536 flat angles C4'-P-C4' energy: -20.666 flat angles P-C4'-P energy: -12.212 tors. eta vs tors. theta energy: -25.992 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -288.531545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.531545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.745832 (E_RNA) where: Base-Base interactions energy: -197.473 where: short stacking energy: -88.412 Base-Backbone interact. energy: -0.001 local terms energy: -91.271756 where: bonds (distance) C4'-P energy: -16.802 bonds (distance) P-C4' energy: -17.504 flat angles C4'-P-C4' energy: -16.828 flat angles P-C4'-P energy: -14.131 tors. eta vs tors. theta energy: -26.007 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: 9 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -278.261485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.261485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.506594 (E_RNA) where: Base-Base interactions energy: -193.561 where: short stacking energy: -83.877 Base-Backbone interact. energy: -0.003 local terms energy: -84.942594 where: bonds (distance) C4'-P energy: -14.917 bonds (distance) P-C4' energy: -12.872 flat angles C4'-P-C4' energy: -19.702 flat angles P-C4'-P energy: -11.997 tors. eta vs tors. theta energy: -25.455 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -276.553054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.553054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.876140 (E_RNA) where: Base-Base interactions energy: -194.869 where: short stacking energy: -78.619 Base-Backbone interact. energy: -0.005 local terms energy: -82.002160 where: bonds (distance) C4'-P energy: -17.216 bonds (distance) P-C4' energy: -12.589 flat angles C4'-P-C4' energy: -19.533 flat angles P-C4'-P energy: -8.024 tors. eta vs tors. theta energy: -24.641 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: 351 Temperature: 1.250000 Total energy: -271.734735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.734735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.734735 (E_RNA) where: Base-Base interactions energy: -188.064 where: short stacking energy: -79.623 Base-Backbone interact. energy: 0.322 local terms energy: -83.993187 where: bonds (distance) C4'-P energy: -16.370 bonds (distance) P-C4' energy: -15.549 flat angles C4'-P-C4' energy: -16.451 flat angles P-C4'-P energy: -9.661 tors. eta vs tors. theta energy: -25.961 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: 4 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -275.871026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.871026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.119605 (E_RNA) where: Base-Base interactions energy: -187.506 where: short stacking energy: -82.699 Base-Backbone interact. energy: 0.179 local terms energy: -88.793100 where: bonds (distance) C4'-P energy: -15.877 bonds (distance) P-C4' energy: -18.526 flat angles C4'-P-C4' energy: -15.881 flat angles P-C4'-P energy: -14.030 tors. eta vs tors. theta energy: -24.479 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: 2 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -270.146787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.146787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.168207 (E_RNA) where: Base-Base interactions energy: -190.961 where: short stacking energy: -76.516 Base-Backbone interact. energy: 0.952 local terms energy: -80.159472 where: bonds (distance) C4'-P energy: -15.008 bonds (distance) P-C4' energy: -9.816 flat angles C4'-P-C4' energy: -18.732 flat angles P-C4'-P energy: -16.270 tors. eta vs tors. theta energy: -20.333 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: 1, replica: 8 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -306.383965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.383965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.500852 (E_RNA) where: Base-Base interactions energy: -211.709 where: short stacking energy: -94.617 Base-Backbone interact. energy: -0.074 local terms energy: -94.717616 where: bonds (distance) C4'-P energy: -20.171 bonds (distance) P-C4' energy: -16.022 flat angles C4'-P-C4' energy: -18.767 flat angles P-C4'-P energy: -10.735 tors. eta vs tors. theta energy: -29.023 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: 6 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -301.659996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.659996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.783861 (E_RNA) where: Base-Base interactions energy: -212.424 where: short stacking energy: -88.637 Base-Backbone interact. energy: 0.232 local terms energy: -89.591518 where: bonds (distance) C4'-P energy: -18.051 bonds (distance) P-C4' energy: -15.400 flat angles C4'-P-C4' energy: -17.905 flat angles P-C4'-P energy: -7.610 tors. eta vs tors. theta energy: -30.626 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -294.127621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.127621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.156480 (E_RNA) where: Base-Base interactions energy: -197.241 where: short stacking energy: -88.496 Base-Backbone interact. energy: -0.004 local terms energy: -96.911212 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -19.697 flat angles C4'-P-C4' energy: -17.811 flat angles P-C4'-P energy: -11.327 tors. eta vs tors. theta energy: -27.629 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -299.023811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.023811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.088152 (E_RNA) where: Base-Base interactions energy: -201.012 where: short stacking energy: -87.432 Base-Backbone interact. energy: -0.000 local terms energy: -98.076158 where: bonds (distance) C4'-P energy: -18.594 bonds (distance) P-C4' energy: -19.438 flat angles C4'-P-C4' energy: -20.160 flat angles P-C4'-P energy: -12.460 tors. eta vs tors. theta energy: -27.424 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -288.128850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.128850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.454932 (E_RNA) where: Base-Base interactions energy: -196.096 where: short stacking energy: -87.825 Base-Backbone interact. energy: -0.005 local terms energy: -92.353636 where: bonds (distance) C4'-P energy: -15.554 bonds (distance) P-C4' energy: -18.151 flat angles C4'-P-C4' energy: -20.893 flat angles P-C4'-P energy: -13.386 tors. eta vs tors. theta energy: -24.369 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: 7 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -278.305612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.305612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.579282 (E_RNA) where: Base-Base interactions energy: -192.721 where: short stacking energy: -84.750 Base-Backbone interact. energy: -0.027 local terms energy: -85.830938 where: bonds (distance) C4'-P energy: -13.875 bonds (distance) P-C4' energy: -18.443 flat angles C4'-P-C4' energy: -18.959 flat angles P-C4'-P energy: -9.299 tors. eta vs tors. theta energy: -25.257 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: 3 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -279.770389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.770389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.845216 (E_RNA) where: Base-Base interactions energy: -190.951 where: short stacking energy: -80.821 Base-Backbone interact. energy: -0.108 local terms energy: -88.786524 where: bonds (distance) C4'-P energy: -14.603 bonds (distance) P-C4' energy: -19.931 flat angles C4'-P-C4' energy: -13.320 flat angles P-C4'-P energy: -12.731 tors. eta vs tors. theta energy: -28.201 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -270.390846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.390846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.634833 (E_RNA) where: Base-Base interactions energy: -190.832 where: short stacking energy: -79.001 Base-Backbone interact. energy: 0.016 local terms energy: -79.819096 where: bonds (distance) C4'-P energy: -16.053 bonds (distance) P-C4' energy: -11.796 flat angles C4'-P-C4' energy: -17.462 flat angles P-C4'-P energy: -11.820 tors. eta vs tors. theta energy: -22.689 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -275.137663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.137663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.643630 (E_RNA) where: Base-Base interactions energy: -190.949 where: short stacking energy: -82.086 Base-Backbone interact. energy: -0.003 local terms energy: -84.691619 where: bonds (distance) C4'-P energy: -13.471 bonds (distance) P-C4' energy: -17.488 flat angles C4'-P-C4' energy: -17.834 flat angles P-C4'-P energy: -8.982 tors. eta vs tors. theta energy: -26.916 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: 4 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -271.021593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.021593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.350354 (E_RNA) where: Base-Base interactions energy: -187.573 where: short stacking energy: -80.081 Base-Backbone interact. energy: -0.075 local terms energy: -83.701777 where: bonds (distance) C4'-P energy: -14.579 bonds (distance) P-C4' energy: -16.575 flat angles C4'-P-C4' energy: -17.193 flat angles P-C4'-P energy: -8.137 tors. eta vs tors. theta energy: -27.219 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -296.425793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.425793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.542153 (E_RNA) where: Base-Base interactions energy: -202.142 where: short stacking energy: -85.072 Base-Backbone interact. energy: 1.834 local terms energy: -96.234259 where: bonds (distance) C4'-P energy: -18.903 bonds (distance) P-C4' energy: -20.895 flat angles C4'-P-C4' energy: -19.088 flat angles P-C4'-P energy: -12.184 tors. eta vs tors. theta energy: -25.165 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -298.390200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.390200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.423079 (E_RNA) where: Base-Base interactions energy: -207.586 where: short stacking energy: -87.590 Base-Backbone interact. energy: 0.173 local terms energy: -91.010175 where: bonds (distance) C4'-P energy: -15.195 bonds (distance) P-C4' energy: -17.023 flat angles C4'-P-C4' energy: -20.944 flat angles P-C4'-P energy: -10.997 tors. eta vs tors. theta energy: -26.851 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -292.037322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.037322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.255449 (E_RNA) where: Base-Base interactions energy: -201.223 where: short stacking energy: -90.018 Base-Backbone interact. energy: 0.077 local terms energy: -91.108789 where: bonds (distance) C4'-P energy: -17.633 bonds (distance) P-C4' energy: -19.219 flat angles C4'-P-C4' energy: -19.088 flat angles P-C4'-P energy: -9.544 tors. eta vs tors. theta energy: -25.625 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -291.656174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.656174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.796103 (E_RNA) where: Base-Base interactions energy: -197.919 where: short stacking energy: -88.533 Base-Backbone interact. energy: -0.002 local terms energy: -93.874649 where: bonds (distance) C4'-P energy: -14.296 bonds (distance) P-C4' energy: -19.697 flat angles C4'-P-C4' energy: -17.190 flat angles P-C4'-P energy: -14.314 tors. eta vs tors. theta energy: -28.378 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: 5 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -291.298851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.298851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.574814 (E_RNA) where: Base-Base interactions energy: -199.050 where: short stacking energy: -88.523 Base-Backbone interact. energy: -0.002 local terms energy: -92.522899 where: bonds (distance) C4'-P energy: -15.833 bonds (distance) P-C4' energy: -17.365 flat angles C4'-P-C4' energy: -18.240 flat angles P-C4'-P energy: -14.432 tors. eta vs tors. theta energy: -26.653 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -277.222337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.222337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.303305 (E_RNA) where: Base-Base interactions energy: -193.204 where: short stacking energy: -78.000 Base-Backbone interact. energy: -0.028 local terms energy: -84.071141 where: bonds (distance) C4'-P energy: -16.504 bonds (distance) P-C4' energy: -16.526 flat angles C4'-P-C4' energy: -13.083 flat angles P-C4'-P energy: -11.484 tors. eta vs tors. theta energy: -26.474 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -275.042129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.042129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.357543 (E_RNA) where: Base-Base interactions energy: -182.984 where: short stacking energy: -81.766 Base-Backbone interact. energy: -0.002 local terms energy: -92.370918 where: bonds (distance) C4'-P energy: -19.114 bonds (distance) P-C4' energy: -15.385 flat angles C4'-P-C4' energy: -16.587 flat angles P-C4'-P energy: -13.672 tors. eta vs tors. theta energy: -27.613 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: 2 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -276.895343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.895343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.941305 (E_RNA) where: Base-Base interactions energy: -187.110 where: short stacking energy: -80.079 Base-Backbone interact. energy: -0.001 local terms energy: -89.830744 where: bonds (distance) C4'-P energy: -18.485 bonds (distance) P-C4' energy: -15.057 flat angles C4'-P-C4' energy: -18.614 flat angles P-C4'-P energy: -9.885 tors. eta vs tors. theta energy: -27.790 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -257.803536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.803536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.949396 (E_RNA) where: Base-Base interactions energy: -184.919 where: short stacking energy: -77.193 Base-Backbone interact. energy: -0.157 local terms energy: -72.873011 where: bonds (distance) C4'-P energy: -15.468 bonds (distance) P-C4' energy: -13.351 flat angles C4'-P-C4' energy: -15.403 flat angles P-C4'-P energy: -3.366 tors. eta vs tors. theta energy: -25.285 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -269.752846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.752846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.910295 (E_RNA) where: Base-Base interactions energy: -180.651 where: short stacking energy: -76.737 Base-Backbone interact. energy: -0.066 local terms energy: -89.192855 where: bonds (distance) C4'-P energy: -17.492 bonds (distance) P-C4' energy: -13.810 flat angles C4'-P-C4' energy: -15.494 flat angles P-C4'-P energy: -15.877 tors. eta vs tors. theta energy: -26.519 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: 1, replica: 6 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -299.890292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.890292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.990135 (E_RNA) where: Base-Base interactions energy: -215.048 where: short stacking energy: -90.604 Base-Backbone interact. energy: -0.003 local terms energy: -84.938890 where: bonds (distance) C4'-P energy: -11.129 bonds (distance) P-C4' energy: -16.838 flat angles C4'-P-C4' energy: -17.470 flat angles P-C4'-P energy: -10.987 tors. eta vs tors. theta energy: -28.516 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: 354 Temperature: 0.950000 Total energy: -295.504484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.504484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.607418 (E_RNA) where: Base-Base interactions energy: -199.334 where: short stacking energy: -87.687 Base-Backbone interact. energy: -0.463 local terms energy: -95.810023 where: bonds (distance) C4'-P energy: -13.613 bonds (distance) P-C4' energy: -21.275 flat angles C4'-P-C4' energy: -19.750 flat angles P-C4'-P energy: -14.638 tors. eta vs tors. theta energy: -26.534 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -294.420360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.420360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.529265 (E_RNA) where: Base-Base interactions energy: -199.087 where: short stacking energy: -86.462 Base-Backbone interact. energy: -0.295 local terms energy: -95.147085 where: bonds (distance) C4'-P energy: -19.764 bonds (distance) P-C4' energy: -17.743 flat angles C4'-P-C4' energy: -17.404 flat angles P-C4'-P energy: -12.607 tors. eta vs tors. theta energy: -27.629 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -292.907251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.907251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.078224 (E_RNA) where: Base-Base interactions energy: -197.225 where: short stacking energy: -87.437 Base-Backbone interact. energy: 0.286 local terms energy: -96.138666 where: bonds (distance) C4'-P energy: -18.221 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -18.033 flat angles P-C4'-P energy: -13.574 tors. eta vs tors. theta energy: -25.222 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: 5, replica: 5 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -290.244483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.244483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.405024 (E_RNA) where: Base-Base interactions energy: -198.175 where: short stacking energy: -85.865 Base-Backbone interact. energy: -0.576 local terms energy: -91.654757 where: bonds (distance) C4'-P energy: -17.936 bonds (distance) P-C4' energy: -20.902 flat angles C4'-P-C4' energy: -19.282 flat angles P-C4'-P energy: -6.385 tors. eta vs tors. theta energy: -27.150 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: 354 Temperature: 1.150000 Total energy: -272.148081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.148081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.390402 (E_RNA) where: Base-Base interactions energy: -192.711 where: short stacking energy: -84.791 Base-Backbone interact. energy: -0.082 local terms energy: -79.597376 where: bonds (distance) C4'-P energy: -18.291 bonds (distance) P-C4' energy: -15.214 flat angles C4'-P-C4' energy: -12.491 flat angles P-C4'-P energy: -7.113 tors. eta vs tors. theta energy: -26.488 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -276.276464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.276464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.684741 (E_RNA) where: Base-Base interactions energy: -193.323 where: short stacking energy: -79.962 Base-Backbone interact. energy: -0.644 local terms energy: -82.717864 where: bonds (distance) C4'-P energy: -16.031 bonds (distance) P-C4' energy: -10.184 flat angles C4'-P-C4' energy: -18.171 flat angles P-C4'-P energy: -14.297 tors. eta vs tors. theta energy: -24.035 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -267.414821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.414821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.471529 (E_RNA) where: Base-Base interactions energy: -188.787 where: short stacking energy: -76.312 Base-Backbone interact. energy: -0.003 local terms energy: -78.680721 where: bonds (distance) C4'-P energy: -15.605 bonds (distance) P-C4' energy: -15.198 flat angles C4'-P-C4' energy: -16.262 flat angles P-C4'-P energy: -10.483 tors. eta vs tors. theta energy: -21.133 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: 9, replica: 1 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -267.672330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.672330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.986905 (E_RNA) where: Base-Base interactions energy: -185.477 where: short stacking energy: -74.123 Base-Backbone interact. energy: -0.002 local terms energy: -82.508236 where: bonds (distance) C4'-P energy: -20.477 bonds (distance) P-C4' energy: -11.163 flat angles C4'-P-C4' energy: -15.593 flat angles P-C4'-P energy: -11.550 tors. eta vs tors. theta energy: -23.725 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: 10, replica: 4 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -273.589296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.589296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.779543 (E_RNA) where: Base-Base interactions energy: -187.729 where: short stacking energy: -78.383 Base-Backbone interact. energy: -0.265 local terms energy: -85.786138 where: bonds (distance) C4'-P energy: -20.084 bonds (distance) P-C4' energy: -16.054 flat angles C4'-P-C4' energy: -16.045 flat angles P-C4'-P energy: -9.306 tors. eta vs tors. theta energy: -24.298 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -300.250807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.250807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.250807 (E_RNA) where: Base-Base interactions energy: -205.594 where: short stacking energy: -91.439 Base-Backbone interact. energy: -0.000 local terms energy: -94.656505 where: bonds (distance) C4'-P energy: -18.762 bonds (distance) P-C4' energy: -17.696 flat angles C4'-P-C4' energy: -17.255 flat angles P-C4'-P energy: -12.983 tors. eta vs tors. theta energy: -27.961 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -299.610554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.610554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.661229 (E_RNA) where: Base-Base interactions energy: -203.247 where: short stacking energy: -83.653 Base-Backbone interact. energy: 0.326 local terms energy: -96.740298 where: bonds (distance) C4'-P energy: -15.269 bonds (distance) P-C4' energy: -22.265 flat angles C4'-P-C4' energy: -19.372 flat angles P-C4'-P energy: -12.747 tors. eta vs tors. theta energy: -27.087 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -291.552090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.552090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.564808 (E_RNA) where: Base-Base interactions energy: -202.720 where: short stacking energy: -86.707 Base-Backbone interact. energy: -0.001 local terms energy: -88.844040 where: bonds (distance) C4'-P energy: -14.885 bonds (distance) P-C4' energy: -17.518 flat angles C4'-P-C4' energy: -18.932 flat angles P-C4'-P energy: -12.037 tors. eta vs tors. theta energy: -25.472 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: 4, replica: 5 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -287.883804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.883804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.059569 (E_RNA) where: Base-Base interactions energy: -203.866 where: short stacking energy: -88.378 Base-Backbone interact. energy: -0.042 local terms energy: -84.151868 where: bonds (distance) C4'-P energy: -16.412 bonds (distance) P-C4' energy: -16.208 flat angles C4'-P-C4' energy: -14.805 flat angles P-C4'-P energy: -11.332 tors. eta vs tors. theta energy: -25.394 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -277.430223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.430223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.647772 (E_RNA) where: Base-Base interactions energy: -199.148 where: short stacking energy: -85.869 Base-Backbone interact. energy: -0.124 local terms energy: -78.375839 where: bonds (distance) C4'-P energy: -16.818 bonds (distance) P-C4' energy: -12.903 flat angles C4'-P-C4' energy: -17.026 flat angles P-C4'-P energy: -6.664 tors. eta vs tors. theta energy: -24.965 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -286.555365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.555365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.642007 (E_RNA) where: Base-Base interactions energy: -197.502 where: short stacking energy: -84.136 Base-Backbone interact. energy: -0.711 local terms energy: -88.428246 where: bonds (distance) C4'-P energy: -14.520 bonds (distance) P-C4' energy: -16.698 flat angles C4'-P-C4' energy: -20.773 flat angles P-C4'-P energy: -10.303 tors. eta vs tors. theta energy: -26.135 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: 3 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -282.502800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.502800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.621930 (E_RNA) where: Base-Base interactions energy: -188.819 where: short stacking energy: -77.895 Base-Backbone interact. energy: -0.007 local terms energy: -93.796733 where: bonds (distance) C4'-P energy: -17.190 bonds (distance) P-C4' energy: -17.414 flat angles C4'-P-C4' energy: -19.484 flat angles P-C4'-P energy: -12.189 tors. eta vs tors. theta energy: -27.520 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -277.192697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.192697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.315024 (E_RNA) where: Base-Base interactions energy: -194.119 where: short stacking energy: -85.617 Base-Backbone interact. energy: -0.103 local terms energy: -83.092719 where: bonds (distance) C4'-P energy: -14.846 bonds (distance) P-C4' energy: -9.373 flat angles C4'-P-C4' energy: -16.294 flat angles P-C4'-P energy: -14.002 tors. eta vs tors. theta energy: -28.577 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: 9, replica: 7 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -264.381286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.381286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.566225 (E_RNA) where: Base-Base interactions energy: -180.385 where: short stacking energy: -75.753 Base-Backbone interact. energy: -0.002 local terms energy: -84.179058 where: bonds (distance) C4'-P energy: -13.409 bonds (distance) P-C4' energy: -14.657 flat angles C4'-P-C4' energy: -16.446 flat angles P-C4'-P energy: -15.727 tors. eta vs tors. theta energy: -23.940 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -275.699994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.699994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.722594 (E_RNA) where: Base-Base interactions energy: -188.294 where: short stacking energy: -76.147 Base-Backbone interact. energy: -0.029 local terms energy: -87.400011 where: bonds (distance) C4'-P energy: -19.616 bonds (distance) P-C4' energy: -18.467 flat angles C4'-P-C4' energy: -17.151 flat angles P-C4'-P energy: -6.558 tors. eta vs tors. theta energy: -25.609 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -303.973744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.973744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.973744 (E_RNA) where: Base-Base interactions energy: -208.119 where: short stacking energy: -87.996 Base-Backbone interact. energy: -0.323 local terms energy: -95.531424 where: bonds (distance) C4'-P energy: -17.556 bonds (distance) P-C4' energy: -16.832 flat angles C4'-P-C4' energy: -19.787 flat angles P-C4'-P energy: -14.456 tors. eta vs tors. theta energy: -26.901 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -300.016287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.016287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.051631 (E_RNA) where: Base-Base interactions energy: -207.103 where: short stacking energy: -90.211 Base-Backbone interact. energy: -0.013 local terms energy: -92.935267 where: bonds (distance) C4'-P energy: -15.192 bonds (distance) P-C4' energy: -16.941 flat angles C4'-P-C4' energy: -21.018 flat angles P-C4'-P energy: -10.915 tors. eta vs tors. theta energy: -28.870 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -289.720139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.720139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.806904 (E_RNA) where: Base-Base interactions energy: -197.400 where: short stacking energy: -84.616 Base-Backbone interact. energy: -0.618 local terms energy: -91.788638 where: bonds (distance) C4'-P energy: -15.973 bonds (distance) P-C4' energy: -21.529 flat angles C4'-P-C4' energy: -16.999 flat angles P-C4'-P energy: -12.259 tors. eta vs tors. theta energy: -25.029 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: 4, replica: 8 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -289.165551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.165551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.258812 (E_RNA) where: Base-Base interactions energy: -197.320 where: short stacking energy: -83.660 Base-Backbone interact. energy: -0.013 local terms energy: -91.926030 where: bonds (distance) C4'-P energy: -19.069 bonds (distance) P-C4' energy: -15.595 flat angles C4'-P-C4' energy: -20.200 flat angles P-C4'-P energy: -11.670 tors. eta vs tors. theta energy: -25.392 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -291.071955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.071955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.121933 (E_RNA) where: Base-Base interactions energy: -197.185 where: short stacking energy: -84.361 Base-Backbone interact. energy: -0.219 local terms energy: -93.717358 where: bonds (distance) C4'-P energy: -17.020 bonds (distance) P-C4' energy: -20.125 flat angles C4'-P-C4' energy: -18.829 flat angles P-C4'-P energy: -11.129 tors. eta vs tors. theta energy: -26.613 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: 6, replica: 2 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -282.014591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.014591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.136022 (E_RNA) where: Base-Base interactions energy: -194.417 where: short stacking energy: -85.269 Base-Backbone interact. energy: -0.019 local terms energy: -87.700525 where: bonds (distance) C4'-P energy: -17.690 bonds (distance) P-C4' energy: -10.685 flat angles C4'-P-C4' energy: -22.185 flat angles P-C4'-P energy: -12.206 tors. eta vs tors. theta energy: -24.933 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: 7, replica: 3 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -278.274009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.274009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.653902 (E_RNA) where: Base-Base interactions energy: -198.132 where: short stacking energy: -81.185 Base-Backbone interact. energy: -0.407 local terms energy: -80.115304 where: bonds (distance) C4'-P energy: -14.060 bonds (distance) P-C4' energy: -16.761 flat angles C4'-P-C4' energy: -18.947 flat angles P-C4'-P energy: -7.482 tors. eta vs tors. theta energy: -22.865 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -274.541060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.541060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.686839 (E_RNA) where: Base-Base interactions energy: -185.812 where: short stacking energy: -76.155 Base-Backbone interact. energy: -0.275 local terms energy: -88.600145 where: bonds (distance) C4'-P energy: -16.602 bonds (distance) P-C4' energy: -16.781 flat angles C4'-P-C4' energy: -17.265 flat angles P-C4'-P energy: -12.552 tors. eta vs tors. theta energy: -25.401 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: 4 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -274.960606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.960606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.566875 (E_RNA) where: Base-Base interactions energy: -187.420 where: short stacking energy: -80.842 Base-Backbone interact. energy: -0.001 local terms energy: -88.145157 where: bonds (distance) C4'-P energy: -16.454 bonds (distance) P-C4' energy: -16.049 flat angles C4'-P-C4' energy: -16.117 flat angles P-C4'-P energy: -12.286 tors. eta vs tors. theta energy: -27.239 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -233.201679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.201679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.929466 (E_RNA) where: Base-Base interactions energy: -157.168 where: short stacking energy: -64.496 Base-Backbone interact. energy: -0.107 local terms energy: -76.654485 where: bonds (distance) C4'-P energy: -14.305 bonds (distance) P-C4' energy: -20.326 flat angles C4'-P-C4' energy: -17.640 flat angles P-C4'-P energy: -9.036 tors. eta vs tors. theta energy: -15.347 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: 1, replica: 6 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -299.115325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.115325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.196275 (E_RNA) where: Base-Base interactions energy: -209.492 where: short stacking energy: -88.870 Base-Backbone interact. energy: -0.237 local terms energy: -89.467072 where: bonds (distance) C4'-P energy: -18.722 bonds (distance) P-C4' energy: -14.351 flat angles C4'-P-C4' energy: -19.531 flat angles P-C4'-P energy: -8.942 tors. eta vs tors. theta energy: -27.921 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -300.606621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.606621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.746890 (E_RNA) where: Base-Base interactions energy: -204.958 where: short stacking energy: -87.833 Base-Backbone interact. energy: -0.001 local terms energy: -95.788274 where: bonds (distance) C4'-P energy: -18.440 bonds (distance) P-C4' energy: -17.664 flat angles C4'-P-C4' energy: -20.606 flat angles P-C4'-P energy: -10.997 tors. eta vs tors. theta energy: -28.082 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -293.091980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.091980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.170941 (E_RNA) where: Base-Base interactions energy: -204.304 where: short stacking energy: -86.112 Base-Backbone interact. energy: 1.737 local terms energy: -90.604275 where: bonds (distance) C4'-P energy: -14.251 bonds (distance) P-C4' energy: -19.884 flat angles C4'-P-C4' energy: -21.182 flat angles P-C4'-P energy: -12.970 tors. eta vs tors. theta energy: -22.317 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: 10 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -290.012300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.012300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.031047 (E_RNA) where: Base-Base interactions energy: -201.959 where: short stacking energy: -87.498 Base-Backbone interact. energy: -0.252 local terms energy: -87.820331 where: bonds (distance) C4'-P energy: -17.645 bonds (distance) P-C4' energy: -16.658 flat angles C4'-P-C4' energy: -19.791 flat angles P-C4'-P energy: -7.594 tors. eta vs tors. theta energy: -26.132 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -276.376062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.376062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.678940 (E_RNA) where: Base-Base interactions energy: -192.623 where: short stacking energy: -80.571 Base-Backbone interact. energy: -0.120 local terms energy: -83.935315 where: bonds (distance) C4'-P energy: -17.749 bonds (distance) P-C4' energy: -9.842 flat angles C4'-P-C4' energy: -17.612 flat angles P-C4'-P energy: -10.417 tors. eta vs tors. theta energy: -28.316 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: 2 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -285.899379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.899379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.998359 (E_RNA) where: Base-Base interactions energy: -202.913 where: short stacking energy: -90.989 Base-Backbone interact. energy: -0.687 local terms energy: -82.397454 where: bonds (distance) C4'-P energy: -15.494 bonds (distance) P-C4' energy: -11.394 flat angles C4'-P-C4' energy: -18.062 flat angles P-C4'-P energy: -10.467 tors. eta vs tors. theta energy: -26.980 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -283.000132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.000132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.235574 (E_RNA) where: Base-Base interactions energy: -193.293 where: short stacking energy: -85.994 Base-Backbone interact. energy: -0.493 local terms energy: -89.449511 where: bonds (distance) C4'-P energy: -18.473 bonds (distance) P-C4' energy: -12.627 flat angles C4'-P-C4' energy: -19.961 flat angles P-C4'-P energy: -12.747 tors. eta vs tors. theta energy: -25.642 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: 4 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -274.144626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.144626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.542885 (E_RNA) where: Base-Base interactions energy: -188.980 where: short stacking energy: -85.605 Base-Backbone interact. energy: -0.166 local terms energy: -85.396977 where: bonds (distance) C4'-P energy: -17.455 bonds (distance) P-C4' energy: -15.814 flat angles C4'-P-C4' energy: -18.096 flat angles P-C4'-P energy: -7.803 tors. eta vs tors. theta energy: -26.229 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: 1 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -270.099905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.099905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.597355 (E_RNA) where: Base-Base interactions energy: -187.047 where: short stacking energy: -85.235 Base-Backbone interact. energy: -0.125 local terms energy: -83.425356 where: bonds (distance) C4'-P energy: -14.485 bonds (distance) P-C4' energy: -13.383 flat angles C4'-P-C4' energy: -21.126 flat angles P-C4'-P energy: -8.150 tors. eta vs tors. theta energy: -26.281 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: 7 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -231.598596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.598596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.676785 (E_RNA) where: Base-Base interactions energy: -163.167 where: short stacking energy: -69.034 Base-Backbone interact. energy: -0.135 local terms energy: -69.375039 where: bonds (distance) C4'-P energy: -11.444 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -15.711 flat angles P-C4'-P energy: -7.527 tors. eta vs tors. theta energy: -16.737 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -299.175229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.175229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.483474 (E_RNA) where: Base-Base interactions energy: -203.982 where: short stacking energy: -88.315 Base-Backbone interact. energy: -0.095 local terms energy: -95.406331 where: bonds (distance) C4'-P energy: -17.757 bonds (distance) P-C4' energy: -19.006 flat angles C4'-P-C4' energy: -18.562 flat angles P-C4'-P energy: -10.906 tors. eta vs tors. theta energy: -29.176 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -296.964090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.964090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.014189 (E_RNA) where: Base-Base interactions energy: -208.081 where: short stacking energy: -90.672 Base-Backbone interact. energy: -0.122 local terms energy: -88.811644 where: bonds (distance) C4'-P energy: -17.380 bonds (distance) P-C4' energy: -15.828 flat angles C4'-P-C4' energy: -18.763 flat angles P-C4'-P energy: -11.427 tors. eta vs tors. theta energy: -25.413 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -299.553639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.553639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.637721 (E_RNA) where: Base-Base interactions energy: -210.910 where: short stacking energy: -85.934 Base-Backbone interact. energy: -0.139 local terms energy: -88.589081 where: bonds (distance) C4'-P energy: -15.812 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -17.704 flat angles P-C4'-P energy: -10.203 tors. eta vs tors. theta energy: -26.742 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -283.815957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.815957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.114460 (E_RNA) where: Base-Base interactions energy: -193.999 where: short stacking energy: -89.660 Base-Backbone interact. energy: -0.110 local terms energy: -90.005100 where: bonds (distance) C4'-P energy: -20.279 bonds (distance) P-C4' energy: -15.928 flat angles C4'-P-C4' energy: -17.351 flat angles P-C4'-P energy: -13.005 tors. eta vs tors. theta energy: -23.442 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: 2 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -289.105014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.105014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.383502 (E_RNA) where: Base-Base interactions energy: -199.753 where: short stacking energy: -86.680 Base-Backbone interact. energy: -0.030 local terms energy: -89.599620 where: bonds (distance) C4'-P energy: -17.264 bonds (distance) P-C4' energy: -16.056 flat angles C4'-P-C4' energy: -19.618 flat angles P-C4'-P energy: -12.121 tors. eta vs tors. theta energy: -24.542 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: 8 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -278.900284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.900284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.952850 (E_RNA) where: Base-Base interactions energy: -190.543 where: short stacking energy: -81.590 Base-Backbone interact. energy: -0.000 local terms energy: -88.409589 where: bonds (distance) C4'-P energy: -17.567 bonds (distance) P-C4' energy: -12.732 flat angles C4'-P-C4' energy: -20.476 flat angles P-C4'-P energy: -9.233 tors. eta vs tors. theta energy: -28.402 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -270.774000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.774000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.198499 (E_RNA) where: Base-Base interactions energy: -186.077 where: short stacking energy: -75.528 Base-Backbone interact. energy: -0.004 local terms energy: -85.117230 where: bonds (distance) C4'-P energy: -15.948 bonds (distance) P-C4' energy: -15.062 flat angles C4'-P-C4' energy: -17.492 flat angles P-C4'-P energy: -9.626 tors. eta vs tors. theta energy: -26.989 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: 3 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -277.572171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.572171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.924875 (E_RNA) where: Base-Base interactions energy: -191.628 where: short stacking energy: -87.308 Base-Backbone interact. energy: -0.001 local terms energy: -86.296231 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -14.152 flat angles C4'-P-C4' energy: -17.554 flat angles P-C4'-P energy: -10.156 tors. eta vs tors. theta energy: -24.643 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -261.133373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.133373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.274793 (E_RNA) where: Base-Base interactions energy: -177.168 where: short stacking energy: -83.398 Base-Backbone interact. energy: -0.224 local terms energy: -83.882967 where: bonds (distance) C4'-P energy: -17.209 bonds (distance) P-C4' energy: -13.007 flat angles C4'-P-C4' energy: -18.344 flat angles P-C4'-P energy: -8.699 tors. eta vs tors. theta energy: -26.624 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: 10, replica: 7 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -253.912426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.912426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.452975 (E_RNA) where: Base-Base interactions energy: -178.790 where: short stacking energy: -77.344 Base-Backbone interact. energy: -0.105 local terms energy: -75.558698 where: bonds (distance) C4'-P energy: -13.208 bonds (distance) P-C4' energy: -12.257 flat angles C4'-P-C4' energy: -15.377 flat angles P-C4'-P energy: -8.768 tors. eta vs tors. theta energy: -25.950 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: 1, replica: 6 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -300.579055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.579055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.607565 (E_RNA) where: Base-Base interactions energy: -209.854 where: short stacking energy: -91.217 Base-Backbone interact. energy: -0.025 local terms energy: -90.728043 where: bonds (distance) C4'-P energy: -17.844 bonds (distance) P-C4' energy: -15.495 flat angles C4'-P-C4' energy: -20.376 flat angles P-C4'-P energy: -7.403 tors. eta vs tors. theta energy: -29.610 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: 10 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -306.579579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.579579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.786399 (E_RNA) where: Base-Base interactions energy: -205.936 where: short stacking energy: -90.737 Base-Backbone interact. energy: -0.000 local terms energy: -100.849580 where: bonds (distance) C4'-P energy: -21.301 bonds (distance) P-C4' energy: -20.442 flat angles C4'-P-C4' energy: -20.185 flat angles P-C4'-P energy: -13.429 tors. eta vs tors. theta energy: -25.492 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: 5 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -293.459192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.459192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.772374 (E_RNA) where: Base-Base interactions energy: -198.513 where: short stacking energy: -83.740 Base-Backbone interact. energy: -0.000 local terms energy: -95.258768 where: bonds (distance) C4'-P energy: -18.744 bonds (distance) P-C4' energy: -15.246 flat angles C4'-P-C4' energy: -19.628 flat angles P-C4'-P energy: -13.925 tors. eta vs tors. theta energy: -27.715 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -290.577458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.577458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.686958 (E_RNA) where: Base-Base interactions energy: -202.032 where: short stacking energy: -90.397 Base-Backbone interact. energy: -0.005 local terms energy: -88.650117 where: bonds (distance) C4'-P energy: -17.509 bonds (distance) P-C4' energy: -16.816 flat angles C4'-P-C4' energy: -15.198 flat angles P-C4'-P energy: -12.857 tors. eta vs tors. theta energy: -26.271 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -283.762640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.762640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.948647 (E_RNA) where: Base-Base interactions energy: -199.180 where: short stacking energy: -86.489 Base-Backbone interact. energy: -0.090 local terms energy: -84.678025 where: bonds (distance) C4'-P energy: -15.021 bonds (distance) P-C4' energy: -16.282 flat angles C4'-P-C4' energy: -16.461 flat angles P-C4'-P energy: -13.302 tors. eta vs tors. theta energy: -23.612 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -284.004175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.004175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.124584 (E_RNA) where: Base-Base interactions energy: -194.934 where: short stacking energy: -79.735 Base-Backbone interact. energy: -0.002 local terms energy: -89.187876 where: bonds (distance) C4'-P energy: -17.566 bonds (distance) P-C4' energy: -16.576 flat angles C4'-P-C4' energy: -18.434 flat angles P-C4'-P energy: -11.030 tors. eta vs tors. theta energy: -25.581 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -279.302510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.302510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.739918 (E_RNA) where: Base-Base interactions energy: -189.388 where: short stacking energy: -89.505 Base-Backbone interact. energy: -0.081 local terms energy: -90.270680 where: bonds (distance) C4'-P energy: -19.045 bonds (distance) P-C4' energy: -13.238 flat angles C4'-P-C4' energy: -19.321 flat angles P-C4'-P energy: -12.921 tors. eta vs tors. theta energy: -25.747 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: 8, replica: 3 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -273.416581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.416581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.504962 (E_RNA) where: Base-Base interactions energy: -187.573 where: short stacking energy: -80.187 Base-Backbone interact. energy: -0.000 local terms energy: -85.931674 where: bonds (distance) C4'-P energy: -14.769 bonds (distance) P-C4' energy: -18.477 flat angles C4'-P-C4' energy: -16.191 flat angles P-C4'-P energy: -9.602 tors. eta vs tors. theta energy: -26.893 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -272.269468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.269468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.524695 (E_RNA) where: Base-Base interactions energy: -192.319 where: short stacking energy: -83.866 Base-Backbone interact. energy: -0.165 local terms energy: -80.041508 where: bonds (distance) C4'-P energy: -18.536 bonds (distance) P-C4' energy: -12.360 flat angles C4'-P-C4' energy: -17.629 flat angles P-C4'-P energy: -8.855 tors. eta vs tors. theta energy: -22.661 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -266.659439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.659439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.793469 (E_RNA) where: Base-Base interactions energy: -185.667 where: short stacking energy: -79.454 Base-Backbone interact. energy: -0.002 local terms energy: -81.124757 where: bonds (distance) C4'-P energy: -18.358 bonds (distance) P-C4' energy: -18.955 flat angles C4'-P-C4' energy: -13.317 flat angles P-C4'-P energy: -7.543 tors. eta vs tors. theta energy: -22.952 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: 1, replica: 10 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -298.999060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.999060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.092776 (E_RNA) where: Base-Base interactions energy: -204.445 where: short stacking energy: -91.887 Base-Backbone interact. energy: -0.002 local terms energy: -94.646008 where: bonds (distance) C4'-P energy: -17.794 bonds (distance) P-C4' energy: -19.136 flat angles C4'-P-C4' energy: -20.998 flat angles P-C4'-P energy: -10.500 tors. eta vs tors. theta energy: -26.217 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -297.279017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.279017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.409210 (E_RNA) where: Base-Base interactions energy: -207.524 where: short stacking energy: -91.658 Base-Backbone interact. energy: -0.001 local terms energy: -89.884526 where: bonds (distance) C4'-P energy: -14.123 bonds (distance) P-C4' energy: -18.281 flat angles C4'-P-C4' energy: -17.316 flat angles P-C4'-P energy: -16.111 tors. eta vs tors. theta energy: -24.054 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: 360 Temperature: 1.000000 Total energy: -294.098051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.098051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.098051 (E_RNA) where: Base-Base interactions energy: -199.385 where: short stacking energy: -88.943 Base-Backbone interact. energy: -0.002 local terms energy: -94.711229 where: bonds (distance) C4'-P energy: -17.868 bonds (distance) P-C4' energy: -17.405 flat angles C4'-P-C4' energy: -20.783 flat angles P-C4'-P energy: -11.472 tors. eta vs tors. theta energy: -27.183 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: 5 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -288.400902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.400902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.740104 (E_RNA) where: Base-Base interactions energy: -193.091 where: short stacking energy: -82.431 Base-Backbone interact. energy: -0.197 local terms energy: -95.451994 where: bonds (distance) C4'-P energy: -16.983 bonds (distance) P-C4' energy: -19.299 flat angles C4'-P-C4' energy: -17.084 flat angles P-C4'-P energy: -15.571 tors. eta vs tors. theta energy: -26.516 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: 360 Temperature: 1.100000 Total energy: -288.646898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.646898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.723573 (E_RNA) where: Base-Base interactions energy: -200.078 where: short stacking energy: -86.980 Base-Backbone interact. energy: -0.007 local terms energy: -88.638603 where: bonds (distance) C4'-P energy: -16.395 bonds (distance) P-C4' energy: -13.952 flat angles C4'-P-C4' energy: -18.144 flat angles P-C4'-P energy: -12.433 tors. eta vs tors. theta energy: -27.715 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: 6, replica: 2 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -284.649531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.649531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.820055 (E_RNA) where: Base-Base interactions energy: -204.051 where: short stacking energy: -91.329 Base-Backbone interact. energy: -0.042 local terms energy: -80.726464 where: bonds (distance) C4'-P energy: -19.931 bonds (distance) P-C4' energy: -10.764 flat angles C4'-P-C4' energy: -16.065 flat angles P-C4'-P energy: -4.497 tors. eta vs tors. theta energy: -29.470 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -276.029904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.029904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.673007 (E_RNA) where: Base-Base interactions energy: -186.995 where: short stacking energy: -79.824 Base-Backbone interact. energy: -0.580 local terms energy: -89.097376 where: bonds (distance) C4'-P energy: -17.570 bonds (distance) P-C4' energy: -17.994 flat angles C4'-P-C4' energy: -16.769 flat angles P-C4'-P energy: -12.289 tors. eta vs tors. theta energy: -24.475 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -272.808174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.808174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.912254 (E_RNA) where: Base-Base interactions energy: -189.832 where: short stacking energy: -83.446 Base-Backbone interact. energy: -0.506 local terms energy: -82.573967 where: bonds (distance) C4'-P energy: -13.100 bonds (distance) P-C4' energy: -19.833 flat angles C4'-P-C4' energy: -14.343 flat angles P-C4'-P energy: -6.872 tors. eta vs tors. theta energy: -28.426 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -256.931070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.931070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.958080 (E_RNA) where: Base-Base interactions energy: -187.860 where: short stacking energy: -84.283 Base-Backbone interact. energy: -0.010 local terms energy: -69.088153 where: bonds (distance) C4'-P energy: -7.635 bonds (distance) P-C4' energy: -15.276 flat angles C4'-P-C4' energy: -14.035 flat angles P-C4'-P energy: -10.660 tors. eta vs tors. theta energy: -21.482 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: 10, replica: 1 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -264.242316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.242316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.977727 (E_RNA) where: Base-Base interactions energy: -184.724 where: short stacking energy: -75.310 Base-Backbone interact. energy: -0.013 local terms energy: -80.240829 where: bonds (distance) C4'-P energy: -14.214 bonds (distance) P-C4' energy: -10.568 flat angles C4'-P-C4' energy: -18.632 flat angles P-C4'-P energy: -11.703 tors. eta vs tors. theta energy: -25.125 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -298.026332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.026332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.137702 (E_RNA) where: Base-Base interactions energy: -203.419 where: short stacking energy: -85.254 Base-Backbone interact. energy: -0.002 local terms energy: -94.716078 where: bonds (distance) C4'-P energy: -18.547 bonds (distance) P-C4' energy: -20.193 flat angles C4'-P-C4' energy: -18.714 flat angles P-C4'-P energy: -10.783 tors. eta vs tors. theta energy: -26.479 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -303.602725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.602725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.710469 (E_RNA) where: Base-Base interactions energy: -211.427 where: short stacking energy: -90.696 Base-Backbone interact. energy: -0.079 local terms energy: -92.204655 where: bonds (distance) C4'-P energy: -17.878 bonds (distance) P-C4' energy: -16.629 flat angles C4'-P-C4' energy: -18.771 flat angles P-C4'-P energy: -11.375 tors. eta vs tors. theta energy: -27.551 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: 6 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -291.433930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.433930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.776811 (E_RNA) where: Base-Base interactions energy: -197.959 where: short stacking energy: -85.029 Base-Backbone interact. energy: -0.067 local terms energy: -93.751160 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -18.996 flat angles C4'-P-C4' energy: -17.878 flat angles P-C4'-P energy: -12.389 tors. eta vs tors. theta energy: -24.842 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: 4 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -291.970467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.970467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.025933 (E_RNA) where: Base-Base interactions energy: -203.356 where: short stacking energy: -82.574 Base-Backbone interact. energy: -0.001 local terms energy: -88.669580 where: bonds (distance) C4'-P energy: -17.817 bonds (distance) P-C4' energy: -16.061 flat angles C4'-P-C4' energy: -18.074 flat angles P-C4'-P energy: -10.823 tors. eta vs tors. theta energy: -25.894 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: 5 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -283.947392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.947392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.136935 (E_RNA) where: Base-Base interactions energy: -198.684 where: short stacking energy: -82.834 Base-Backbone interact. energy: -0.001 local terms energy: -85.451932 where: bonds (distance) C4'-P energy: -15.016 bonds (distance) P-C4' energy: -15.956 flat angles C4'-P-C4' energy: -19.342 flat angles P-C4'-P energy: -11.153 tors. eta vs tors. theta energy: -23.985 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -283.638940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.638940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.759210 (E_RNA) where: Base-Base interactions energy: -197.426 where: short stacking energy: -77.282 Base-Backbone interact. energy: -0.004 local terms energy: -86.329324 where: bonds (distance) C4'-P energy: -16.731 bonds (distance) P-C4' energy: -16.337 flat angles C4'-P-C4' energy: -19.810 flat angles P-C4'-P energy: -8.759 tors. eta vs tors. theta energy: -24.693 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -280.481213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.481213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.758384 (E_RNA) where: Base-Base interactions energy: -198.918 where: short stacking energy: -85.221 Base-Backbone interact. energy: -0.002 local terms energy: -81.838640 where: bonds (distance) C4'-P energy: -13.820 bonds (distance) P-C4' energy: -16.342 flat angles C4'-P-C4' energy: -17.012 flat angles P-C4'-P energy: -8.697 tors. eta vs tors. theta energy: -25.968 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -278.307459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.307459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.307459 (E_RNA) where: Base-Base interactions energy: -194.224 where: short stacking energy: -77.370 Base-Backbone interact. energy: -0.002 local terms energy: -84.080939 where: bonds (distance) C4'-P energy: -14.934 bonds (distance) P-C4' energy: -15.303 flat angles C4'-P-C4' energy: -18.268 flat angles P-C4'-P energy: -10.996 tors. eta vs tors. theta energy: -24.581 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: 8 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -256.297710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.297710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.690395 (E_RNA) where: Base-Base interactions energy: -173.014 where: short stacking energy: -67.489 Base-Backbone interact. energy: -0.166 local terms energy: -83.511067 where: bonds (distance) C4'-P energy: -18.858 bonds (distance) P-C4' energy: -11.330 flat angles C4'-P-C4' energy: -16.899 flat angles P-C4'-P energy: -12.857 tors. eta vs tors. theta energy: -23.566 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -267.995627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.995627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.225384 (E_RNA) where: Base-Base interactions energy: -190.762 where: short stacking energy: -83.263 Base-Backbone interact. energy: 1.346 local terms energy: -78.809821 where: bonds (distance) C4'-P energy: -13.244 bonds (distance) P-C4' energy: -15.923 flat angles C4'-P-C4' energy: -14.916 flat angles P-C4'-P energy: -9.011 tors. eta vs tors. theta energy: -25.716 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: 1, replica: 10 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -298.652034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.652034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.110085 (E_RNA) where: Base-Base interactions energy: -203.776 where: short stacking energy: -88.510 Base-Backbone interact. energy: -0.241 local terms energy: -95.093522 where: bonds (distance) C4'-P energy: -17.173 bonds (distance) P-C4' energy: -20.385 flat angles C4'-P-C4' energy: -16.386 flat angles P-C4'-P energy: -13.303 tors. eta vs tors. theta energy: -27.848 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: 9 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -295.756613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.756613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.807238 (E_RNA) where: Base-Base interactions energy: -200.917 where: short stacking energy: -85.035 Base-Backbone interact. energy: -0.675 local terms energy: -94.214965 where: bonds (distance) C4'-P energy: -17.773 bonds (distance) P-C4' energy: -16.535 flat angles C4'-P-C4' energy: -22.606 flat angles P-C4'-P energy: -10.053 tors. eta vs tors. theta energy: -27.248 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -298.329021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.329021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.410264 (E_RNA) where: Base-Base interactions energy: -204.797 where: short stacking energy: -84.614 Base-Backbone interact. energy: -0.283 local terms energy: -93.330166 where: bonds (distance) C4'-P energy: -19.898 bonds (distance) P-C4' energy: -19.986 flat angles C4'-P-C4' energy: -17.787 flat angles P-C4'-P energy: -8.813 tors. eta vs tors. theta energy: -26.847 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -288.414494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.414494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.446745 (E_RNA) where: Base-Base interactions energy: -197.252 where: short stacking energy: -84.402 Base-Backbone interact. energy: -0.003 local terms energy: -91.191006 where: bonds (distance) C4'-P energy: -20.673 bonds (distance) P-C4' energy: -15.470 flat angles C4'-P-C4' energy: -19.274 flat angles P-C4'-P energy: -11.463 tors. eta vs tors. theta energy: -24.312 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: 5, replica: 5 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -288.325423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.325423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.572641 (E_RNA) where: Base-Base interactions energy: -198.337 where: short stacking energy: -85.988 Base-Backbone interact. energy: -0.013 local terms energy: -90.222880 where: bonds (distance) C4'-P energy: -17.957 bonds (distance) P-C4' energy: -11.727 flat angles C4'-P-C4' energy: -17.970 flat angles P-C4'-P energy: -13.385 tors. eta vs tors. theta energy: -29.184 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -286.450971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.450971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.527907 (E_RNA) where: Base-Base interactions energy: -201.672 where: short stacking energy: -92.880 Base-Backbone interact. energy: -0.357 local terms energy: -84.499409 where: bonds (distance) C4'-P energy: -13.353 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -18.930 flat angles P-C4'-P energy: -7.879 tors. eta vs tors. theta energy: -26.765 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -278.914621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.914621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.994797 (E_RNA) where: Base-Base interactions energy: -192.496 where: short stacking energy: -84.608 Base-Backbone interact. energy: -0.001 local terms energy: -86.497680 where: bonds (distance) C4'-P energy: -17.078 bonds (distance) P-C4' energy: -16.980 flat angles C4'-P-C4' energy: -14.809 flat angles P-C4'-P energy: -14.516 tors. eta vs tors. theta energy: -23.114 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -271.786709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.786709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.031053 (E_RNA) where: Base-Base interactions energy: -188.069 where: short stacking energy: -80.225 Base-Backbone interact. energy: -0.107 local terms energy: -83.855429 where: bonds (distance) C4'-P energy: -11.896 bonds (distance) P-C4' energy: -16.171 flat angles C4'-P-C4' energy: -20.861 flat angles P-C4'-P energy: -10.145 tors. eta vs tors. theta energy: -24.781 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -266.368436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.368436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.927946 (E_RNA) where: Base-Base interactions energy: -187.049 where: short stacking energy: -77.903 Base-Backbone interact. energy: -0.415 local terms energy: -79.464158 where: bonds (distance) C4'-P energy: -20.358 bonds (distance) P-C4' energy: -13.546 flat angles C4'-P-C4' energy: -14.775 flat angles P-C4'-P energy: -5.126 tors. eta vs tors. theta energy: -25.660 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -267.907704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.907704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.046612 (E_RNA) where: Base-Base interactions energy: -181.936 where: short stacking energy: -68.680 Base-Backbone interact. energy: -0.471 local terms energy: -85.639362 where: bonds (distance) C4'-P energy: -16.661 bonds (distance) P-C4' energy: -16.328 flat angles C4'-P-C4' energy: -15.688 flat angles P-C4'-P energy: -14.079 tors. eta vs tors. theta energy: -22.883 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: 1, replica: 10 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -303.212779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.212779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.387194 (E_RNA) where: Base-Base interactions energy: -209.476 where: short stacking energy: -88.173 Base-Backbone interact. energy: -0.180 local terms energy: -93.730949 where: bonds (distance) C4'-P energy: -16.238 bonds (distance) P-C4' energy: -16.548 flat angles C4'-P-C4' energy: -19.926 flat angles P-C4'-P energy: -12.525 tors. eta vs tors. theta energy: -28.494 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -298.812388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.812388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.833043 (E_RNA) where: Base-Base interactions energy: -206.673 where: short stacking energy: -87.766 Base-Backbone interact. energy: -0.117 local terms energy: -92.043218 where: bonds (distance) C4'-P energy: -17.215 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -17.969 flat angles P-C4'-P energy: -8.276 tors. eta vs tors. theta energy: -27.283 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -294.626753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.626753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.630736 (E_RNA) where: Base-Base interactions energy: -200.812 where: short stacking energy: -85.464 Base-Backbone interact. energy: -0.105 local terms energy: -93.713490 where: bonds (distance) C4'-P energy: -17.677 bonds (distance) P-C4' energy: -20.296 flat angles C4'-P-C4' energy: -19.704 flat angles P-C4'-P energy: -9.907 tors. eta vs tors. theta energy: -26.130 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -292.732244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.732244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.859654 (E_RNA) where: Base-Base interactions energy: -201.192 where: short stacking energy: -86.333 Base-Backbone interact. energy: -0.220 local terms energy: -91.447455 where: bonds (distance) C4'-P energy: -15.961 bonds (distance) P-C4' energy: -18.434 flat angles C4'-P-C4' energy: -20.508 flat angles P-C4'-P energy: -9.449 tors. eta vs tors. theta energy: -27.096 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: 6 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -278.855999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.855999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.978977 (E_RNA) where: Base-Base interactions energy: -188.084 where: short stacking energy: -80.867 Base-Backbone interact. energy: -0.089 local terms energy: -90.806445 where: bonds (distance) C4'-P energy: -17.139 bonds (distance) P-C4' energy: -15.989 flat angles C4'-P-C4' energy: -19.944 flat angles P-C4'-P energy: -12.109 tors. eta vs tors. theta energy: -25.625 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: 2 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -285.451789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.451789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.465940 (E_RNA) where: Base-Base interactions energy: -204.286 where: short stacking energy: -90.627 Base-Backbone interact. energy: -0.105 local terms energy: -81.074770 where: bonds (distance) C4'-P energy: -14.110 bonds (distance) P-C4' energy: -13.946 flat angles C4'-P-C4' energy: -19.475 flat angles P-C4'-P energy: -7.375 tors. eta vs tors. theta energy: -26.168 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -274.787879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.787879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.009702 (E_RNA) where: Base-Base interactions energy: -194.839 where: short stacking energy: -82.124 Base-Backbone interact. energy: -0.029 local terms energy: -80.142008 where: bonds (distance) C4'-P energy: -13.968 bonds (distance) P-C4' energy: -12.515 flat angles C4'-P-C4' energy: -18.606 flat angles P-C4'-P energy: -12.537 tors. eta vs tors. theta energy: -22.516 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -275.034430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.034430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.116228 (E_RNA) where: Base-Base interactions energy: -198.896 where: short stacking energy: -88.255 Base-Backbone interact. energy: -0.293 local terms energy: -75.926752 where: bonds (distance) C4'-P energy: -10.322 bonds (distance) P-C4' energy: -12.941 flat angles C4'-P-C4' energy: -14.871 flat angles P-C4'-P energy: -14.011 tors. eta vs tors. theta energy: -23.782 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: 9, replica: 7 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -265.327364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.327364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.340378 (E_RNA) where: Base-Base interactions energy: -184.563 where: short stacking energy: -74.573 Base-Backbone interact. energy: -0.004 local terms energy: -80.773494 where: bonds (distance) C4'-P energy: -12.141 bonds (distance) P-C4' energy: -20.109 flat angles C4'-P-C4' energy: -11.792 flat angles P-C4'-P energy: -11.610 tors. eta vs tors. theta energy: -25.122 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: 10, replica: 8 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -262.262898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.262898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.389889 (E_RNA) where: Base-Base interactions energy: -179.254 where: short stacking energy: -77.302 Base-Backbone interact. energy: -0.002 local terms energy: -83.133488 where: bonds (distance) C4'-P energy: -14.872 bonds (distance) P-C4' energy: -19.246 flat angles C4'-P-C4' energy: -15.130 flat angles P-C4'-P energy: -9.281 tors. eta vs tors. theta energy: -24.605 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: 1, replica: 9 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -304.879651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.879651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.056166 (E_RNA) where: Base-Base interactions energy: -206.627 where: short stacking energy: -87.667 Base-Backbone interact. energy: -0.004 local terms energy: -98.425660 where: bonds (distance) C4'-P energy: -17.860 bonds (distance) P-C4' energy: -19.617 flat angles C4'-P-C4' energy: -19.053 flat angles P-C4'-P energy: -14.776 tors. eta vs tors. theta energy: -27.120 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: 364 Temperature: 0.950000 Total energy: -298.434800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.434800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.768018 (E_RNA) where: Base-Base interactions energy: -207.340 where: short stacking energy: -89.165 Base-Backbone interact. energy: -0.016 local terms energy: -91.411906 where: bonds (distance) C4'-P energy: -18.836 bonds (distance) P-C4' energy: -15.431 flat angles C4'-P-C4' energy: -20.135 flat angles P-C4'-P energy: -12.080 tors. eta vs tors. theta energy: -24.930 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: 5 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -296.764085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.764085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.134862 (E_RNA) where: Base-Base interactions energy: -202.136 where: short stacking energy: -89.563 Base-Backbone interact. energy: 0.246 local terms energy: -95.244756 where: bonds (distance) C4'-P energy: -14.122 bonds (distance) P-C4' energy: -17.116 flat angles C4'-P-C4' energy: -21.065 flat angles P-C4'-P energy: -15.190 tors. eta vs tors. theta energy: -27.751 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -287.482090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.482090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.917199 (E_RNA) where: Base-Base interactions energy: -193.989 where: short stacking energy: -82.380 Base-Backbone interact. energy: -0.000 local terms energy: -93.927558 where: bonds (distance) C4'-P energy: -17.232 bonds (distance) P-C4' energy: -20.757 flat angles C4'-P-C4' energy: -16.365 flat angles P-C4'-P energy: -12.700 tors. eta vs tors. theta energy: -26.874 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: 5, replica: 6 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -290.536420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.536420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.773953 (E_RNA) where: Base-Base interactions energy: -198.029 where: short stacking energy: -87.192 Base-Backbone interact. energy: -0.002 local terms energy: -92.742883 where: bonds (distance) C4'-P energy: -13.579 bonds (distance) P-C4' energy: -16.422 flat angles C4'-P-C4' energy: -21.776 flat angles P-C4'-P energy: -15.957 tors. eta vs tors. theta energy: -25.008 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -282.264321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.264321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.546735 (E_RNA) where: Base-Base interactions energy: -197.347 where: short stacking energy: -84.615 Base-Backbone interact. energy: -0.003 local terms energy: -85.196873 where: bonds (distance) C4'-P energy: -14.926 bonds (distance) P-C4' energy: -15.097 flat angles C4'-P-C4' energy: -18.018 flat angles P-C4'-P energy: -12.775 tors. eta vs tors. theta energy: -24.381 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -280.601773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.601773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.977805 (E_RNA) where: Base-Base interactions energy: -196.256 where: short stacking energy: -85.913 Base-Backbone interact. energy: -0.001 local terms energy: -84.721131 where: bonds (distance) C4'-P energy: -17.889 bonds (distance) P-C4' energy: -11.943 flat angles C4'-P-C4' energy: -16.004 flat angles P-C4'-P energy: -12.030 tors. eta vs tors. theta energy: -26.855 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -271.558633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.558633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.712634 (E_RNA) where: Base-Base interactions energy: -184.392 where: short stacking energy: -80.027 Base-Backbone interact. energy: -0.406 local terms energy: -86.915273 where: bonds (distance) C4'-P energy: -16.678 bonds (distance) P-C4' energy: -17.473 flat angles C4'-P-C4' energy: -16.380 flat angles P-C4'-P energy: -11.430 tors. eta vs tors. theta energy: -24.954 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: 7 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -271.405621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.405621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.542820 (E_RNA) where: Base-Base interactions energy: -190.651 where: short stacking energy: -79.821 Base-Backbone interact. energy: -0.006 local terms energy: -80.885691 where: bonds (distance) C4'-P energy: -12.007 bonds (distance) P-C4' energy: -16.977 flat angles C4'-P-C4' energy: -17.821 flat angles P-C4'-P energy: -9.643 tors. eta vs tors. theta energy: -24.437 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: 10, replica: 8 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -265.209868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.209868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.651097 (E_RNA) where: Base-Base interactions energy: -188.620 where: short stacking energy: -81.925 Base-Backbone interact. energy: -0.011 local terms energy: -77.020096 where: bonds (distance) C4'-P energy: -11.025 bonds (distance) P-C4' energy: -15.066 flat angles C4'-P-C4' energy: -15.196 flat angles P-C4'-P energy: -12.117 tors. eta vs tors. theta energy: -23.617 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -299.228759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.228759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.393479 (E_RNA) where: Base-Base interactions energy: -202.753 where: short stacking energy: -84.323 Base-Backbone interact. energy: -0.659 local terms energy: -95.980678 where: bonds (distance) C4'-P energy: -17.429 bonds (distance) P-C4' energy: -18.136 flat angles C4'-P-C4' energy: -21.266 flat angles P-C4'-P energy: -13.991 tors. eta vs tors. theta energy: -25.159 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: 5 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -305.686438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.686438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.889497 (E_RNA) where: Base-Base interactions energy: -209.358 where: short stacking energy: -89.639 Base-Backbone interact. energy: -0.001 local terms energy: -96.529660 where: bonds (distance) C4'-P energy: -18.756 bonds (distance) P-C4' energy: -19.799 flat angles C4'-P-C4' energy: -20.575 flat angles P-C4'-P energy: -11.006 tors. eta vs tors. theta energy: -26.393 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -291.798949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.798949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.818096 (E_RNA) where: Base-Base interactions energy: -195.076 where: short stacking energy: -81.333 Base-Backbone interact. energy: -0.002 local terms energy: -96.740326 where: bonds (distance) C4'-P energy: -17.136 bonds (distance) P-C4' energy: -17.742 flat angles C4'-P-C4' energy: -19.974 flat angles P-C4'-P energy: -13.204 tors. eta vs tors. theta energy: -28.684 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -298.326561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.326561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.330859 (E_RNA) where: Base-Base interactions energy: -207.117 where: short stacking energy: -88.680 Base-Backbone interact. energy: -0.047 local terms energy: -91.167378 where: bonds (distance) C4'-P energy: -17.955 bonds (distance) P-C4' energy: -16.446 flat angles C4'-P-C4' energy: -17.127 flat angles P-C4'-P energy: -11.619 tors. eta vs tors. theta energy: -28.021 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -288.906600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.906600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.388703 (E_RNA) where: Base-Base interactions energy: -193.150 where: short stacking energy: -83.885 Base-Backbone interact. energy: -0.003 local terms energy: -96.236378 where: bonds (distance) C4'-P energy: -20.129 bonds (distance) P-C4' energy: -18.791 flat angles C4'-P-C4' energy: -20.389 flat angles P-C4'-P energy: -10.834 tors. eta vs tors. theta energy: -26.093 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -283.972153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.972153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.022167 (E_RNA) where: Base-Base interactions energy: -195.360 where: short stacking energy: -81.119 Base-Backbone interact. energy: 0.738 local terms energy: -89.400523 where: bonds (distance) C4'-P energy: -16.987 bonds (distance) P-C4' energy: -14.492 flat angles C4'-P-C4' energy: -19.477 flat angles P-C4'-P energy: -14.423 tors. eta vs tors. theta energy: -24.022 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -262.714002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.714002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.809833 (E_RNA) where: Base-Base interactions energy: -179.150 where: short stacking energy: -73.385 Base-Backbone interact. energy: -0.097 local terms energy: -83.562283 where: bonds (distance) C4'-P energy: -18.304 bonds (distance) P-C4' energy: -13.243 flat angles C4'-P-C4' energy: -17.090 flat angles P-C4'-P energy: -12.324 tors. eta vs tors. theta energy: -22.601 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: 8, replica: 7 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -275.830217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.830217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.916897 (E_RNA) where: Base-Base interactions energy: -191.119 where: short stacking energy: -76.309 Base-Backbone interact. energy: -0.549 local terms energy: -84.248741 where: bonds (distance) C4'-P energy: -19.319 bonds (distance) P-C4' energy: -14.456 flat angles C4'-P-C4' energy: -13.630 flat angles P-C4'-P energy: -10.664 tors. eta vs tors. theta energy: -26.181 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: 9, replica: 3 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -274.599595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.599595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.867195 (E_RNA) where: Base-Base interactions energy: -184.871 where: short stacking energy: -80.130 Base-Backbone interact. energy: -0.042 local terms energy: -89.954741 where: bonds (distance) C4'-P energy: -17.312 bonds (distance) P-C4' energy: -16.366 flat angles C4'-P-C4' energy: -15.782 flat angles P-C4'-P energy: -12.830 tors. eta vs tors. theta energy: -27.664 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -254.685136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.685136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.874442 (E_RNA) where: Base-Base interactions energy: -179.834 where: short stacking energy: -76.002 Base-Backbone interact. energy: -0.018 local terms energy: -76.022128 where: bonds (distance) C4'-P energy: -12.487 bonds (distance) P-C4' energy: -11.671 flat angles C4'-P-C4' energy: -18.845 flat angles P-C4'-P energy: -10.598 tors. eta vs tors. theta energy: -22.422 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: 1, replica: 5 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -300.021874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.021874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.513569 (E_RNA) where: Base-Base interactions energy: -206.880 where: short stacking energy: -89.033 Base-Backbone interact. energy: -0.032 local terms energy: -93.602036 where: bonds (distance) C4'-P energy: -17.543 bonds (distance) P-C4' energy: -18.963 flat angles C4'-P-C4' energy: -20.196 flat angles P-C4'-P energy: -12.421 tors. eta vs tors. theta energy: -24.479 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -295.864883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.864883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.076962 (E_RNA) where: Base-Base interactions energy: -202.680 where: short stacking energy: -85.521 Base-Backbone interact. energy: -0.096 local terms energy: -93.300840 where: bonds (distance) C4'-P energy: -16.723 bonds (distance) P-C4' energy: -17.881 flat angles C4'-P-C4' energy: -18.560 flat angles P-C4'-P energy: -13.721 tors. eta vs tors. theta energy: -26.416 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -297.715017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.715017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.760588 (E_RNA) where: Base-Base interactions energy: -199.195 where: short stacking energy: -86.941 Base-Backbone interact. energy: -0.253 local terms energy: -98.312145 where: bonds (distance) C4'-P energy: -19.415 bonds (distance) P-C4' energy: -20.545 flat angles C4'-P-C4' energy: -16.783 flat angles P-C4'-P energy: -15.018 tors. eta vs tors. theta energy: -26.552 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -294.599777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.599777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.781919 (E_RNA) where: Base-Base interactions energy: -204.650 where: short stacking energy: -80.653 Base-Backbone interact. energy: -0.581 local terms energy: -89.551488 where: bonds (distance) C4'-P energy: -16.461 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -19.277 flat angles P-C4'-P energy: -7.561 tors. eta vs tors. theta energy: -26.563 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -281.919954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.919954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.262849 (E_RNA) where: Base-Base interactions energy: -193.679 where: short stacking energy: -88.645 Base-Backbone interact. energy: -0.092 local terms energy: -88.492126 where: bonds (distance) C4'-P energy: -17.612 bonds (distance) P-C4' energy: -13.854 flat angles C4'-P-C4' energy: -18.857 flat angles P-C4'-P energy: -8.709 tors. eta vs tors. theta energy: -29.460 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -287.763583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.763583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.918437 (E_RNA) where: Base-Base interactions energy: -201.259 where: short stacking energy: -89.698 Base-Backbone interact. energy: 1.138 local terms energy: -87.797533 where: bonds (distance) C4'-P energy: -15.277 bonds (distance) P-C4' energy: -16.313 flat angles C4'-P-C4' energy: -19.003 flat angles P-C4'-P energy: -10.864 tors. eta vs tors. theta energy: -26.340 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: 7 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -276.477704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.477704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.763784 (E_RNA) where: Base-Base interactions energy: -190.172 where: short stacking energy: -77.642 Base-Backbone interact. energy: -0.788 local terms energy: -85.803468 where: bonds (distance) C4'-P energy: -15.695 bonds (distance) P-C4' energy: -20.145 flat angles C4'-P-C4' energy: -11.218 flat angles P-C4'-P energy: -13.482 tors. eta vs tors. theta energy: -25.263 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -276.920732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.920732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.232848 (E_RNA) where: Base-Base interactions energy: -189.433 where: short stacking energy: -81.453 Base-Backbone interact. energy: -0.126 local terms energy: -87.673197 where: bonds (distance) C4'-P energy: -16.350 bonds (distance) P-C4' energy: -19.023 flat angles C4'-P-C4' energy: -17.204 flat angles P-C4'-P energy: -13.091 tors. eta vs tors. theta energy: -22.006 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: 3 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -266.594145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.594145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.657129 (E_RNA) where: Base-Base interactions energy: -183.591 where: short stacking energy: -80.348 Base-Backbone interact. energy: -0.006 local terms energy: -83.059384 where: bonds (distance) C4'-P energy: -17.075 bonds (distance) P-C4' energy: -13.997 flat angles C4'-P-C4' energy: -15.831 flat angles P-C4'-P energy: -12.579 tors. eta vs tors. theta energy: -23.578 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: 10, replica: 8 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -259.244608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.244608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.625902 (E_RNA) where: Base-Base interactions energy: -176.653 where: short stacking energy: -67.855 Base-Backbone interact. energy: -0.120 local terms energy: -82.853514 where: bonds (distance) C4'-P energy: -16.874 bonds (distance) P-C4' energy: -13.186 flat angles C4'-P-C4' energy: -15.650 flat angles P-C4'-P energy: -12.463 tors. eta vs tors. theta energy: -24.681 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -300.201870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.201870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.201870 (E_RNA) where: Base-Base interactions energy: -203.713 where: short stacking energy: -86.242 Base-Backbone interact. energy: -0.001 local terms energy: -96.487729 where: bonds (distance) C4'-P energy: -20.307 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -19.553 flat angles P-C4'-P energy: -10.031 tors. eta vs tors. theta energy: -25.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -298.942586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.942586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.962773 (E_RNA) where: Base-Base interactions energy: -207.424 where: short stacking energy: -90.924 Base-Backbone interact. energy: -0.056 local terms energy: -91.483080 where: bonds (distance) C4'-P energy: -17.630 bonds (distance) P-C4' energy: -15.885 flat angles C4'-P-C4' energy: -21.371 flat angles P-C4'-P energy: -9.000 tors. eta vs tors. theta energy: -27.597 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -292.147546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.147546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.399909 (E_RNA) where: Base-Base interactions energy: -202.653 where: short stacking energy: -89.675 Base-Backbone interact. energy: -0.101 local terms energy: -89.645756 where: bonds (distance) C4'-P energy: -13.910 bonds (distance) P-C4' energy: -15.529 flat angles C4'-P-C4' energy: -19.525 flat angles P-C4'-P energy: -13.109 tors. eta vs tors. theta energy: -27.572 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -295.657694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.657694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.825149 (E_RNA) where: Base-Base interactions energy: -206.357 where: short stacking energy: -87.386 Base-Backbone interact. energy: -0.428 local terms energy: -89.040236 where: bonds (distance) C4'-P energy: -12.808 bonds (distance) P-C4' energy: -18.790 flat angles C4'-P-C4' energy: -19.539 flat angles P-C4'-P energy: -9.499 tors. eta vs tors. theta energy: -28.404 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -292.294798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.294798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.498832 (E_RNA) where: Base-Base interactions energy: -200.012 where: short stacking energy: -84.735 Base-Backbone interact. energy: -0.007 local terms energy: -92.480352 where: bonds (distance) C4'-P energy: -16.540 bonds (distance) P-C4' energy: -14.780 flat angles C4'-P-C4' energy: -20.963 flat angles P-C4'-P energy: -12.363 tors. eta vs tors. theta energy: -27.836 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: 4 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -272.030258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.030258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.043235 (E_RNA) where: Base-Base interactions energy: -192.976 where: short stacking energy: -80.865 Base-Backbone interact. energy: -0.127 local terms energy: -78.941019 where: bonds (distance) C4'-P energy: -18.955 bonds (distance) P-C4' energy: -7.282 flat angles C4'-P-C4' energy: -20.199 flat angles P-C4'-P energy: -9.899 tors. eta vs tors. theta energy: -22.607 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -273.935937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.935937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.209504 (E_RNA) where: Base-Base interactions energy: -193.707 where: short stacking energy: -80.842 Base-Backbone interact. energy: -0.001 local terms energy: -80.502271 where: bonds (distance) C4'-P energy: -9.536 bonds (distance) P-C4' energy: -16.412 flat angles C4'-P-C4' energy: -16.659 flat angles P-C4'-P energy: -13.911 tors. eta vs tors. theta energy: -23.985 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: 3 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -272.921153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.921153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.285149 (E_RNA) where: Base-Base interactions energy: -193.936 where: short stacking energy: -85.107 Base-Backbone interact. energy: -0.627 local terms energy: -78.722523 where: bonds (distance) C4'-P energy: -12.786 bonds (distance) P-C4' energy: -16.478 flat angles C4'-P-C4' energy: -13.796 flat angles P-C4'-P energy: -12.599 tors. eta vs tors. theta energy: -23.064 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -260.821757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.821757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.105691 (E_RNA) where: Base-Base interactions energy: -183.637 where: short stacking energy: -78.073 Base-Backbone interact. energy: -0.004 local terms energy: -77.464543 where: bonds (distance) C4'-P energy: -17.318 bonds (distance) P-C4' energy: -12.272 flat angles C4'-P-C4' energy: -17.416 flat angles P-C4'-P energy: -7.807 tors. eta vs tors. theta energy: -22.652 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -266.826068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.826068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.826068 (E_RNA) where: Base-Base interactions energy: -184.124 where: short stacking energy: -74.436 Base-Backbone interact. energy: -0.109 local terms energy: -82.593066 where: bonds (distance) C4'-P energy: -13.179 bonds (distance) P-C4' energy: -17.308 flat angles C4'-P-C4' energy: -19.872 flat angles P-C4'-P energy: -7.773 tors. eta vs tors. theta energy: -24.460 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: 1, replica: 9 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -298.355751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.355751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.464673 (E_RNA) where: Base-Base interactions energy: -202.345 where: short stacking energy: -85.425 Base-Backbone interact. energy: -0.048 local terms energy: -96.071984 where: bonds (distance) C4'-P energy: -19.537 bonds (distance) P-C4' energy: -20.355 flat angles C4'-P-C4' energy: -18.672 flat angles P-C4'-P energy: -12.169 tors. eta vs tors. theta energy: -25.339 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: 5 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -304.191079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.191079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.275188 (E_RNA) where: Base-Base interactions energy: -203.517 where: short stacking energy: -84.406 Base-Backbone interact. energy: -0.111 local terms energy: -100.647699 where: bonds (distance) C4'-P energy: -20.200 bonds (distance) P-C4' energy: -18.477 flat angles C4'-P-C4' energy: -19.014 flat angles P-C4'-P energy: -15.848 tors. eta vs tors. theta energy: -27.108 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -299.432047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.432047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.601999 (E_RNA) where: Base-Base interactions energy: -200.536 where: short stacking energy: -84.139 Base-Backbone interact. energy: -0.015 local terms energy: -99.050736 where: bonds (distance) C4'-P energy: -18.900 bonds (distance) P-C4' energy: -20.800 flat angles C4'-P-C4' energy: -21.456 flat angles P-C4'-P energy: -12.127 tors. eta vs tors. theta energy: -25.768 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: 6 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -290.548165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.548165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.627806 (E_RNA) where: Base-Base interactions energy: -202.040 where: short stacking energy: -90.285 Base-Backbone interact. energy: -0.192 local terms energy: -88.395445 where: bonds (distance) C4'-P energy: -16.117 bonds (distance) P-C4' energy: -15.162 flat angles C4'-P-C4' energy: -16.986 flat angles P-C4'-P energy: -11.336 tors. eta vs tors. theta energy: -28.794 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: 4 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -278.423445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.423445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.686227 (E_RNA) where: Base-Base interactions energy: -193.976 where: short stacking energy: -81.118 Base-Backbone interact. energy: -0.115 local terms energy: -84.595339 where: bonds (distance) C4'-P energy: -18.511 bonds (distance) P-C4' energy: -16.395 flat angles C4'-P-C4' energy: -12.096 flat angles P-C4'-P energy: -9.804 tors. eta vs tors. theta energy: -27.790 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: 1 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -276.451252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.451252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.569289 (E_RNA) where: Base-Base interactions energy: -188.755 where: short stacking energy: -77.119 Base-Backbone interact. energy: -0.097 local terms energy: -87.717482 where: bonds (distance) C4'-P energy: -17.591 bonds (distance) P-C4' energy: -17.036 flat angles C4'-P-C4' energy: -17.230 flat angles P-C4'-P energy: -10.712 tors. eta vs tors. theta energy: -25.148 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -275.633508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.633508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.765298 (E_RNA) where: Base-Base interactions energy: -185.718 where: short stacking energy: -77.231 Base-Backbone interact. energy: -0.099 local terms energy: -89.948259 where: bonds (distance) C4'-P energy: -16.498 bonds (distance) P-C4' energy: -19.499 flat angles C4'-P-C4' energy: -18.582 flat angles P-C4'-P energy: -12.887 tors. eta vs tors. theta energy: -22.483 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -275.510694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.510694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.716741 (E_RNA) where: Base-Base interactions energy: -182.448 where: short stacking energy: -73.479 Base-Backbone interact. energy: -0.042 local terms energy: -93.227206 where: bonds (distance) C4'-P energy: -14.760 bonds (distance) P-C4' energy: -18.152 flat angles C4'-P-C4' energy: -19.347 flat angles P-C4'-P energy: -15.002 tors. eta vs tors. theta energy: -25.967 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -266.670162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.670162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.809779 (E_RNA) where: Base-Base interactions energy: -187.119 where: short stacking energy: -77.765 Base-Backbone interact. energy: -0.057 local terms energy: -79.633963 where: bonds (distance) C4'-P energy: -14.907 bonds (distance) P-C4' energy: -16.272 flat angles C4'-P-C4' energy: -14.119 flat angles P-C4'-P energy: -10.551 tors. eta vs tors. theta energy: -23.786 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -260.764392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.764392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.995942 (E_RNA) where: Base-Base interactions energy: -177.812 where: short stacking energy: -74.458 Base-Backbone interact. energy: -0.001 local terms energy: -83.183091 where: bonds (distance) C4'-P energy: -12.806 bonds (distance) P-C4' energy: -14.282 flat angles C4'-P-C4' energy: -15.439 flat angles P-C4'-P energy: -14.828 tors. eta vs tors. theta energy: -25.827 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: 1, replica: 9 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -305.073017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.073017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.112623 (E_RNA) where: Base-Base interactions energy: -208.204 where: short stacking energy: -89.488 Base-Backbone interact. energy: -0.388 local terms energy: -96.520798 where: bonds (distance) C4'-P energy: -17.795 bonds (distance) P-C4' energy: -19.056 flat angles C4'-P-C4' energy: -19.231 flat angles P-C4'-P energy: -13.462 tors. eta vs tors. theta energy: -26.977 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -298.551902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.551902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.643503 (E_RNA) where: Base-Base interactions energy: -204.352 where: short stacking energy: -87.544 Base-Backbone interact. energy: -0.008 local terms energy: -94.283551 where: bonds (distance) C4'-P energy: -17.054 bonds (distance) P-C4' energy: -20.158 flat angles C4'-P-C4' energy: -19.325 flat angles P-C4'-P energy: -12.199 tors. eta vs tors. theta energy: -25.548 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -295.849841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.849841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.853582 (E_RNA) where: Base-Base interactions energy: -208.417 where: short stacking energy: -83.118 Base-Backbone interact. energy: -0.354 local terms energy: -87.082777 where: bonds (distance) C4'-P energy: -14.336 bonds (distance) P-C4' energy: -18.625 flat angles C4'-P-C4' energy: -17.312 flat angles P-C4'-P energy: -9.702 tors. eta vs tors. theta energy: -27.108 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -291.895503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.895503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.972446 (E_RNA) where: Base-Base interactions energy: -197.575 where: short stacking energy: -83.555 Base-Backbone interact. energy: -0.186 local terms energy: -94.211074 where: bonds (distance) C4'-P energy: -19.188 bonds (distance) P-C4' energy: -19.707 flat angles C4'-P-C4' energy: -14.276 flat angles P-C4'-P energy: -15.144 tors. eta vs tors. theta energy: -25.896 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: 4 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -288.895320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.895320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.011671 (E_RNA) where: Base-Base interactions energy: -197.469 where: short stacking energy: -85.267 Base-Backbone interact. energy: -0.000 local terms energy: -91.542304 where: bonds (distance) C4'-P energy: -20.066 bonds (distance) P-C4' energy: -17.892 flat angles C4'-P-C4' energy: -17.581 flat angles P-C4'-P energy: -10.341 tors. eta vs tors. theta energy: -25.662 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: 3 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -281.401223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.401223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.741267 (E_RNA) where: Base-Base interactions energy: -192.555 where: short stacking energy: -82.859 Base-Backbone interact. energy: -0.078 local terms energy: -89.107935 where: bonds (distance) C4'-P energy: -16.337 bonds (distance) P-C4' energy: -13.068 flat angles C4'-P-C4' energy: -20.013 flat angles P-C4'-P energy: -13.770 tors. eta vs tors. theta energy: -25.920 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -278.339917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.339917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.395747 (E_RNA) where: Base-Base interactions energy: -197.379 where: short stacking energy: -87.039 Base-Backbone interact. energy: -0.004 local terms energy: -81.012555 where: bonds (distance) C4'-P energy: -11.846 bonds (distance) P-C4' energy: -14.038 flat angles C4'-P-C4' energy: -14.816 flat angles P-C4'-P energy: -12.106 tors. eta vs tors. theta energy: -28.206 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: 8, replica: 2 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -269.681765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.681765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.861781 (E_RNA) where: Base-Base interactions energy: -182.339 where: short stacking energy: -71.704 Base-Backbone interact. energy: -0.241 local terms energy: -87.281882 where: bonds (distance) C4'-P energy: -16.958 bonds (distance) P-C4' energy: -13.894 flat angles C4'-P-C4' energy: -19.129 flat angles P-C4'-P energy: -11.051 tors. eta vs tors. theta energy: -26.250 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: 7 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -279.215062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.215062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.660830 (E_RNA) where: Base-Base interactions energy: -192.418 where: short stacking energy: -75.216 Base-Backbone interact. energy: -0.000 local terms energy: -87.242205 where: bonds (distance) C4'-P energy: -16.518 bonds (distance) P-C4' energy: -16.163 flat angles C4'-P-C4' energy: -18.683 flat angles P-C4'-P energy: -10.540 tors. eta vs tors. theta energy: -25.338 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: 10, replica: 8 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -264.261365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.261365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.070155 (E_RNA) where: Base-Base interactions energy: -184.761 where: short stacking energy: -82.188 Base-Backbone interact. energy: -0.021 local terms energy: -80.287989 where: bonds (distance) C4'-P energy: -16.303 bonds (distance) P-C4' energy: -12.208 flat angles C4'-P-C4' energy: -16.617 flat angles P-C4'-P energy: -7.471 tors. eta vs tors. theta energy: -27.689 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: 1, replica: 5 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -298.928572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.928572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.109689 (E_RNA) where: Base-Base interactions energy: -209.524 where: short stacking energy: -84.325 Base-Backbone interact. energy: -0.157 local terms energy: -89.429122 where: bonds (distance) C4'-P energy: -19.152 bonds (distance) P-C4' energy: -14.189 flat angles C4'-P-C4' energy: -18.151 flat angles P-C4'-P energy: -12.412 tors. eta vs tors. theta energy: -25.525 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: 9 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -296.884383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.884383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.909350 (E_RNA) where: Base-Base interactions energy: -201.676 where: short stacking energy: -84.374 Base-Backbone interact. energy: -0.005 local terms energy: -95.228134 where: bonds (distance) C4'-P energy: -16.730 bonds (distance) P-C4' energy: -20.942 flat angles C4'-P-C4' energy: -17.931 flat angles P-C4'-P energy: -15.883 tors. eta vs tors. theta energy: -23.742 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: 10 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -293.145624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.145624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.389605 (E_RNA) where: Base-Base interactions energy: -207.772 where: short stacking energy: -88.825 Base-Backbone interact. energy: -0.043 local terms energy: -85.575031 where: bonds (distance) C4'-P energy: -10.867 bonds (distance) P-C4' energy: -16.459 flat angles C4'-P-C4' energy: -18.147 flat angles P-C4'-P energy: -13.117 tors. eta vs tors. theta energy: -26.986 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: 6 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -290.452442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.452442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.535564 (E_RNA) where: Base-Base interactions energy: -197.833 where: short stacking energy: -79.340 Base-Backbone interact. energy: -0.095 local terms energy: -92.607633 where: bonds (distance) C4'-P energy: -15.033 bonds (distance) P-C4' energy: -18.182 flat angles C4'-P-C4' energy: -17.549 flat angles P-C4'-P energy: -15.015 tors. eta vs tors. theta energy: -26.828 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -286.368336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.368336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.747673 (E_RNA) where: Base-Base interactions energy: -202.676 where: short stacking energy: -89.484 Base-Backbone interact. energy: -0.521 local terms energy: -83.550002 where: bonds (distance) C4'-P energy: -16.768 bonds (distance) P-C4' energy: -15.266 flat angles C4'-P-C4' energy: -17.192 flat angles P-C4'-P energy: -9.147 tors. eta vs tors. theta energy: -25.177 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -285.830498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.830498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.874386 (E_RNA) where: Base-Base interactions energy: -193.371 where: short stacking energy: -85.727 Base-Backbone interact. energy: -0.107 local terms energy: -92.395580 where: bonds (distance) C4'-P energy: -18.374 bonds (distance) P-C4' energy: -12.376 flat angles C4'-P-C4' energy: -19.791 flat angles P-C4'-P energy: -13.207 tors. eta vs tors. theta energy: -28.648 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: 2 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -281.774040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.774040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.774040 (E_RNA) where: Base-Base interactions energy: -199.782 where: short stacking energy: -83.419 Base-Backbone interact. energy: -0.683 local terms energy: -81.308959 where: bonds (distance) C4'-P energy: -9.747 bonds (distance) P-C4' energy: -17.662 flat angles C4'-P-C4' energy: -19.496 flat angles P-C4'-P energy: -9.954 tors. eta vs tors. theta energy: -24.450 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: 8, replica: 1 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -273.685911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.685911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.914708 (E_RNA) where: Base-Base interactions energy: -193.938 where: short stacking energy: -83.614 Base-Backbone interact. energy: -0.638 local terms energy: -79.338653 where: bonds (distance) C4'-P energy: -14.019 bonds (distance) P-C4' energy: -16.732 flat angles C4'-P-C4' energy: -12.814 flat angles P-C4'-P energy: -8.657 tors. eta vs tors. theta energy: -27.116 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -265.719990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.719990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.797889 (E_RNA) where: Base-Base interactions energy: -197.598 where: short stacking energy: -86.249 Base-Backbone interact. energy: -0.001 local terms energy: -68.199773 where: bonds (distance) C4'-P energy: -9.842 bonds (distance) P-C4' energy: -10.099 flat angles C4'-P-C4' energy: -14.832 flat angles P-C4'-P energy: -7.209 tors. eta vs tors. theta energy: -26.218 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -265.163310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.163310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.778744 (E_RNA) where: Base-Base interactions energy: -179.442 where: short stacking energy: -77.148 Base-Backbone interact. energy: -0.084 local terms energy: -86.252382 where: bonds (distance) C4'-P energy: -17.091 bonds (distance) P-C4' energy: -13.662 flat angles C4'-P-C4' energy: -15.913 flat angles P-C4'-P energy: -14.659 tors. eta vs tors. theta energy: -24.928 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -305.126002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.126002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.212293 (E_RNA) where: Base-Base interactions energy: -216.273 where: short stacking energy: -95.763 Base-Backbone interact. energy: -0.014 local terms energy: -88.925482 where: bonds (distance) C4'-P energy: -17.605 bonds (distance) P-C4' energy: -18.023 flat angles C4'-P-C4' energy: -16.674 flat angles P-C4'-P energy: -7.716 tors. eta vs tors. theta energy: -28.906 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -297.327314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.327314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.719039 (E_RNA) where: Base-Base interactions energy: -200.781 where: short stacking energy: -87.457 Base-Backbone interact. energy: -0.097 local terms energy: -96.840355 where: bonds (distance) C4'-P energy: -14.625 bonds (distance) P-C4' energy: -19.410 flat angles C4'-P-C4' energy: -21.401 flat angles P-C4'-P energy: -13.790 tors. eta vs tors. theta energy: -27.615 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -296.020486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.020486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.118851 (E_RNA) where: Base-Base interactions energy: -205.359 where: short stacking energy: -89.747 Base-Backbone interact. energy: -0.089 local terms energy: -90.670130 where: bonds (distance) C4'-P energy: -16.962 bonds (distance) P-C4' energy: -16.352 flat angles C4'-P-C4' energy: -19.356 flat angles P-C4'-P energy: -8.928 tors. eta vs tors. theta energy: -29.072 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -288.993059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.993059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.032228 (E_RNA) where: Base-Base interactions energy: -200.747 where: short stacking energy: -84.667 Base-Backbone interact. energy: -0.004 local terms energy: -88.281693 where: bonds (distance) C4'-P energy: -17.141 bonds (distance) P-C4' energy: -18.479 flat angles C4'-P-C4' energy: -15.720 flat angles P-C4'-P energy: -11.977 tors. eta vs tors. theta energy: -24.965 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -287.552799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.552799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.933398 (E_RNA) where: Base-Base interactions energy: -199.931 where: short stacking energy: -85.237 Base-Backbone interact. energy: -0.148 local terms energy: -87.854504 where: bonds (distance) C4'-P energy: -13.692 bonds (distance) P-C4' energy: -16.707 flat angles C4'-P-C4' energy: -20.588 flat angles P-C4'-P energy: -9.900 tors. eta vs tors. theta energy: -26.969 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -283.476811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.476811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.672785 (E_RNA) where: Base-Base interactions energy: -200.574 where: short stacking energy: -85.692 Base-Backbone interact. energy: -0.005 local terms energy: -83.093621 where: bonds (distance) C4'-P energy: -12.822 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -15.506 flat angles P-C4'-P energy: -11.952 tors. eta vs tors. theta energy: -25.498 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: 371 Temperature: 1.200000 Total energy: -279.894419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.894419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.108974 (E_RNA) where: Base-Base interactions energy: -192.002 where: short stacking energy: -81.007 Base-Backbone interact. energy: -0.125 local terms energy: -87.982195 where: bonds (distance) C4'-P energy: -17.340 bonds (distance) P-C4' energy: -16.794 flat angles C4'-P-C4' energy: -18.357 flat angles P-C4'-P energy: -10.970 tors. eta vs tors. theta energy: -24.521 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -276.664012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.664012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.001004 (E_RNA) where: Base-Base interactions energy: -186.210 where: short stacking energy: -80.660 Base-Backbone interact. energy: -0.021 local terms energy: -90.769399 where: bonds (distance) C4'-P energy: -12.449 bonds (distance) P-C4' energy: -19.894 flat angles C4'-P-C4' energy: -19.660 flat angles P-C4'-P energy: -13.766 tors. eta vs tors. theta energy: -25.000 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -240.065561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.065561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.590283 (E_RNA) where: Base-Base interactions energy: -160.804 where: short stacking energy: -71.408 Base-Backbone interact. energy: -0.008 local terms energy: -79.778411 where: bonds (distance) C4'-P energy: -11.500 bonds (distance) P-C4' energy: -18.422 flat angles C4'-P-C4' energy: -19.932 flat angles P-C4'-P energy: -9.048 tors. eta vs tors. theta energy: -20.876 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: 7 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -270.230741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.230741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.420805 (E_RNA) where: Base-Base interactions energy: -194.247 where: short stacking energy: -81.647 Base-Backbone interact. energy: -0.344 local terms energy: -75.829738 where: bonds (distance) C4'-P energy: -5.362 bonds (distance) P-C4' energy: -14.705 flat angles C4'-P-C4' energy: -16.605 flat angles P-C4'-P energy: -13.589 tors. eta vs tors. theta energy: -25.569 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -300.506806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.506806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.703550 (E_RNA) where: Base-Base interactions energy: -207.804 where: short stacking energy: -88.145 Base-Backbone interact. energy: -0.001 local terms energy: -92.898578 where: bonds (distance) C4'-P energy: -18.444 bonds (distance) P-C4' energy: -19.622 flat angles C4'-P-C4' energy: -18.402 flat angles P-C4'-P energy: -11.772 tors. eta vs tors. theta energy: -24.658 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -300.360408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.360408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.375193 (E_RNA) where: Base-Base interactions energy: -211.642 where: short stacking energy: -90.041 Base-Backbone interact. energy: -0.001 local terms energy: -88.731965 where: bonds (distance) C4'-P energy: -15.472 bonds (distance) P-C4' energy: -16.472 flat angles C4'-P-C4' energy: -19.007 flat angles P-C4'-P energy: -9.099 tors. eta vs tors. theta energy: -28.681 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -298.534291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.534291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.965280 (E_RNA) where: Base-Base interactions energy: -206.126 where: short stacking energy: -87.143 Base-Backbone interact. energy: -0.211 local terms energy: -92.629066 where: bonds (distance) C4'-P energy: -16.494 bonds (distance) P-C4' energy: -20.740 flat angles C4'-P-C4' energy: -18.424 flat angles P-C4'-P energy: -10.204 tors. eta vs tors. theta energy: -26.767 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: 4, replica: 9 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -290.180675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.180675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.428394 (E_RNA) where: Base-Base interactions energy: -203.230 where: short stacking energy: -89.147 Base-Backbone interact. energy: -0.679 local terms energy: -86.519594 where: bonds (distance) C4'-P energy: -14.110 bonds (distance) P-C4' energy: -18.406 flat angles C4'-P-C4' energy: -18.172 flat angles P-C4'-P energy: -11.213 tors. eta vs tors. theta energy: -24.618 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -286.649881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.649881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.832669 (E_RNA) where: Base-Base interactions energy: -205.175 where: short stacking energy: -85.699 Base-Backbone interact. energy: -0.172 local terms energy: -81.485169 where: bonds (distance) C4'-P energy: -15.588 bonds (distance) P-C4' energy: -9.794 flat angles C4'-P-C4' energy: -19.357 flat angles P-C4'-P energy: -9.567 tors. eta vs tors. theta energy: -27.179 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: 372 Temperature: 1.150000 Total energy: -284.949504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.949504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.207037 (E_RNA) where: Base-Base interactions energy: -202.015 where: short stacking energy: -83.494 Base-Backbone interact. energy: 0.292 local terms energy: -83.484600 where: bonds (distance) C4'-P energy: -13.030 bonds (distance) P-C4' energy: -15.286 flat angles C4'-P-C4' energy: -18.193 flat angles P-C4'-P energy: -11.635 tors. eta vs tors. theta energy: -25.342 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: 2 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -274.540359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.540359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.715557 (E_RNA) where: Base-Base interactions energy: -184.880 where: short stacking energy: -79.632 Base-Backbone interact. energy: -0.013 local terms energy: -89.823018 where: bonds (distance) C4'-P energy: -19.617 bonds (distance) P-C4' energy: -17.781 flat angles C4'-P-C4' energy: -17.789 flat angles P-C4'-P energy: -10.874 tors. eta vs tors. theta energy: -23.763 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: 1 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -282.901122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.901122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.952694 (E_RNA) where: Base-Base interactions energy: -194.034 where: short stacking energy: -82.933 Base-Backbone interact. energy: -0.037 local terms energy: -88.881235 where: bonds (distance) C4'-P energy: -16.922 bonds (distance) P-C4' energy: -19.063 flat angles C4'-P-C4' energy: -17.087 flat angles P-C4'-P energy: -10.770 tors. eta vs tors. theta energy: -25.039 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: 9, replica: 7 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -272.203766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.203766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.400475 (E_RNA) where: Base-Base interactions energy: -183.251 where: short stacking energy: -74.986 Base-Backbone interact. energy: -0.001 local terms energy: -89.148113 where: bonds (distance) C4'-P energy: -18.324 bonds (distance) P-C4' energy: -15.043 flat angles C4'-P-C4' energy: -19.911 flat angles P-C4'-P energy: -9.820 tors. eta vs tors. theta energy: -26.051 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -236.584071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.584071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.046545 (E_RNA) where: Base-Base interactions energy: -164.682 where: short stacking energy: -63.278 Base-Backbone interact. energy: -0.137 local terms energy: -72.227641 where: bonds (distance) C4'-P energy: -14.888 bonds (distance) P-C4' energy: -17.170 flat angles C4'-P-C4' energy: -15.533 flat angles P-C4'-P energy: -7.280 tors. eta vs tors. theta energy: -17.357 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: 10 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -303.786149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.786149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.895626 (E_RNA) where: Base-Base interactions energy: -207.121 where: short stacking energy: -89.796 Base-Backbone interact. energy: -0.000 local terms energy: -96.773838 where: bonds (distance) C4'-P energy: -19.839 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -17.943 flat angles P-C4'-P energy: -9.907 tors. eta vs tors. theta energy: -27.839 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -300.100280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.100280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.304169 (E_RNA) where: Base-Base interactions energy: -209.055 where: short stacking energy: -86.761 Base-Backbone interact. energy: -0.449 local terms energy: -90.799996 where: bonds (distance) C4'-P energy: -14.028 bonds (distance) P-C4' energy: -19.248 flat angles C4'-P-C4' energy: -19.354 flat angles P-C4'-P energy: -9.351 tors. eta vs tors. theta energy: -28.820 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -284.995938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.995938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.317685 (E_RNA) where: Base-Base interactions energy: -193.095 where: short stacking energy: -85.253 Base-Backbone interact. energy: -0.078 local terms energy: -92.144062 where: bonds (distance) C4'-P energy: -16.457 bonds (distance) P-C4' energy: -17.025 flat angles C4'-P-C4' energy: -16.401 flat angles P-C4'-P energy: -13.078 tors. eta vs tors. theta energy: -29.184 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: 373 Temperature: 1.050000 Total energy: -287.323125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.323125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.462628 (E_RNA) where: Base-Base interactions energy: -198.168 where: short stacking energy: -87.785 Base-Backbone interact. energy: 0.778 local terms energy: -90.073023 where: bonds (distance) C4'-P energy: -15.183 bonds (distance) P-C4' energy: -19.228 flat angles C4'-P-C4' energy: -18.865 flat angles P-C4'-P energy: -10.953 tors. eta vs tors. theta energy: -25.845 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: 9 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -289.527213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.527213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.599867 (E_RNA) where: Base-Base interactions energy: -200.972 where: short stacking energy: -84.889 Base-Backbone interact. energy: -0.592 local terms energy: -88.035397 where: bonds (distance) C4'-P energy: -15.936 bonds (distance) P-C4' energy: -13.465 flat angles C4'-P-C4' energy: -20.993 flat angles P-C4'-P energy: -10.932 tors. eta vs tors. theta energy: -26.710 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: 2 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -293.181034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.181034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.318655 (E_RNA) where: Base-Base interactions energy: -199.225 where: short stacking energy: -80.032 Base-Backbone interact. energy: -0.564 local terms energy: -93.530031 where: bonds (distance) C4'-P energy: -16.461 bonds (distance) P-C4' energy: -18.003 flat angles C4'-P-C4' energy: -16.962 flat angles P-C4'-P energy: -14.976 tors. eta vs tors. theta energy: -27.128 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: 4 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -279.676175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.676175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.720347 (E_RNA) where: Base-Base interactions energy: -191.254 where: short stacking energy: -78.696 Base-Backbone interact. energy: -0.003 local terms energy: -88.463777 where: bonds (distance) C4'-P energy: -18.511 bonds (distance) P-C4' energy: -15.122 flat angles C4'-P-C4' energy: -17.874 flat angles P-C4'-P energy: -11.415 tors. eta vs tors. theta energy: -25.542 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -279.855608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.855608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.141097 (E_RNA) where: Base-Base interactions energy: -195.435 where: short stacking energy: -85.255 Base-Backbone interact. energy: -0.009 local terms energy: -84.696441 where: bonds (distance) C4'-P energy: -12.365 bonds (distance) P-C4' energy: -19.749 flat angles C4'-P-C4' energy: -19.196 flat angles P-C4'-P energy: -7.543 tors. eta vs tors. theta energy: -25.843 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: 7 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -270.604946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.604946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.373575 (E_RNA) where: Base-Base interactions energy: -179.175 where: short stacking energy: -80.222 Base-Backbone interact. energy: -0.120 local terms energy: -92.079100 where: bonds (distance) C4'-P energy: -16.478 bonds (distance) P-C4' energy: -17.777 flat angles C4'-P-C4' energy: -20.860 flat angles P-C4'-P energy: -10.424 tors. eta vs tors. theta energy: -26.540 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -217.488118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.488118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.164653 (E_RNA) where: Base-Base interactions energy: -143.192 where: short stacking energy: -62.530 Base-Backbone interact. energy: -0.083 local terms energy: -76.889777 where: bonds (distance) C4'-P energy: -17.815 bonds (distance) P-C4' energy: -17.129 flat angles C4'-P-C4' energy: -17.402 flat angles P-C4'-P energy: -8.881 tors. eta vs tors. theta energy: -15.663 Dist. restrs. and SS energy: 2.677 (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: 3 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -298.877704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.877704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.930166 (E_RNA) where: Base-Base interactions energy: -205.497 where: short stacking energy: -93.836 Base-Backbone interact. energy: -0.093 local terms energy: -93.339839 where: bonds (distance) C4'-P energy: -17.822 bonds (distance) P-C4' energy: -18.751 flat angles C4'-P-C4' energy: -17.491 flat angles P-C4'-P energy: -10.427 tors. eta vs tors. theta energy: -28.849 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -300.171618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.171618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.194703 (E_RNA) where: Base-Base interactions energy: -205.550 where: short stacking energy: -82.814 Base-Backbone interact. energy: -0.009 local terms energy: -94.635223 where: bonds (distance) C4'-P energy: -19.285 bonds (distance) P-C4' energy: -18.601 flat angles C4'-P-C4' energy: -18.730 flat angles P-C4'-P energy: -10.813 tors. eta vs tors. theta energy: -27.206 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -296.951231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.951231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.092364 (E_RNA) where: Base-Base interactions energy: -203.951 where: short stacking energy: -90.616 Base-Backbone interact. energy: -0.053 local terms energy: -93.088656 where: bonds (distance) C4'-P energy: -18.457 bonds (distance) P-C4' energy: -15.383 flat angles C4'-P-C4' energy: -19.869 flat angles P-C4'-P energy: -11.969 tors. eta vs tors. theta energy: -27.410 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -289.800176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.800176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.065735 (E_RNA) where: Base-Base interactions energy: -195.485 where: short stacking energy: -83.337 Base-Backbone interact. energy: -0.089 local terms energy: -94.491414 where: bonds (distance) C4'-P energy: -19.616 bonds (distance) P-C4' energy: -17.336 flat angles C4'-P-C4' energy: -18.728 flat angles P-C4'-P energy: -11.944 tors. eta vs tors. theta energy: -26.867 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: 9 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -284.756732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.756732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.387456 (E_RNA) where: Base-Base interactions energy: -195.186 where: short stacking energy: -87.239 Base-Backbone interact. energy: -0.596 local terms energy: -89.605358 where: bonds (distance) C4'-P energy: -18.354 bonds (distance) P-C4' energy: -14.017 flat angles C4'-P-C4' energy: -18.985 flat angles P-C4'-P energy: -10.410 tors. eta vs tors. theta energy: -27.839 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -280.552976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.552976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.555574 (E_RNA) where: Base-Base interactions energy: -193.653 where: short stacking energy: -80.646 Base-Backbone interact. energy: -0.616 local terms energy: -86.287346 where: bonds (distance) C4'-P energy: -15.903 bonds (distance) P-C4' energy: -18.428 flat angles C4'-P-C4' energy: -18.340 flat angles P-C4'-P energy: -7.093 tors. eta vs tors. theta energy: -26.523 Dist. restrs. and SS energy: 0.003 (S_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: 374 Temperature: 1.200000 Total energy: -276.156832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.156832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.320773 (E_RNA) where: Base-Base interactions energy: -185.777 where: short stacking energy: -73.334 Base-Backbone interact. energy: 0.673 local terms energy: -91.217049 where: bonds (distance) C4'-P energy: -19.632 bonds (distance) P-C4' energy: -16.650 flat angles C4'-P-C4' energy: -17.566 flat angles P-C4'-P energy: -11.905 tors. eta vs tors. theta energy: -25.463 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -273.824498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.824498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.974141 (E_RNA) where: Base-Base interactions energy: -193.375 where: short stacking energy: -79.756 Base-Backbone interact. energy: -0.115 local terms energy: -80.484066 where: bonds (distance) C4'-P energy: -14.329 bonds (distance) P-C4' energy: -12.755 flat angles C4'-P-C4' energy: -17.517 flat angles P-C4'-P energy: -9.128 tors. eta vs tors. theta energy: -26.754 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -260.565172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.565172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.943722 (E_RNA) where: Base-Base interactions energy: -185.774 where: short stacking energy: -77.831 Base-Backbone interact. energy: -0.145 local terms energy: -75.024858 where: bonds (distance) C4'-P energy: -16.270 bonds (distance) P-C4' energy: -12.181 flat angles C4'-P-C4' energy: -14.631 flat angles P-C4'-P energy: -5.377 tors. eta vs tors. theta energy: -26.566 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: 8 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -224.140620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.140620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.126053 (E_RNA) where: Base-Base interactions energy: -157.431 where: short stacking energy: -63.654 Base-Backbone interact. energy: -0.066 local terms energy: -69.628741 where: bonds (distance) C4'-P energy: -11.469 bonds (distance) P-C4' energy: -15.589 flat angles C4'-P-C4' energy: -14.534 flat angles P-C4'-P energy: -10.961 tors. eta vs tors. theta energy: -17.076 Dist. restrs. and SS energy: 2.985 (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: 3 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -299.701464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.701464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.916237 (E_RNA) where: Base-Base interactions energy: -204.680 where: short stacking energy: -87.303 Base-Backbone interact. energy: -0.106 local terms energy: -95.130228 where: bonds (distance) C4'-P energy: -17.022 bonds (distance) P-C4' energy: -18.588 flat angles C4'-P-C4' energy: -21.063 flat angles P-C4'-P energy: -11.572 tors. eta vs tors. theta energy: -26.885 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: 6 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -297.778775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.778775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.974007 (E_RNA) where: Base-Base interactions energy: -201.820 where: short stacking energy: -83.408 Base-Backbone interact. energy: -0.297 local terms energy: -95.857591 where: bonds (distance) C4'-P energy: -19.160 bonds (distance) P-C4' energy: -19.299 flat angles C4'-P-C4' energy: -20.245 flat angles P-C4'-P energy: -12.033 tors. eta vs tors. theta energy: -25.121 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -297.380526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.380526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.738441 (E_RNA) where: Base-Base interactions energy: -200.845 where: short stacking energy: -86.043 Base-Backbone interact. energy: -0.001 local terms energy: -96.891821 where: bonds (distance) C4'-P energy: -15.538 bonds (distance) P-C4' energy: -19.964 flat angles C4'-P-C4' energy: -21.184 flat angles P-C4'-P energy: -12.824 tors. eta vs tors. theta energy: -27.383 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -292.601174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.601174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.657756 (E_RNA) where: Base-Base interactions energy: -201.775 where: short stacking energy: -89.231 Base-Backbone interact. energy: -0.109 local terms energy: -90.774318 where: bonds (distance) C4'-P energy: -15.102 bonds (distance) P-C4' energy: -18.079 flat angles C4'-P-C4' energy: -18.239 flat angles P-C4'-P energy: -10.883 tors. eta vs tors. theta energy: -28.472 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -287.109689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.109689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.180076 (E_RNA) where: Base-Base interactions energy: -197.206 where: short stacking energy: -88.909 Base-Backbone interact. energy: -0.240 local terms energy: -89.734047 where: bonds (distance) C4'-P energy: -15.488 bonds (distance) P-C4' energy: -16.754 flat angles C4'-P-C4' energy: -18.173 flat angles P-C4'-P energy: -15.450 tors. eta vs tors. theta energy: -23.869 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -280.810616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.810616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.158543 (E_RNA) where: Base-Base interactions energy: -192.761 where: short stacking energy: -82.669 Base-Backbone interact. energy: -0.390 local terms energy: -88.007183 where: bonds (distance) C4'-P energy: -18.664 bonds (distance) P-C4' energy: -15.207 flat angles C4'-P-C4' energy: -17.321 flat angles P-C4'-P energy: -10.345 tors. eta vs tors. theta energy: -26.470 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: 2 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -289.416385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.416385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.640799 (E_RNA) where: Base-Base interactions energy: -206.064 where: short stacking energy: -88.053 Base-Backbone interact. energy: -0.315 local terms energy: -83.261061 where: bonds (distance) C4'-P energy: -17.470 bonds (distance) P-C4' energy: -18.443 flat angles C4'-P-C4' energy: -14.794 flat angles P-C4'-P energy: -6.796 tors. eta vs tors. theta energy: -25.758 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: 4 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -270.023144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.023144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.353810 (E_RNA) where: Base-Base interactions energy: -185.515 where: short stacking energy: -80.521 Base-Backbone interact. energy: 2.000 local terms energy: -86.838595 where: bonds (distance) C4'-P energy: -12.905 bonds (distance) P-C4' energy: -17.585 flat angles C4'-P-C4' energy: -18.450 flat angles P-C4'-P energy: -11.981 tors. eta vs tors. theta energy: -25.917 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: 7 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -275.378905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.378905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.516752 (E_RNA) where: Base-Base interactions energy: -188.219 where: short stacking energy: -81.098 Base-Backbone interact. energy: -0.082 local terms energy: -87.215679 where: bonds (distance) C4'-P energy: -14.403 bonds (distance) P-C4' energy: -18.097 flat angles C4'-P-C4' energy: -17.931 flat angles P-C4'-P energy: -9.929 tors. eta vs tors. theta energy: -26.856 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -224.321537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.321537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.913175 (E_RNA) where: Base-Base interactions energy: -160.952 where: short stacking energy: -60.988 Base-Backbone interact. energy: -0.213 local terms energy: -63.748180 where: bonds (distance) C4'-P energy: -14.103 bonds (distance) P-C4' energy: -7.722 flat angles C4'-P-C4' energy: -16.802 flat angles P-C4'-P energy: -9.483 tors. eta vs tors. theta energy: -15.638 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -302.683122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.683122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.690028 (E_RNA) where: Base-Base interactions energy: -208.375 where: short stacking energy: -90.088 Base-Backbone interact. energy: -0.283 local terms energy: -94.031558 where: bonds (distance) C4'-P energy: -17.153 bonds (distance) P-C4' energy: -20.474 flat angles C4'-P-C4' energy: -19.851 flat angles P-C4'-P energy: -11.117 tors. eta vs tors. theta energy: -25.437 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -291.575960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.575960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.798954 (E_RNA) where: Base-Base interactions energy: -205.035 where: short stacking energy: -89.358 Base-Backbone interact. energy: -0.011 local terms energy: -86.753545 where: bonds (distance) C4'-P energy: -17.554 bonds (distance) P-C4' energy: -15.573 flat angles C4'-P-C4' energy: -20.793 flat angles P-C4'-P energy: -10.868 tors. eta vs tors. theta energy: -21.966 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -296.935649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.935649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.035894 (E_RNA) where: Base-Base interactions energy: -202.426 where: short stacking energy: -85.006 Base-Backbone interact. energy: -0.158 local terms energy: -94.451957 where: bonds (distance) C4'-P energy: -20.556 bonds (distance) P-C4' energy: -18.530 flat angles C4'-P-C4' energy: -17.654 flat angles P-C4'-P energy: -12.008 tors. eta vs tors. theta energy: -25.704 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -286.670998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.670998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.676135 (E_RNA) where: Base-Base interactions energy: -205.168 where: short stacking energy: -88.405 Base-Backbone interact. energy: -0.003 local terms energy: -81.505040 where: bonds (distance) C4'-P energy: -16.860 bonds (distance) P-C4' energy: -13.611 flat angles C4'-P-C4' energy: -15.828 flat angles P-C4'-P energy: -10.316 tors. eta vs tors. theta energy: -24.890 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -279.454566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.454566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.506536 (E_RNA) where: Base-Base interactions energy: -190.023 where: short stacking energy: -79.743 Base-Backbone interact. energy: -0.351 local terms energy: -89.132692 where: bonds (distance) C4'-P energy: -18.706 bonds (distance) P-C4' energy: -17.752 flat angles C4'-P-C4' energy: -15.229 flat angles P-C4'-P energy: -13.154 tors. eta vs tors. theta energy: -24.292 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -285.266049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.266049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.527502 (E_RNA) where: Base-Base interactions energy: -193.402 where: short stacking energy: -82.960 Base-Backbone interact. energy: -0.127 local terms energy: -91.998197 where: bonds (distance) C4'-P energy: -13.954 bonds (distance) P-C4' energy: -19.812 flat angles C4'-P-C4' energy: -20.865 flat angles P-C4'-P energy: -10.704 tors. eta vs tors. theta energy: -26.663 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: 376 Temperature: 1.200000 Total energy: -281.102657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.102657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.207579 (E_RNA) where: Base-Base interactions energy: -194.507 where: short stacking energy: -83.118 Base-Backbone interact. energy: 0.637 local terms energy: -87.337480 where: bonds (distance) C4'-P energy: -15.427 bonds (distance) P-C4' energy: -18.670 flat angles C4'-P-C4' energy: -15.315 flat angles P-C4'-P energy: -12.883 tors. eta vs tors. theta energy: -25.043 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: 8, replica: 4 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -268.433779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.433779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.779618 (E_RNA) where: Base-Base interactions energy: -185.184 where: short stacking energy: -76.711 Base-Backbone interact. energy: 1.060 local terms energy: -84.654882 where: bonds (distance) C4'-P energy: -16.009 bonds (distance) P-C4' energy: -14.479 flat angles C4'-P-C4' energy: -19.642 flat angles P-C4'-P energy: -13.192 tors. eta vs tors. theta energy: -21.332 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -218.045157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.045157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.999526 (E_RNA) where: Base-Base interactions energy: -143.658 where: short stacking energy: -66.593 Base-Backbone interact. energy: -0.018 local terms energy: -76.323682 where: bonds (distance) C4'-P energy: -16.781 bonds (distance) P-C4' energy: -17.718 flat angles C4'-P-C4' energy: -13.871 flat angles P-C4'-P energy: -7.567 tors. eta vs tors. theta energy: -20.386 Dist. restrs. and SS energy: 1.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -265.084049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.084049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.313071 (E_RNA) where: Base-Base interactions energy: -188.524 where: short stacking energy: -78.517 Base-Backbone interact. energy: -0.027 local terms energy: -76.762678 where: bonds (distance) C4'-P energy: -14.560 bonds (distance) P-C4' energy: -16.281 flat angles C4'-P-C4' energy: -14.242 flat angles P-C4'-P energy: -8.081 tors. eta vs tors. theta energy: -23.599 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: 1, replica: 6 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -298.959835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.959835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.230980 (E_RNA) where: Base-Base interactions energy: -206.861 where: short stacking energy: -89.966 Base-Backbone interact. energy: -0.000 local terms energy: -92.370156 where: bonds (distance) C4'-P energy: -17.605 bonds (distance) P-C4' energy: -17.253 flat angles C4'-P-C4' energy: -18.607 flat angles P-C4'-P energy: -10.531 tors. eta vs tors. theta energy: -28.373 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -296.080204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.080204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.190766 (E_RNA) where: Base-Base interactions energy: -196.821 where: short stacking energy: -84.460 Base-Backbone interact. energy: -0.003 local terms energy: -99.367217 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -19.485 flat angles C4'-P-C4' energy: -20.495 flat angles P-C4'-P energy: -11.651 tors. eta vs tors. theta energy: -25.856 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -294.989017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.989017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.260295 (E_RNA) where: Base-Base interactions energy: -203.593 where: short stacking energy: -84.364 Base-Backbone interact. energy: -0.101 local terms energy: -91.566286 where: bonds (distance) C4'-P energy: -17.214 bonds (distance) P-C4' energy: -17.214 flat angles C4'-P-C4' energy: -18.721 flat angles P-C4'-P energy: -11.554 tors. eta vs tors. theta energy: -26.863 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: 377 Temperature: 1.050000 Total energy: -294.979707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.979707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.212476 (E_RNA) where: Base-Base interactions energy: -207.808 where: short stacking energy: -85.288 Base-Backbone interact. energy: -0.593 local terms energy: -86.812201 where: bonds (distance) C4'-P energy: -18.118 bonds (distance) P-C4' energy: -16.357 flat angles C4'-P-C4' energy: -19.951 flat angles P-C4'-P energy: -7.964 tors. eta vs tors. theta energy: -24.422 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -281.395027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.395027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.515495 (E_RNA) where: Base-Base interactions energy: -196.147 where: short stacking energy: -90.788 Base-Backbone interact. energy: -0.010 local terms energy: -85.359314 where: bonds (distance) C4'-P energy: -16.657 bonds (distance) P-C4' energy: -16.812 flat angles C4'-P-C4' energy: -16.197 flat angles P-C4'-P energy: -9.755 tors. eta vs tors. theta energy: -25.939 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -279.977408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.977408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.053224 (E_RNA) where: Base-Base interactions energy: -194.858 where: short stacking energy: -84.027 Base-Backbone interact. energy: -0.002 local terms energy: -85.192762 where: bonds (distance) C4'-P energy: -17.447 bonds (distance) P-C4' energy: -14.571 flat angles C4'-P-C4' energy: -15.836 flat angles P-C4'-P energy: -9.469 tors. eta vs tors. theta energy: -27.871 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: 377 Temperature: 1.200000 Total energy: -279.116257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.116257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.822006 (E_RNA) where: Base-Base interactions energy: -197.500 where: short stacking energy: -83.306 Base-Backbone interact. energy: -0.001 local terms energy: -82.321826 where: bonds (distance) C4'-P energy: -14.896 bonds (distance) P-C4' energy: -15.119 flat angles C4'-P-C4' energy: -16.860 flat angles P-C4'-P energy: -8.787 tors. eta vs tors. theta energy: -26.660 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -276.523377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.523377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.601771 (E_RNA) where: Base-Base interactions energy: -198.443 where: short stacking energy: -91.179 Base-Backbone interact. energy: -0.002 local terms energy: -78.156865 where: bonds (distance) C4'-P energy: -13.066 bonds (distance) P-C4' energy: -15.892 flat angles C4'-P-C4' energy: -17.755 flat angles P-C4'-P energy: -4.727 tors. eta vs tors. theta energy: -26.717 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -244.673298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.673298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.843010 (E_RNA) where: Base-Base interactions energy: -180.886 where: short stacking energy: -74.788 Base-Backbone interact. energy: -0.023 local terms energy: -64.934481 where: bonds (distance) C4'-P energy: -6.402 bonds (distance) P-C4' energy: -9.534 flat angles C4'-P-C4' energy: -14.399 flat angles P-C4'-P energy: -10.090 tors. eta vs tors. theta energy: -24.509 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -269.479979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.479979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.952853 (E_RNA) where: Base-Base interactions energy: -186.327 where: short stacking energy: -79.323 Base-Backbone interact. energy: -0.006 local terms energy: -83.619033 where: bonds (distance) C4'-P energy: -12.193 bonds (distance) P-C4' energy: -18.883 flat angles C4'-P-C4' energy: -15.864 flat angles P-C4'-P energy: -11.627 tors. eta vs tors. theta energy: -25.053 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -302.167266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.167266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.394032 (E_RNA) where: Base-Base interactions energy: -208.142 where: short stacking energy: -87.797 Base-Backbone interact. energy: -0.085 local terms energy: -94.166702 where: bonds (distance) C4'-P energy: -14.880 bonds (distance) P-C4' energy: -19.802 flat angles C4'-P-C4' energy: -20.961 flat angles P-C4'-P energy: -10.579 tors. eta vs tors. theta energy: -27.945 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -299.630845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.630845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.718479 (E_RNA) where: Base-Base interactions energy: -200.605 where: short stacking energy: -83.379 Base-Backbone interact. energy: -0.005 local terms energy: -99.108578 where: bonds (distance) C4'-P energy: -16.467 bonds (distance) P-C4' energy: -20.057 flat angles C4'-P-C4' energy: -21.223 flat angles P-C4'-P energy: -13.653 tors. eta vs tors. theta energy: -27.709 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -300.824757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.824757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.901304 (E_RNA) where: Base-Base interactions energy: -213.300 where: short stacking energy: -88.912 Base-Backbone interact. energy: -0.014 local terms energy: -87.587469 where: bonds (distance) C4'-P energy: -14.073 bonds (distance) P-C4' energy: -16.103 flat angles C4'-P-C4' energy: -20.660 flat angles P-C4'-P energy: -8.549 tors. eta vs tors. theta energy: -28.203 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -296.812308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.812308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.929585 (E_RNA) where: Base-Base interactions energy: -202.499 where: short stacking energy: -89.814 Base-Backbone interact. energy: -0.756 local terms energy: -93.674771 where: bonds (distance) C4'-P energy: -16.610 bonds (distance) P-C4' energy: -17.709 flat angles C4'-P-C4' energy: -21.048 flat angles P-C4'-P energy: -9.823 tors. eta vs tors. theta energy: -28.484 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -297.084167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.084167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.486460 (E_RNA) where: Base-Base interactions energy: -202.142 where: short stacking energy: -91.025 Base-Backbone interact. energy: -0.539 local terms energy: -94.805168 where: bonds (distance) C4'-P energy: -16.619 bonds (distance) P-C4' energy: -17.914 flat angles C4'-P-C4' energy: -22.678 flat angles P-C4'-P energy: -9.879 tors. eta vs tors. theta energy: -27.715 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -273.675523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.675523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.170100 (E_RNA) where: Base-Base interactions energy: -183.952 where: short stacking energy: -76.845 Base-Backbone interact. energy: 0.995 local terms energy: -91.213580 where: bonds (distance) C4'-P energy: -15.666 bonds (distance) P-C4' energy: -18.816 flat angles C4'-P-C4' energy: -18.834 flat angles P-C4'-P energy: -11.941 tors. eta vs tors. theta energy: -25.956 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -277.569868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.569868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.701031 (E_RNA) where: Base-Base interactions energy: -189.519 where: short stacking energy: -77.124 Base-Backbone interact. energy: -0.069 local terms energy: -88.113383 where: bonds (distance) C4'-P energy: -20.875 bonds (distance) P-C4' energy: -15.807 flat angles C4'-P-C4' energy: -16.874 flat angles P-C4'-P energy: -12.587 tors. eta vs tors. theta energy: -21.970 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: 4 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -252.035817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.035817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.356099 (E_RNA) where: Base-Base interactions energy: -171.458 where: short stacking energy: -70.543 Base-Backbone interact. energy: -0.011 local terms energy: -80.887469 where: bonds (distance) C4'-P energy: -13.011 bonds (distance) P-C4' energy: -15.138 flat angles C4'-P-C4' energy: -19.912 flat angles P-C4'-P energy: -10.204 tors. eta vs tors. theta energy: -22.623 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -260.230982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.230982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.911950 (E_RNA) where: Base-Base interactions energy: -179.394 where: short stacking energy: -73.985 Base-Backbone interact. energy: -0.092 local terms energy: -81.426279 where: bonds (distance) C4'-P energy: -12.839 bonds (distance) P-C4' energy: -14.533 flat angles C4'-P-C4' energy: -20.770 flat angles P-C4'-P energy: -8.221 tors. eta vs tors. theta energy: -25.063 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: 10, replica: 8 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -262.638080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.638080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.910382 (E_RNA) where: Base-Base interactions energy: -178.281 where: short stacking energy: -78.983 Base-Backbone interact. energy: -0.022 local terms energy: -84.607481 where: bonds (distance) C4'-P energy: -10.467 bonds (distance) P-C4' energy: -17.025 flat angles C4'-P-C4' energy: -19.128 flat angles P-C4'-P energy: -13.690 tors. eta vs tors. theta energy: -24.298 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: 1, replica: 6 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -300.030443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.030443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.565050 (E_RNA) where: Base-Base interactions energy: -203.084 where: short stacking energy: -87.829 Base-Backbone interact. energy: -0.095 local terms energy: -97.385452 where: bonds (distance) C4'-P energy: -17.522 bonds (distance) P-C4' energy: -17.680 flat angles C4'-P-C4' energy: -19.184 flat angles P-C4'-P energy: -16.316 tors. eta vs tors. theta energy: -26.683 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: 2, replica: 1 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -303.906562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.906562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.215580 (E_RNA) where: Base-Base interactions energy: -203.453 where: short stacking energy: -85.836 Base-Backbone interact. energy: -0.171 local terms energy: -100.591494 where: bonds (distance) C4'-P energy: -16.905 bonds (distance) P-C4' energy: -20.559 flat angles C4'-P-C4' energy: -21.168 flat angles P-C4'-P energy: -12.248 tors. eta vs tors. theta energy: -29.711 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: 379 Temperature: 1.000000 Total energy: -299.949941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.949941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.949941 (E_RNA) where: Base-Base interactions energy: -202.988 where: short stacking energy: -87.330 Base-Backbone interact. energy: -0.248 local terms energy: -96.714531 where: bonds (distance) C4'-P energy: -17.823 bonds (distance) P-C4' energy: -19.600 flat angles C4'-P-C4' energy: -21.622 flat angles P-C4'-P energy: -12.676 tors. eta vs tors. theta energy: -24.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -296.228444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.228444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.358211 (E_RNA) where: Base-Base interactions energy: -200.332 where: short stacking energy: -85.173 Base-Backbone interact. energy: -0.000 local terms energy: -96.025438 where: bonds (distance) C4'-P energy: -14.107 bonds (distance) P-C4' energy: -21.318 flat angles C4'-P-C4' energy: -19.612 flat angles P-C4'-P energy: -13.602 tors. eta vs tors. theta energy: -27.387 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -283.493857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.493857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.998435 (E_RNA) where: Base-Base interactions energy: -199.177 where: short stacking energy: -82.347 Base-Backbone interact. energy: -0.029 local terms energy: -84.792556 where: bonds (distance) C4'-P energy: -13.103 bonds (distance) P-C4' energy: -16.342 flat angles C4'-P-C4' energy: -17.127 flat angles P-C4'-P energy: -14.140 tors. eta vs tors. theta energy: -24.080 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -279.088114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.088114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.173199 (E_RNA) where: Base-Base interactions energy: -192.878 where: short stacking energy: -81.481 Base-Backbone interact. energy: -0.003 local terms energy: -86.292144 where: bonds (distance) C4'-P energy: -16.689 bonds (distance) P-C4' energy: -13.575 flat angles C4'-P-C4' energy: -18.840 flat angles P-C4'-P energy: -11.272 tors. eta vs tors. theta energy: -25.916 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -281.696021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.696021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.007443 (E_RNA) where: Base-Base interactions energy: -194.826 where: short stacking energy: -86.323 Base-Backbone interact. energy: -0.030 local terms energy: -87.151384 where: bonds (distance) C4'-P energy: -16.284 bonds (distance) P-C4' energy: -19.347 flat angles C4'-P-C4' energy: -16.106 flat angles P-C4'-P energy: -10.490 tors. eta vs tors. theta energy: -24.924 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -266.282457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.282457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.648716 (E_RNA) where: Base-Base interactions energy: -191.397 where: short stacking energy: -83.715 Base-Backbone interact. energy: 1.836 local terms energy: -77.087816 where: bonds (distance) C4'-P energy: -13.436 bonds (distance) P-C4' energy: -13.905 flat angles C4'-P-C4' energy: -11.647 flat angles P-C4'-P energy: -8.783 tors. eta vs tors. theta energy: -29.316 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: 4 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -273.903972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.903972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.134596 (E_RNA) where: Base-Base interactions energy: -188.845 where: short stacking energy: -82.232 Base-Backbone interact. energy: -0.386 local terms energy: -84.903981 where: bonds (distance) C4'-P energy: -18.220 bonds (distance) P-C4' energy: -14.309 flat angles C4'-P-C4' energy: -17.074 flat angles P-C4'-P energy: -10.529 tors. eta vs tors. theta energy: -24.772 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -263.645735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.645735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.657145 (E_RNA) where: Base-Base interactions energy: -179.117 where: short stacking energy: -71.665 Base-Backbone interact. energy: -0.032 local terms energy: -84.508383 where: bonds (distance) C4'-P energy: -15.848 bonds (distance) P-C4' energy: -17.840 flat angles C4'-P-C4' energy: -17.499 flat angles P-C4'-P energy: -9.572 tors. eta vs tors. theta energy: -23.749 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: 1, replica: 1 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -301.786950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.786950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.786950 (E_RNA) where: Base-Base interactions energy: -210.050 where: short stacking energy: -89.554 Base-Backbone interact. energy: -0.149 local terms energy: -91.587832 where: bonds (distance) C4'-P energy: -17.588 bonds (distance) P-C4' energy: -17.795 flat angles C4'-P-C4' energy: -17.985 flat angles P-C4'-P energy: -10.861 tors. eta vs tors. theta energy: -27.359 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -292.953661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.953661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.002470 (E_RNA) where: Base-Base interactions energy: -205.690 where: short stacking energy: -89.546 Base-Backbone interact. energy: -0.029 local terms energy: -87.282859 where: bonds (distance) C4'-P energy: -15.023 bonds (distance) P-C4' energy: -19.789 flat angles C4'-P-C4' energy: -17.299 flat angles P-C4'-P energy: -9.134 tors. eta vs tors. theta energy: -26.038 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: 10 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -289.137204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.137204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.521656 (E_RNA) where: Base-Base interactions energy: -201.246 where: short stacking energy: -87.839 Base-Backbone interact. energy: -0.004 local terms energy: -88.271630 where: bonds (distance) C4'-P energy: -15.910 bonds (distance) P-C4' energy: -16.215 flat angles C4'-P-C4' energy: -19.797 flat angles P-C4'-P energy: -11.745 tors. eta vs tors. theta energy: -24.604 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: 4, replica: 9 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -291.876495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.876495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.969424 (E_RNA) where: Base-Base interactions energy: -199.200 where: short stacking energy: -85.413 Base-Backbone interact. energy: -0.869 local terms energy: -91.899819 where: bonds (distance) C4'-P energy: -9.818 bonds (distance) P-C4' energy: -18.970 flat angles C4'-P-C4' energy: -22.222 flat angles P-C4'-P energy: -14.856 tors. eta vs tors. theta energy: -26.035 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -293.845564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.845564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.024480 (E_RNA) where: Base-Base interactions energy: -201.653 where: short stacking energy: -85.459 Base-Backbone interact. energy: -0.433 local terms energy: -91.938998 where: bonds (distance) C4'-P energy: -13.982 bonds (distance) P-C4' energy: -19.235 flat angles C4'-P-C4' energy: -19.975 flat angles P-C4'-P energy: -12.320 tors. eta vs tors. theta energy: -26.426 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -281.305551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.305551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.329887 (E_RNA) where: Base-Base interactions energy: -198.514 where: short stacking energy: -81.247 Base-Backbone interact. energy: -0.004 local terms energy: -82.812138 where: bonds (distance) C4'-P energy: -14.006 bonds (distance) P-C4' energy: -16.118 flat angles C4'-P-C4' energy: -15.101 flat angles P-C4'-P energy: -13.576 tors. eta vs tors. theta energy: -24.011 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: 7, replica: 5 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -278.220800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.220800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.307288 (E_RNA) where: Base-Base interactions energy: -191.803 where: short stacking energy: -87.070 Base-Backbone interact. energy: -0.390 local terms energy: -86.113446 where: bonds (distance) C4'-P energy: -15.364 bonds (distance) P-C4' energy: -17.612 flat angles C4'-P-C4' energy: -17.823 flat angles P-C4'-P energy: -9.020 tors. eta vs tors. theta energy: -26.294 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -279.198611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.198611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.489847 (E_RNA) where: Base-Base interactions energy: -188.970 where: short stacking energy: -79.436 Base-Backbone interact. energy: -0.589 local terms energy: -89.931032 where: bonds (distance) C4'-P energy: -15.956 bonds (distance) P-C4' energy: -17.351 flat angles C4'-P-C4' energy: -19.759 flat angles P-C4'-P energy: -7.961 tors. eta vs tors. theta energy: -28.905 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -271.690134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.690134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.846720 (E_RNA) where: Base-Base interactions energy: -191.579 where: short stacking energy: -81.520 Base-Backbone interact. energy: -0.014 local terms energy: -80.253794 where: bonds (distance) C4'-P energy: -17.681 bonds (distance) P-C4' energy: -9.698 flat angles C4'-P-C4' energy: -19.318 flat angles P-C4'-P energy: -7.957 tors. eta vs tors. theta energy: -25.599 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -263.400098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.400098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.744099 (E_RNA) where: Base-Base interactions energy: -180.000 where: short stacking energy: -76.907 Base-Backbone interact. energy: -0.039 local terms energy: -83.705048 where: bonds (distance) C4'-P energy: -19.965 bonds (distance) P-C4' energy: -11.920 flat angles C4'-P-C4' energy: -18.629 flat angles P-C4'-P energy: -11.628 tors. eta vs tors. theta energy: -21.563 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -303.910618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.910618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.956953 (E_RNA) where: Base-Base interactions energy: -211.784 where: short stacking energy: -89.718 Base-Backbone interact. energy: -0.011 local terms energy: -92.162694 where: bonds (distance) C4'-P energy: -20.386 bonds (distance) P-C4' energy: -16.709 flat angles C4'-P-C4' energy: -20.851 flat angles P-C4'-P energy: -3.399 tors. eta vs tors. theta energy: -30.818 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: 6 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -299.650427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.650427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.929277 (E_RNA) where: Base-Base interactions energy: -200.943 where: short stacking energy: -88.758 Base-Backbone interact. energy: -0.081 local terms energy: -98.905671 where: bonds (distance) C4'-P energy: -16.627 bonds (distance) P-C4' energy: -18.072 flat angles C4'-P-C4' energy: -20.424 flat angles P-C4'-P energy: -15.922 tors. eta vs tors. theta energy: -27.860 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -292.751930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.751930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.851628 (E_RNA) where: Base-Base interactions energy: -201.693 where: short stacking energy: -84.376 Base-Backbone interact. energy: -0.521 local terms energy: -90.637843 where: bonds (distance) C4'-P energy: -18.697 bonds (distance) P-C4' energy: -11.763 flat angles C4'-P-C4' energy: -19.715 flat angles P-C4'-P energy: -15.341 tors. eta vs tors. theta energy: -25.122 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -292.165274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.165274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.289387 (E_RNA) where: Base-Base interactions energy: -201.196 where: short stacking energy: -86.590 Base-Backbone interact. energy: -0.048 local terms energy: -91.045112 where: bonds (distance) C4'-P energy: -14.657 bonds (distance) P-C4' energy: -19.010 flat angles C4'-P-C4' energy: -20.872 flat angles P-C4'-P energy: -7.686 tors. eta vs tors. theta energy: -28.820 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -291.717146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.717146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.781567 (E_RNA) where: Base-Base interactions energy: -200.044 where: short stacking energy: -89.501 Base-Backbone interact. energy: -0.003 local terms energy: -91.734917 where: bonds (distance) C4'-P energy: -17.088 bonds (distance) P-C4' energy: -18.632 flat angles C4'-P-C4' energy: -18.447 flat angles P-C4'-P energy: -10.537 tors. eta vs tors. theta energy: -27.031 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -283.514063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.514063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.605476 (E_RNA) where: Base-Base interactions energy: -192.921 where: short stacking energy: -80.689 Base-Backbone interact. energy: -0.004 local terms energy: -90.680338 where: bonds (distance) C4'-P energy: -17.169 bonds (distance) P-C4' energy: -17.265 flat angles C4'-P-C4' energy: -17.943 flat angles P-C4'-P energy: -13.308 tors. eta vs tors. theta energy: -24.995 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -284.472232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.472232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.754610 (E_RNA) where: Base-Base interactions energy: -195.270 where: short stacking energy: -84.088 Base-Backbone interact. energy: 0.232 local terms energy: -89.717026 where: bonds (distance) C4'-P energy: -17.215 bonds (distance) P-C4' energy: -21.687 flat angles C4'-P-C4' energy: -17.616 flat angles P-C4'-P energy: -9.456 tors. eta vs tors. theta energy: -23.743 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -272.815799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.815799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.921083 (E_RNA) where: Base-Base interactions energy: -183.600 where: short stacking energy: -77.104 Base-Backbone interact. energy: -0.283 local terms energy: -89.038257 where: bonds (distance) C4'-P energy: -17.178 bonds (distance) P-C4' energy: -15.101 flat angles C4'-P-C4' energy: -20.871 flat angles P-C4'-P energy: -11.886 tors. eta vs tors. theta energy: -24.001 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -267.889739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.889739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.261142 (E_RNA) where: Base-Base interactions energy: -181.238 where: short stacking energy: -74.053 Base-Backbone interact. energy: -0.375 local terms energy: -86.648490 where: bonds (distance) C4'-P energy: -16.341 bonds (distance) P-C4' energy: -17.910 flat angles C4'-P-C4' energy: -17.647 flat angles P-C4'-P energy: -12.167 tors. eta vs tors. theta energy: -22.584 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -261.371231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.371231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.777894 (E_RNA) where: Base-Base interactions energy: -188.363 where: short stacking energy: -76.402 Base-Backbone interact. energy: -0.170 local terms energy: -73.244526 where: bonds (distance) C4'-P energy: -13.770 bonds (distance) P-C4' energy: -11.448 flat angles C4'-P-C4' energy: -13.369 flat angles P-C4'-P energy: -12.513 tors. eta vs tors. theta energy: -22.145 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: 1, replica: 6 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -303.952555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.952555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.055847 (E_RNA) where: Base-Base interactions energy: -205.119 where: short stacking energy: -90.048 Base-Backbone interact. energy: -0.077 local terms energy: -98.859559 where: bonds (distance) C4'-P energy: -16.706 bonds (distance) P-C4' energy: -20.824 flat angles C4'-P-C4' energy: -20.325 flat angles P-C4'-P energy: -14.555 tors. eta vs tors. theta energy: -26.451 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -299.143215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.143215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.164291 (E_RNA) where: Base-Base interactions energy: -201.423 where: short stacking energy: -85.781 Base-Backbone interact. energy: -0.001 local terms energy: -97.740457 where: bonds (distance) C4'-P energy: -16.743 bonds (distance) P-C4' energy: -16.399 flat angles C4'-P-C4' energy: -20.653 flat angles P-C4'-P energy: -15.214 tors. eta vs tors. theta energy: -28.731 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -292.004710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.004710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.083662 (E_RNA) where: Base-Base interactions energy: -206.276 where: short stacking energy: -86.476 Base-Backbone interact. energy: -0.002 local terms energy: -85.805113 where: bonds (distance) C4'-P energy: -14.232 bonds (distance) P-C4' energy: -16.918 flat angles C4'-P-C4' energy: -18.467 flat angles P-C4'-P energy: -10.652 tors. eta vs tors. theta energy: -25.537 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: 10 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -293.614039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.614039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.138615 (E_RNA) where: Base-Base interactions energy: -202.552 where: short stacking energy: -86.309 Base-Backbone interact. energy: -0.001 local terms energy: -91.585698 where: bonds (distance) C4'-P energy: -16.416 bonds (distance) P-C4' energy: -16.108 flat angles C4'-P-C4' energy: -17.124 flat angles P-C4'-P energy: -15.946 tors. eta vs tors. theta energy: -25.992 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: 2 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -282.038881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.038881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.213085 (E_RNA) where: Base-Base interactions energy: -197.617 where: short stacking energy: -81.329 Base-Backbone interact. energy: 1.499 local terms energy: -86.095586 where: bonds (distance) C4'-P energy: -16.139 bonds (distance) P-C4' energy: -14.938 flat angles C4'-P-C4' energy: -18.940 flat angles P-C4'-P energy: -14.302 tors. eta vs tors. theta energy: -21.776 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -279.473063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.473063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.973270 (E_RNA) where: Base-Base interactions energy: -188.392 where: short stacking energy: -79.738 Base-Backbone interact. energy: 0.055 local terms energy: -91.636571 where: bonds (distance) C4'-P energy: -16.200 bonds (distance) P-C4' energy: -18.953 flat angles C4'-P-C4' energy: -17.993 flat angles P-C4'-P energy: -14.774 tors. eta vs tors. theta energy: -23.717 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: 7, replica: 8 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -277.916712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.916712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.216084 (E_RNA) where: Base-Base interactions energy: -190.383 where: short stacking energy: -76.842 Base-Backbone interact. energy: -0.020 local terms energy: -87.813692 where: bonds (distance) C4'-P energy: -18.804 bonds (distance) P-C4' energy: -17.205 flat angles C4'-P-C4' energy: -19.399 flat angles P-C4'-P energy: -8.418 tors. eta vs tors. theta energy: -23.988 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: 382 Temperature: 1.250000 Total energy: -274.148282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.148282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.333225 (E_RNA) where: Base-Base interactions energy: -187.541 where: short stacking energy: -76.151 Base-Backbone interact. energy: -0.002 local terms energy: -86.790389 where: bonds (distance) C4'-P energy: -15.609 bonds (distance) P-C4' energy: -14.821 flat angles C4'-P-C4' energy: -19.518 flat angles P-C4'-P energy: -12.338 tors. eta vs tors. theta energy: -24.505 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -261.610531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.610531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.020932 (E_RNA) where: Base-Base interactions energy: -178.194 where: short stacking energy: -76.392 Base-Backbone interact. energy: -0.002 local terms energy: -83.825266 where: bonds (distance) C4'-P energy: -11.773 bonds (distance) P-C4' energy: -16.568 flat angles C4'-P-C4' energy: -18.950 flat angles P-C4'-P energy: -11.484 tors. eta vs tors. theta energy: -25.051 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -270.304789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.304789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.647539 (E_RNA) where: Base-Base interactions energy: -191.311 where: short stacking energy: -79.807 Base-Backbone interact. energy: -0.088 local terms energy: -79.247981 where: bonds (distance) C4'-P energy: -12.049 bonds (distance) P-C4' energy: -13.703 flat angles C4'-P-C4' energy: -14.751 flat angles P-C4'-P energy: -10.314 tors. eta vs tors. theta energy: -28.430 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: 1, replica: 6 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -309.993408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.993408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.007383 (E_RNA) where: Base-Base interactions energy: -211.535 where: short stacking energy: -89.660 Base-Backbone interact. energy: -0.550 local terms energy: -97.922080 where: bonds (distance) C4'-P energy: -19.944 bonds (distance) P-C4' energy: -16.311 flat angles C4'-P-C4' energy: -19.149 flat angles P-C4'-P energy: -13.370 tors. eta vs tors. theta energy: -29.148 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -296.410522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.410522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.500074 (E_RNA) where: Base-Base interactions energy: -208.048 where: short stacking energy: -91.303 Base-Backbone interact. energy: -0.022 local terms energy: -88.430261 where: bonds (distance) C4'-P energy: -15.843 bonds (distance) P-C4' energy: -15.429 flat angles C4'-P-C4' energy: -20.755 flat angles P-C4'-P energy: -8.253 tors. eta vs tors. theta energy: -28.150 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: 1 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -296.625922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.625922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.837544 (E_RNA) where: Base-Base interactions energy: -199.903 where: short stacking energy: -88.582 Base-Backbone interact. energy: 0.403 local terms energy: -97.337667 where: bonds (distance) C4'-P energy: -18.586 bonds (distance) P-C4' energy: -19.507 flat angles C4'-P-C4' energy: -18.826 flat angles P-C4'-P energy: -14.866 tors. eta vs tors. theta energy: -25.552 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: 10 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -288.027623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.027623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.534132 (E_RNA) where: Base-Base interactions energy: -193.128 where: short stacking energy: -87.189 Base-Backbone interact. energy: -0.001 local terms energy: -95.405589 where: bonds (distance) C4'-P energy: -15.798 bonds (distance) P-C4' energy: -16.496 flat angles C4'-P-C4' energy: -22.412 flat angles P-C4'-P energy: -14.778 tors. eta vs tors. theta energy: -25.922 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: 2 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -298.776748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.776748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.960170 (E_RNA) where: Base-Base interactions energy: -208.120 where: short stacking energy: -88.373 Base-Backbone interact. energy: -0.194 local terms energy: -90.645480 where: bonds (distance) C4'-P energy: -17.308 bonds (distance) P-C4' energy: -18.400 flat angles C4'-P-C4' energy: -17.862 flat angles P-C4'-P energy: -12.027 tors. eta vs tors. theta energy: -25.050 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -286.094184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.094184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.235598 (E_RNA) where: Base-Base interactions energy: -198.482 where: short stacking energy: -88.446 Base-Backbone interact. energy: -0.006 local terms energy: -87.748018 where: bonds (distance) C4'-P energy: -15.227 bonds (distance) P-C4' energy: -15.457 flat angles C4'-P-C4' energy: -20.093 flat angles P-C4'-P energy: -11.013 tors. eta vs tors. theta energy: -25.957 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -273.832355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.832355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.963119 (E_RNA) where: Base-Base interactions energy: -197.520 where: short stacking energy: -82.419 Base-Backbone interact. energy: -0.264 local terms energy: -76.179268 where: bonds (distance) C4'-P energy: -17.429 bonds (distance) P-C4' energy: -14.456 flat angles C4'-P-C4' energy: -12.767 flat angles P-C4'-P energy: -8.043 tors. eta vs tors. theta energy: -23.484 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: 4 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -281.944823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.944823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.038334 (E_RNA) where: Base-Base interactions energy: -190.563 where: short stacking energy: -83.894 Base-Backbone interact. energy: -0.616 local terms energy: -90.859613 where: bonds (distance) C4'-P energy: -15.145 bonds (distance) P-C4' energy: -16.622 flat angles C4'-P-C4' energy: -18.405 flat angles P-C4'-P energy: -15.730 tors. eta vs tors. theta energy: -24.958 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: 5 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -261.247240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.247240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.691295 (E_RNA) where: Base-Base interactions energy: -179.077 where: short stacking energy: -76.422 Base-Backbone interact. energy: -0.004 local terms energy: -82.609830 where: bonds (distance) C4'-P energy: -12.876 bonds (distance) P-C4' energy: -17.311 flat angles C4'-P-C4' energy: -15.186 flat angles P-C4'-P energy: -13.594 tors. eta vs tors. theta energy: -23.643 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -236.753542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.753542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.083190 (E_RNA) where: Base-Base interactions energy: -170.306 where: short stacking energy: -68.471 Base-Backbone interact. energy: -0.240 local terms energy: -66.537538 where: bonds (distance) C4'-P energy: -4.254 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -12.883 flat angles P-C4'-P energy: -6.705 tors. eta vs tors. theta energy: -23.444 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: 1, replica: 3 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -305.351175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.351175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.673760 (E_RNA) where: Base-Base interactions energy: -207.228 where: short stacking energy: -90.617 Base-Backbone interact. energy: -0.158 local terms energy: -98.287270 where: bonds (distance) C4'-P energy: -21.205 bonds (distance) P-C4' energy: -17.986 flat angles C4'-P-C4' energy: -18.438 flat angles P-C4'-P energy: -11.779 tors. eta vs tors. theta energy: -28.879 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -303.240938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.240938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.240938 (E_RNA) where: Base-Base interactions energy: -208.637 where: short stacking energy: -89.551 Base-Backbone interact. energy: -0.630 local terms energy: -93.973622 where: bonds (distance) C4'-P energy: -19.116 bonds (distance) P-C4' energy: -18.033 flat angles C4'-P-C4' energy: -19.285 flat angles P-C4'-P energy: -8.511 tors. eta vs tors. theta energy: -29.029 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -296.283773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.283773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.429611 (E_RNA) where: Base-Base interactions energy: -205.198 where: short stacking energy: -86.445 Base-Backbone interact. energy: -0.317 local terms energy: -90.913657 where: bonds (distance) C4'-P energy: -20.535 bonds (distance) P-C4' energy: -14.233 flat angles C4'-P-C4' energy: -18.868 flat angles P-C4'-P energy: -9.783 tors. eta vs tors. theta energy: -27.495 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -289.798999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.798999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.173237 (E_RNA) where: Base-Base interactions energy: -197.994 where: short stacking energy: -82.449 Base-Backbone interact. energy: -0.094 local terms energy: -92.084918 where: bonds (distance) C4'-P energy: -18.982 bonds (distance) P-C4' energy: -17.909 flat angles C4'-P-C4' energy: -17.958 flat angles P-C4'-P energy: -11.560 tors. eta vs tors. theta energy: -25.676 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -286.490210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.490210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.778364 (E_RNA) where: Base-Base interactions energy: -192.998 where: short stacking energy: -83.399 Base-Backbone interact. energy: -0.705 local terms energy: -93.075250 where: bonds (distance) C4'-P energy: -19.361 bonds (distance) P-C4' energy: -15.628 flat angles C4'-P-C4' energy: -22.017 flat angles P-C4'-P energy: -12.071 tors. eta vs tors. theta energy: -23.999 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -278.520050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.520050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.948388 (E_RNA) where: Base-Base interactions energy: -195.874 where: short stacking energy: -88.076 Base-Backbone interact. energy: -0.002 local terms energy: -83.072845 where: bonds (distance) C4'-P energy: -12.218 bonds (distance) P-C4' energy: -17.683 flat angles C4'-P-C4' energy: -17.683 flat angles P-C4'-P energy: -12.371 tors. eta vs tors. theta energy: -23.119 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -279.003887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.003887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.149441 (E_RNA) where: Base-Base interactions energy: -194.084 where: short stacking energy: -80.345 Base-Backbone interact. energy: -0.001 local terms energy: -85.064450 where: bonds (distance) C4'-P energy: -14.960 bonds (distance) P-C4' energy: -15.235 flat angles C4'-P-C4' energy: -18.475 flat angles P-C4'-P energy: -11.888 tors. eta vs tors. theta energy: -24.506 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -269.619026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.619026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.689820 (E_RNA) where: Base-Base interactions energy: -200.737 where: short stacking energy: -85.030 Base-Backbone interact. energy: -0.303 local terms energy: -68.649765 where: bonds (distance) C4'-P energy: -14.817 bonds (distance) P-C4' energy: -5.240 flat angles C4'-P-C4' energy: -15.419 flat angles P-C4'-P energy: -8.381 tors. eta vs tors. theta energy: -24.792 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: 9, replica: 7 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -259.664780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.664780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.843055 (E_RNA) where: Base-Base interactions energy: -181.732 where: short stacking energy: -75.897 Base-Backbone interact. energy: -0.027 local terms energy: -78.084291 where: bonds (distance) C4'-P energy: -11.891 bonds (distance) P-C4' energy: -18.389 flat angles C4'-P-C4' energy: -17.956 flat angles P-C4'-P energy: -8.491 tors. eta vs tors. theta energy: -21.357 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -225.056067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.056067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.133409 (E_RNA) where: Base-Base interactions energy: -157.889 where: short stacking energy: -71.106 Base-Backbone interact. energy: -0.008 local terms energy: -68.235797 where: bonds (distance) C4'-P energy: -16.063 bonds (distance) P-C4' energy: -13.793 flat angles C4'-P-C4' energy: -13.305 flat angles P-C4'-P energy: -3.360 tors. eta vs tors. theta energy: -21.715 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -298.982145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.982145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.109925 (E_RNA) where: Base-Base interactions energy: -206.228 where: short stacking energy: -89.214 Base-Backbone interact. energy: -0.088 local terms energy: -92.793450 where: bonds (distance) C4'-P energy: -17.344 bonds (distance) P-C4' energy: -16.089 flat angles C4'-P-C4' energy: -20.482 flat angles P-C4'-P energy: -12.251 tors. eta vs tors. theta energy: -26.627 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: 10 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -292.814436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.814436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.906123 (E_RNA) where: Base-Base interactions energy: -204.633 where: short stacking energy: -89.203 Base-Backbone interact. energy: -0.045 local terms energy: -88.228211 where: bonds (distance) C4'-P energy: -13.705 bonds (distance) P-C4' energy: -17.196 flat angles C4'-P-C4' energy: -18.230 flat angles P-C4'-P energy: -11.969 tors. eta vs tors. theta energy: -27.128 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -290.674437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.674437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.947599 (E_RNA) where: Base-Base interactions energy: -203.339 where: short stacking energy: -90.609 Base-Backbone interact. energy: -0.000 local terms energy: -87.608144 where: bonds (distance) C4'-P energy: -14.224 bonds (distance) P-C4' energy: -14.664 flat angles C4'-P-C4' energy: -17.342 flat angles P-C4'-P energy: -15.455 tors. eta vs tors. theta energy: -25.924 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -283.846376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.846376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.075750 (E_RNA) where: Base-Base interactions energy: -193.510 where: short stacking energy: -84.661 Base-Backbone interact. energy: -0.134 local terms energy: -90.431801 where: bonds (distance) C4'-P energy: -18.565 bonds (distance) P-C4' energy: -16.012 flat angles C4'-P-C4' energy: -18.163 flat angles P-C4'-P energy: -11.938 tors. eta vs tors. theta energy: -25.754 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -287.102623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.102623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.513231 (E_RNA) where: Base-Base interactions energy: -204.683 where: short stacking energy: -88.977 Base-Backbone interact. energy: -0.170 local terms energy: -82.660010 where: bonds (distance) C4'-P energy: -13.909 bonds (distance) P-C4' energy: -13.980 flat angles C4'-P-C4' energy: -16.704 flat angles P-C4'-P energy: -9.462 tors. eta vs tors. theta energy: -28.605 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -285.851836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.851836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.129650 (E_RNA) where: Base-Base interactions energy: -199.604 where: short stacking energy: -86.576 Base-Backbone interact. energy: -0.000 local terms energy: -86.525236 where: bonds (distance) C4'-P energy: -16.918 bonds (distance) P-C4' energy: -16.768 flat angles C4'-P-C4' energy: -18.897 flat angles P-C4'-P energy: -9.825 tors. eta vs tors. theta energy: -24.118 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: 2 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -276.470329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.470329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.680010 (E_RNA) where: Base-Base interactions energy: -192.057 where: short stacking energy: -80.785 Base-Backbone interact. energy: -0.006 local terms energy: -84.617407 where: bonds (distance) C4'-P energy: -18.250 bonds (distance) P-C4' energy: -14.032 flat angles C4'-P-C4' energy: -17.452 flat angles P-C4'-P energy: -10.451 tors. eta vs tors. theta energy: -24.433 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -270.565448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.565448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.657673 (E_RNA) where: Base-Base interactions energy: -189.888 where: short stacking energy: -76.746 Base-Backbone interact. energy: -0.158 local terms energy: -80.611994 where: bonds (distance) C4'-P energy: -14.789 bonds (distance) P-C4' energy: -17.255 flat angles C4'-P-C4' energy: -13.299 flat angles P-C4'-P energy: -8.166 tors. eta vs tors. theta energy: -27.104 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -273.644786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.644786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.825508 (E_RNA) where: Base-Base interactions energy: -190.294 where: short stacking energy: -82.097 Base-Backbone interact. energy: -0.632 local terms energy: -82.900400 where: bonds (distance) C4'-P energy: -18.569 bonds (distance) P-C4' energy: -8.611 flat angles C4'-P-C4' energy: -18.254 flat angles P-C4'-P energy: -12.327 tors. eta vs tors. theta energy: -25.139 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: 10, replica: 5 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -252.765858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.765858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.923907 (E_RNA) where: Base-Base interactions energy: -177.768 where: short stacking energy: -72.787 Base-Backbone interact. energy: -0.001 local terms energy: -75.154609 where: bonds (distance) C4'-P energy: -11.182 bonds (distance) P-C4' energy: -13.683 flat angles C4'-P-C4' energy: -16.681 flat angles P-C4'-P energy: -6.657 tors. eta vs tors. theta energy: -26.952 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: 1, replica: 10 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -308.294800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.294800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.467386 (E_RNA) where: Base-Base interactions energy: -205.774 where: short stacking energy: -90.808 Base-Backbone interact. energy: -0.121 local terms energy: -102.572357 where: bonds (distance) C4'-P energy: -20.954 bonds (distance) P-C4' energy: -20.225 flat angles C4'-P-C4' energy: -19.197 flat angles P-C4'-P energy: -13.558 tors. eta vs tors. theta energy: -28.639 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: 3 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -296.695006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.695006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.055498 (E_RNA) where: Base-Base interactions energy: -199.939 where: short stacking energy: -84.846 Base-Backbone interact. energy: -0.632 local terms energy: -96.484806 where: bonds (distance) C4'-P energy: -13.451 bonds (distance) P-C4' energy: -20.323 flat angles C4'-P-C4' energy: -21.462 flat angles P-C4'-P energy: -13.961 tors. eta vs tors. theta energy: -27.287 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: 3, replica: 8 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -295.899127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.899127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.987167 (E_RNA) where: Base-Base interactions energy: -205.412 where: short stacking energy: -87.441 Base-Backbone interact. energy: -0.003 local terms energy: -90.571712 where: bonds (distance) C4'-P energy: -15.033 bonds (distance) P-C4' energy: -15.046 flat angles C4'-P-C4' energy: -20.588 flat angles P-C4'-P energy: -14.924 tors. eta vs tors. theta energy: -24.980 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: 6 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -289.239170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.239170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.348875 (E_RNA) where: Base-Base interactions energy: -203.023 where: short stacking energy: -89.734 Base-Backbone interact. energy: 2.723 local terms energy: -89.048667 where: bonds (distance) C4'-P energy: -17.472 bonds (distance) P-C4' energy: -17.628 flat angles C4'-P-C4' energy: -17.873 flat angles P-C4'-P energy: -11.751 tors. eta vs tors. theta energy: -24.324 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: 4 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -285.235488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.235488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.427779 (E_RNA) where: Base-Base interactions energy: -198.319 where: short stacking energy: -89.089 Base-Backbone interact. energy: -0.001 local terms energy: -87.107524 where: bonds (distance) C4'-P energy: -14.292 bonds (distance) P-C4' energy: -14.540 flat angles C4'-P-C4' energy: -19.993 flat angles P-C4'-P energy: -12.791 tors. eta vs tors. theta energy: -25.491 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -279.821753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.821753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.866854 (E_RNA) where: Base-Base interactions energy: -196.577 where: short stacking energy: -79.195 Base-Backbone interact. energy: -0.067 local terms energy: -83.223818 where: bonds (distance) C4'-P energy: -15.626 bonds (distance) P-C4' energy: -11.743 flat angles C4'-P-C4' energy: -17.658 flat angles P-C4'-P energy: -12.592 tors. eta vs tors. theta energy: -25.604 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: 7, replica: 2 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -273.476037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.476037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.639542 (E_RNA) where: Base-Base interactions energy: -187.028 where: short stacking energy: -76.879 Base-Backbone interact. energy: -0.249 local terms energy: -86.363186 where: bonds (distance) C4'-P energy: -12.065 bonds (distance) P-C4' energy: -18.646 flat angles C4'-P-C4' energy: -17.065 flat angles P-C4'-P energy: -12.320 tors. eta vs tors. theta energy: -26.268 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: 7 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -275.153077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.153077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.389340 (E_RNA) where: Base-Base interactions energy: -191.549 where: short stacking energy: -79.113 Base-Backbone interact. energy: -0.005 local terms energy: -83.835882 where: bonds (distance) C4'-P energy: -17.180 bonds (distance) P-C4' energy: -19.271 flat angles C4'-P-C4' energy: -15.596 flat angles P-C4'-P energy: -3.644 tors. eta vs tors. theta energy: -28.144 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: 5 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -266.268111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.268111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.423701 (E_RNA) where: Base-Base interactions energy: -186.975 where: short stacking energy: -80.361 Base-Backbone interact. energy: -0.158 local terms energy: -79.291560 where: bonds (distance) C4'-P energy: -12.603 bonds (distance) P-C4' energy: -13.566 flat angles C4'-P-C4' energy: -17.380 flat angles P-C4'-P energy: -9.413 tors. eta vs tors. theta energy: -26.328 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: 10, replica: 9 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -256.273225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.273225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.555253 (E_RNA) where: Base-Base interactions energy: -183.468 where: short stacking energy: -76.447 Base-Backbone interact. energy: -0.401 local terms energy: -72.686409 where: bonds (distance) C4'-P energy: -10.902 bonds (distance) P-C4' energy: -14.516 flat angles C4'-P-C4' energy: -14.417 flat angles P-C4'-P energy: -7.701 tors. eta vs tors. theta energy: -25.150 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: 10 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -304.509753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.509753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.613304 (E_RNA) where: Base-Base interactions energy: -201.731 where: short stacking energy: -88.801 Base-Backbone interact. energy: -0.001 local terms energy: -102.880929 where: bonds (distance) C4'-P energy: -16.452 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -20.323 flat angles P-C4'-P energy: -16.642 tors. eta vs tors. theta energy: -27.947 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -298.242541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.242541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.317640 (E_RNA) where: Base-Base interactions energy: -201.358 where: short stacking energy: -86.689 Base-Backbone interact. energy: -0.315 local terms energy: -96.644813 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -18.539 flat angles C4'-P-C4' energy: -18.994 flat angles P-C4'-P energy: -11.793 tors. eta vs tors. theta energy: -27.509 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: 3, replica: 8 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -294.346748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.346748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.349378 (E_RNA) where: Base-Base interactions energy: -200.111 where: short stacking energy: -82.493 Base-Backbone interact. energy: -0.177 local terms energy: -94.061176 where: bonds (distance) C4'-P energy: -17.489 bonds (distance) P-C4' energy: -14.383 flat angles C4'-P-C4' energy: -21.700 flat angles P-C4'-P energy: -12.142 tors. eta vs tors. theta energy: -28.346 Dist. restrs. and SS energy: 0.003 (S_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: 387 Temperature: 1.050000 Total energy: -290.588920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.588920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.997610 (E_RNA) where: Base-Base interactions energy: -199.480 where: short stacking energy: -85.054 Base-Backbone interact. energy: -0.005 local terms energy: -91.512420 where: bonds (distance) C4'-P energy: -15.475 bonds (distance) P-C4' energy: -18.030 flat angles C4'-P-C4' energy: -17.994 flat angles P-C4'-P energy: -13.777 tors. eta vs tors. theta energy: -26.237 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -286.609357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.609357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.609357 (E_RNA) where: Base-Base interactions energy: -198.715 where: short stacking energy: -84.444 Base-Backbone interact. energy: -0.101 local terms energy: -87.792734 where: bonds (distance) C4'-P energy: -16.534 bonds (distance) P-C4' energy: -13.681 flat angles C4'-P-C4' energy: -20.205 flat angles P-C4'-P energy: -11.271 tors. eta vs tors. theta energy: -26.101 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: 6, replica: 2 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -278.412922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.412922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.436296 (E_RNA) where: Base-Base interactions energy: -190.181 where: short stacking energy: -82.544 Base-Backbone interact. energy: 0.529 local terms energy: -88.783561 where: bonds (distance) C4'-P energy: -15.849 bonds (distance) P-C4' energy: -17.885 flat angles C4'-P-C4' energy: -19.496 flat angles P-C4'-P energy: -10.437 tors. eta vs tors. theta energy: -25.116 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -279.008468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.008468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.311232 (E_RNA) where: Base-Base interactions energy: -193.439 where: short stacking energy: -85.459 Base-Backbone interact. energy: -0.004 local terms energy: -85.868027 where: bonds (distance) C4'-P energy: -17.567 bonds (distance) P-C4' energy: -11.651 flat angles C4'-P-C4' energy: -18.790 flat angles P-C4'-P energy: -12.225 tors. eta vs tors. theta energy: -25.635 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: 7 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -277.076386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.076386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.538168 (E_RNA) where: Base-Base interactions energy: -186.436 where: short stacking energy: -80.218 Base-Backbone interact. energy: -0.368 local terms energy: -90.734122 where: bonds (distance) C4'-P energy: -16.619 bonds (distance) P-C4' energy: -17.854 flat angles C4'-P-C4' energy: -18.862 flat angles P-C4'-P energy: -9.086 tors. eta vs tors. theta energy: -28.314 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -260.365836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.365836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.646874 (E_RNA) where: Base-Base interactions energy: -185.092 where: short stacking energy: -76.343 Base-Backbone interact. energy: -0.293 local terms energy: -75.261276 where: bonds (distance) C4'-P energy: -14.267 bonds (distance) P-C4' energy: -17.215 flat angles C4'-P-C4' energy: -17.699 flat angles P-C4'-P energy: -1.493 tors. eta vs tors. theta energy: -24.587 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -264.648951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.648951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.725843 (E_RNA) where: Base-Base interactions energy: -190.295 where: short stacking energy: -83.360 Base-Backbone interact. energy: -0.421 local terms energy: -74.009879 where: bonds (distance) C4'-P energy: -13.236 bonds (distance) P-C4' energy: -12.164 flat angles C4'-P-C4' energy: -16.561 flat angles P-C4'-P energy: -5.475 tors. eta vs tors. theta energy: -26.575 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: 1, replica: 10 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -303.235626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.235626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.305004 (E_RNA) where: Base-Base interactions energy: -211.120 where: short stacking energy: -90.745 Base-Backbone interact. energy: 0.031 local terms energy: -92.215415 where: bonds (distance) C4'-P energy: -17.819 bonds (distance) P-C4' energy: -13.217 flat angles C4'-P-C4' energy: -21.466 flat angles P-C4'-P energy: -12.846 tors. eta vs tors. theta energy: -26.867 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: 388 Temperature: 0.950000 Total energy: -298.327496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.327496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.367100 (E_RNA) where: Base-Base interactions energy: -202.173 where: short stacking energy: -89.096 Base-Backbone interact. energy: 0.883 local terms energy: -97.077291 where: bonds (distance) C4'-P energy: -18.958 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -22.543 flat angles P-C4'-P energy: -11.893 tors. eta vs tors. theta energy: -24.409 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: 6 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -293.100208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.100208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.417539 (E_RNA) where: Base-Base interactions energy: -202.792 where: short stacking energy: -85.567 Base-Backbone interact. energy: 0.547 local terms energy: -91.172405 where: bonds (distance) C4'-P energy: -15.367 bonds (distance) P-C4' energy: -19.595 flat angles C4'-P-C4' energy: -17.121 flat angles P-C4'-P energy: -11.085 tors. eta vs tors. theta energy: -28.004 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: 8 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -289.903342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.903342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.004497 (E_RNA) where: Base-Base interactions energy: -195.149 where: short stacking energy: -86.646 Base-Backbone interact. energy: -0.001 local terms energy: -94.854991 where: bonds (distance) C4'-P energy: -18.250 bonds (distance) P-C4' energy: -17.561 flat angles C4'-P-C4' energy: -18.666 flat angles P-C4'-P energy: -13.870 tors. eta vs tors. theta energy: -26.508 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -287.212811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.212811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.349038 (E_RNA) where: Base-Base interactions energy: -198.088 where: short stacking energy: -83.462 Base-Backbone interact. energy: -0.600 local terms energy: -88.660252 where: bonds (distance) C4'-P energy: -13.212 bonds (distance) P-C4' energy: -16.900 flat angles C4'-P-C4' energy: -20.308 flat angles P-C4'-P energy: -15.108 tors. eta vs tors. theta energy: -23.133 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -277.519823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.519823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.578892 (E_RNA) where: Base-Base interactions energy: -189.872 where: short stacking energy: -80.007 Base-Backbone interact. energy: -0.006 local terms energy: -87.700807 where: bonds (distance) C4'-P energy: -18.892 bonds (distance) P-C4' energy: -15.004 flat angles C4'-P-C4' energy: -16.142 flat angles P-C4'-P energy: -9.600 tors. eta vs tors. theta energy: -28.063 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: 7, replica: 7 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -276.298026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.298026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.203708 (E_RNA) where: Base-Base interactions energy: -186.959 where: short stacking energy: -81.575 Base-Backbone interact. energy: -0.124 local terms energy: -90.121293 where: bonds (distance) C4'-P energy: -18.397 bonds (distance) P-C4' energy: -16.630 flat angles C4'-P-C4' energy: -16.892 flat angles P-C4'-P energy: -12.403 tors. eta vs tors. theta energy: -25.799 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -278.398112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.398112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.659145 (E_RNA) where: Base-Base interactions energy: -189.144 where: short stacking energy: -80.431 Base-Backbone interact. energy: -0.003 local terms energy: -89.512031 where: bonds (distance) C4'-P energy: -14.475 bonds (distance) P-C4' energy: -15.806 flat angles C4'-P-C4' energy: -19.035 flat angles P-C4'-P energy: -13.569 tors. eta vs tors. theta energy: -26.627 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -274.369624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.369624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.683233 (E_RNA) where: Base-Base interactions energy: -199.302 where: short stacking energy: -88.379 Base-Backbone interact. energy: -0.207 local terms energy: -75.174081 where: bonds (distance) C4'-P energy: -10.630 bonds (distance) P-C4' energy: -11.710 flat angles C4'-P-C4' energy: -16.727 flat angles P-C4'-P energy: -10.812 tors. eta vs tors. theta energy: -25.295 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -239.551443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.551443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.494754 (E_RNA) where: Base-Base interactions energy: -163.169 where: short stacking energy: -67.269 Base-Backbone interact. energy: -0.010 local terms energy: -77.315638 where: bonds (distance) C4'-P energy: -14.383 bonds (distance) P-C4' energy: -18.933 flat angles C4'-P-C4' energy: -13.640 flat angles P-C4'-P energy: -8.868 tors. eta vs tors. theta energy: -21.491 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -299.768621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.768621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.859636 (E_RNA) where: Base-Base interactions energy: -198.645 where: short stacking energy: -85.720 Base-Backbone interact. energy: -0.001 local terms energy: -101.214505 where: bonds (distance) C4'-P energy: -18.825 bonds (distance) P-C4' energy: -19.450 flat angles C4'-P-C4' energy: -20.767 flat angles P-C4'-P energy: -14.233 tors. eta vs tors. theta energy: -27.939 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -294.041712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.041712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.268800 (E_RNA) where: Base-Base interactions energy: -199.113 where: short stacking energy: -81.167 Base-Backbone interact. energy: -1.383 local terms energy: -93.773298 where: bonds (distance) C4'-P energy: -16.245 bonds (distance) P-C4' energy: -20.352 flat angles C4'-P-C4' energy: -17.198 flat angles P-C4'-P energy: -14.555 tors. eta vs tors. theta energy: -25.424 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -293.942497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.942497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.004620 (E_RNA) where: Base-Base interactions energy: -199.062 where: short stacking energy: -88.515 Base-Backbone interact. energy: -0.049 local terms energy: -94.893536 where: bonds (distance) C4'-P energy: -19.212 bonds (distance) P-C4' energy: -18.882 flat angles C4'-P-C4' energy: -19.807 flat angles P-C4'-P energy: -12.437 tors. eta vs tors. theta energy: -24.556 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -294.972268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.972268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.165268 (E_RNA) where: Base-Base interactions energy: -198.182 where: short stacking energy: -83.130 Base-Backbone interact. energy: -0.323 local terms energy: -96.661053 where: bonds (distance) C4'-P energy: -15.236 bonds (distance) P-C4' energy: -20.150 flat angles C4'-P-C4' energy: -20.385 flat angles P-C4'-P energy: -13.151 tors. eta vs tors. theta energy: -27.739 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -289.026082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.026082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.095380 (E_RNA) where: Base-Base interactions energy: -197.976 where: short stacking energy: -86.050 Base-Backbone interact. energy: -0.007 local terms energy: -91.112787 where: bonds (distance) C4'-P energy: -15.119 bonds (distance) P-C4' energy: -18.688 flat angles C4'-P-C4' energy: -18.350 flat angles P-C4'-P energy: -12.534 tors. eta vs tors. theta energy: -26.422 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -285.563301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.563301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.147230 (E_RNA) where: Base-Base interactions energy: -200.755 where: short stacking energy: -82.139 Base-Backbone interact. energy: -0.014 local terms energy: -85.378733 where: bonds (distance) C4'-P energy: -16.723 bonds (distance) P-C4' energy: -14.373 flat angles C4'-P-C4' energy: -19.307 flat angles P-C4'-P energy: -10.205 tors. eta vs tors. theta energy: -24.770 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -270.825505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.825505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.980834 (E_RNA) where: Base-Base interactions energy: -190.854 where: short stacking energy: -81.028 Base-Backbone interact. energy: -0.323 local terms energy: -79.803049 where: bonds (distance) C4'-P energy: -13.067 bonds (distance) P-C4' energy: -17.610 flat angles C4'-P-C4' energy: -17.398 flat angles P-C4'-P energy: -8.466 tors. eta vs tors. theta energy: -23.263 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: 1 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -273.782892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.782892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.894603 (E_RNA) where: Base-Base interactions energy: -188.136 where: short stacking energy: -78.586 Base-Backbone interact. energy: -0.134 local terms energy: -85.623948 where: bonds (distance) C4'-P energy: -14.006 bonds (distance) P-C4' energy: -15.822 flat angles C4'-P-C4' energy: -16.190 flat angles P-C4'-P energy: -14.191 tors. eta vs tors. theta energy: -25.415 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: 9 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -274.381993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.381993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.561796 (E_RNA) where: Base-Base interactions energy: -192.491 where: short stacking energy: -80.833 Base-Backbone interact. energy: -0.397 local terms energy: -81.673318 where: bonds (distance) C4'-P energy: -15.376 bonds (distance) P-C4' energy: -14.032 flat angles C4'-P-C4' energy: -16.453 flat angles P-C4'-P energy: -11.528 tors. eta vs tors. theta energy: -24.285 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -257.339806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.339806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.710557 (E_RNA) where: Base-Base interactions energy: -180.400 where: short stacking energy: -74.571 Base-Backbone interact. energy: -0.194 local terms energy: -77.117007 where: bonds (distance) C4'-P energy: -15.580 bonds (distance) P-C4' energy: -19.512 flat angles C4'-P-C4' energy: -13.196 flat angles P-C4'-P energy: -7.107 tors. eta vs tors. theta energy: -21.722 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -304.041525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.041525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.184709 (E_RNA) where: Base-Base interactions energy: -202.992 where: short stacking energy: -88.717 Base-Backbone interact. energy: -0.093 local terms energy: -101.100097 where: bonds (distance) C4'-P energy: -18.175 bonds (distance) P-C4' energy: -19.507 flat angles C4'-P-C4' energy: -22.196 flat angles P-C4'-P energy: -12.755 tors. eta vs tors. theta energy: -28.467 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -302.547514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.547514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.757733 (E_RNA) where: Base-Base interactions energy: -204.863 where: short stacking energy: -90.606 Base-Backbone interact. energy: -0.009 local terms energy: -97.885775 where: bonds (distance) C4'-P energy: -17.253 bonds (distance) P-C4' energy: -18.245 flat angles C4'-P-C4' energy: -19.979 flat angles P-C4'-P energy: -12.753 tors. eta vs tors. theta energy: -29.657 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -292.131587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.131587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.530057 (E_RNA) where: Base-Base interactions energy: -200.096 where: short stacking energy: -88.444 Base-Backbone interact. energy: -0.128 local terms energy: -92.306488 where: bonds (distance) C4'-P energy: -17.890 bonds (distance) P-C4' energy: -20.094 flat angles C4'-P-C4' energy: -18.199 flat angles P-C4'-P energy: -11.261 tors. eta vs tors. theta energy: -24.862 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -293.677594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.677594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.741487 (E_RNA) where: Base-Base interactions energy: -205.110 where: short stacking energy: -85.845 Base-Backbone interact. energy: -0.002 local terms energy: -88.628921 where: bonds (distance) C4'-P energy: -17.174 bonds (distance) P-C4' energy: -12.233 flat angles C4'-P-C4' energy: -19.410 flat angles P-C4'-P energy: -12.018 tors. eta vs tors. theta energy: -27.793 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -279.638377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.638377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.115865 (E_RNA) where: Base-Base interactions energy: -197.832 where: short stacking energy: -85.522 Base-Backbone interact. energy: -0.001 local terms energy: -82.283127 where: bonds (distance) C4'-P energy: -15.501 bonds (distance) P-C4' energy: -12.431 flat angles C4'-P-C4' energy: -18.533 flat angles P-C4'-P energy: -10.748 tors. eta vs tors. theta energy: -25.069 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: 8 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -279.484276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.484276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.555650 (E_RNA) where: Base-Base interactions energy: -193.806 where: short stacking energy: -79.272 Base-Backbone interact. energy: 0.754 local terms energy: -86.503496 where: bonds (distance) C4'-P energy: -14.959 bonds (distance) P-C4' energy: -17.668 flat angles C4'-P-C4' energy: -16.713 flat angles P-C4'-P energy: -12.180 tors. eta vs tors. theta energy: -24.984 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -282.368170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.368170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.673651 (E_RNA) where: Base-Base interactions energy: -196.631 where: short stacking energy: -87.663 Base-Backbone interact. energy: -0.088 local terms energy: -85.954335 where: bonds (distance) C4'-P energy: -15.712 bonds (distance) P-C4' energy: -19.116 flat angles C4'-P-C4' energy: -14.459 flat angles P-C4'-P energy: -10.537 tors. eta vs tors. theta energy: -26.132 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -276.362542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.362542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.410990 (E_RNA) where: Base-Base interactions energy: -191.048 where: short stacking energy: -82.388 Base-Backbone interact. energy: -0.002 local terms energy: -85.360301 where: bonds (distance) C4'-P energy: -18.840 bonds (distance) P-C4' energy: -11.796 flat angles C4'-P-C4' energy: -15.548 flat angles P-C4'-P energy: -13.683 tors. eta vs tors. theta energy: -25.494 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: 9, replica: 9 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -270.204093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.204093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.290570 (E_RNA) where: Base-Base interactions energy: -180.609 where: short stacking energy: -76.080 Base-Backbone interact. energy: -0.061 local terms energy: -89.620760 where: bonds (distance) C4'-P energy: -16.796 bonds (distance) P-C4' energy: -19.211 flat angles C4'-P-C4' energy: -17.859 flat angles P-C4'-P energy: -10.977 tors. eta vs tors. theta energy: -24.778 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: 10, replica: 5 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -260.740850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.740850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.966556 (E_RNA) where: Base-Base interactions energy: -179.699 where: short stacking energy: -75.805 Base-Backbone interact. energy: -0.028 local terms energy: -81.239890 where: bonds (distance) C4'-P energy: -14.933 bonds (distance) P-C4' energy: -17.529 flat angles C4'-P-C4' energy: -17.876 flat angles P-C4'-P energy: -9.874 tors. eta vs tors. theta energy: -21.027 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: 1, replica: 10 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -300.846173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.846173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.040176 (E_RNA) where: Base-Base interactions energy: -200.384 where: short stacking energy: -87.245 Base-Backbone interact. energy: -0.123 local terms energy: -100.533176 where: bonds (distance) C4'-P energy: -18.455 bonds (distance) P-C4' energy: -18.833 flat angles C4'-P-C4' energy: -21.143 flat angles P-C4'-P energy: -14.803 tors. eta vs tors. theta energy: -27.299 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -305.300321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.300321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.518422 (E_RNA) where: Base-Base interactions energy: -201.670 where: short stacking energy: -88.459 Base-Backbone interact. energy: -0.724 local terms energy: -103.124605 where: bonds (distance) C4'-P energy: -19.231 bonds (distance) P-C4' energy: -19.035 flat angles C4'-P-C4' energy: -19.593 flat angles P-C4'-P energy: -17.319 tors. eta vs tors. theta energy: -27.946 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -302.691232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.691232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.719336 (E_RNA) where: Base-Base interactions energy: -210.735 where: short stacking energy: -92.182 Base-Backbone interact. energy: -0.216 local terms energy: -91.767676 where: bonds (distance) C4'-P energy: -18.329 bonds (distance) P-C4' energy: -17.508 flat angles C4'-P-C4' energy: -20.107 flat angles P-C4'-P energy: -8.256 tors. eta vs tors. theta energy: -27.567 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: 4, replica: 7 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -290.546322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.546322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.664807 (E_RNA) where: Base-Base interactions energy: -206.629 where: short stacking energy: -90.160 Base-Backbone interact. energy: -0.204 local terms energy: -83.832317 where: bonds (distance) C4'-P energy: -13.800 bonds (distance) P-C4' energy: -15.619 flat angles C4'-P-C4' energy: -18.579 flat angles P-C4'-P energy: -9.589 tors. eta vs tors. theta energy: -26.246 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -281.510160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.510160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.525299 (E_RNA) where: Base-Base interactions energy: -196.067 where: short stacking energy: -78.037 Base-Backbone interact. energy: -0.044 local terms energy: -85.414462 where: bonds (distance) C4'-P energy: -17.147 bonds (distance) P-C4' energy: -14.878 flat angles C4'-P-C4' energy: -18.918 flat angles P-C4'-P energy: -6.637 tors. eta vs tors. theta energy: -27.834 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -280.304297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.304297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.820494 (E_RNA) where: Base-Base interactions energy: -188.360 where: short stacking energy: -81.684 Base-Backbone interact. energy: -0.015 local terms energy: -92.445217 where: bonds (distance) C4'-P energy: -16.958 bonds (distance) P-C4' energy: -16.286 flat angles C4'-P-C4' energy: -21.594 flat angles P-C4'-P energy: -12.715 tors. eta vs tors. theta energy: -24.892 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: 8 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -282.515422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.515422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.603592 (E_RNA) where: Base-Base interactions energy: -200.513 where: short stacking energy: -89.539 Base-Backbone interact. energy: -0.000 local terms energy: -82.090066 where: bonds (distance) C4'-P energy: -10.479 bonds (distance) P-C4' energy: -18.352 flat angles C4'-P-C4' energy: -17.770 flat angles P-C4'-P energy: -9.887 tors. eta vs tors. theta energy: -25.602 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -272.868126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.868126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.963884 (E_RNA) where: Base-Base interactions energy: -189.683 where: short stacking energy: -81.978 Base-Backbone interact. energy: -0.071 local terms energy: -83.209749 where: bonds (distance) C4'-P energy: -14.105 bonds (distance) P-C4' energy: -14.448 flat angles C4'-P-C4' energy: -19.154 flat angles P-C4'-P energy: -12.508 tors. eta vs tors. theta energy: -22.995 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -261.830749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.830749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.518641 (E_RNA) where: Base-Base interactions energy: -185.132 where: short stacking energy: -74.448 Base-Backbone interact. energy: -0.106 local terms energy: -77.280965 where: bonds (distance) C4'-P energy: -14.176 bonds (distance) P-C4' energy: -15.583 flat angles C4'-P-C4' energy: -12.513 flat angles P-C4'-P energy: -14.599 tors. eta vs tors. theta energy: -20.410 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -262.925915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.925915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.309148 (E_RNA) where: Base-Base interactions energy: -183.907 where: short stacking energy: -77.229 Base-Backbone interact. energy: -0.065 local terms energy: -79.337383 where: bonds (distance) C4'-P energy: -11.395 bonds (distance) P-C4' energy: -18.878 flat angles C4'-P-C4' energy: -15.217 flat angles P-C4'-P energy: -11.226 tors. eta vs tors. theta energy: -22.621 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -299.030780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.030780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.149897 (E_RNA) where: Base-Base interactions energy: -205.603 where: short stacking energy: -91.970 Base-Backbone interact. energy: -0.005 local terms energy: -93.542124 where: bonds (distance) C4'-P energy: -14.348 bonds (distance) P-C4' energy: -18.230 flat angles C4'-P-C4' energy: -19.668 flat angles P-C4'-P energy: -13.156 tors. eta vs tors. theta energy: -28.139 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: 10 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -295.146544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.146544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.188064 (E_RNA) where: Base-Base interactions energy: -200.913 where: short stacking energy: -88.496 Base-Backbone interact. energy: -0.003 local terms energy: -94.271719 where: bonds (distance) C4'-P energy: -18.921 bonds (distance) P-C4' energy: -16.623 flat angles C4'-P-C4' energy: -18.183 flat angles P-C4'-P energy: -12.466 tors. eta vs tors. theta energy: -28.079 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -291.218257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.218257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.348198 (E_RNA) where: Base-Base interactions energy: -205.770 where: short stacking energy: -89.035 Base-Backbone interact. energy: -0.008 local terms energy: -85.569727 where: bonds (distance) C4'-P energy: -13.929 bonds (distance) P-C4' energy: -16.478 flat angles C4'-P-C4' energy: -15.509 flat angles P-C4'-P energy: -12.667 tors. eta vs tors. theta energy: -26.987 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -291.980674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.980674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.145435 (E_RNA) where: Base-Base interactions energy: -201.849 where: short stacking energy: -83.265 Base-Backbone interact. energy: 1.486 local terms energy: -91.782931 where: bonds (distance) C4'-P energy: -17.800 bonds (distance) P-C4' energy: -21.571 flat angles C4'-P-C4' energy: -19.619 flat angles P-C4'-P energy: -10.941 tors. eta vs tors. theta energy: -21.853 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -289.358604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.358604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.661495 (E_RNA) where: Base-Base interactions energy: -198.321 where: short stacking energy: -84.468 Base-Backbone interact. energy: -0.319 local terms energy: -91.021949 where: bonds (distance) C4'-P energy: -16.209 bonds (distance) P-C4' energy: -17.840 flat angles C4'-P-C4' energy: -17.153 flat angles P-C4'-P energy: -12.957 tors. eta vs tors. theta energy: -26.863 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: 6 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -288.227614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.227614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.330425 (E_RNA) where: Base-Base interactions energy: -193.794 where: short stacking energy: -79.719 Base-Backbone interact. energy: -0.631 local terms energy: -93.905379 where: bonds (distance) C4'-P energy: -15.626 bonds (distance) P-C4' energy: -19.697 flat angles C4'-P-C4' energy: -18.899 flat angles P-C4'-P energy: -14.498 tors. eta vs tors. theta energy: -25.184 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -276.809408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.809408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.258703 (E_RNA) where: Base-Base interactions energy: -190.533 where: short stacking energy: -85.775 Base-Backbone interact. energy: -0.004 local terms energy: -86.722650 where: bonds (distance) C4'-P energy: -15.369 bonds (distance) P-C4' energy: -16.083 flat angles C4'-P-C4' energy: -17.111 flat angles P-C4'-P energy: -13.407 tors. eta vs tors. theta energy: -24.752 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -269.775613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.775613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.840681 (E_RNA) where: Base-Base interactions energy: -186.117 where: short stacking energy: -72.276 Base-Backbone interact. energy: -0.005 local terms energy: -83.719075 where: bonds (distance) C4'-P energy: -17.272 bonds (distance) P-C4' energy: -13.093 flat angles C4'-P-C4' energy: -17.232 flat angles P-C4'-P energy: -12.638 tors. eta vs tors. theta energy: -23.484 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: 9, replica: 5 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -269.194993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.194993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.321815 (E_RNA) where: Base-Base interactions energy: -192.592 where: short stacking energy: -82.458 Base-Backbone interact. energy: 1.339 local terms energy: -78.068467 where: bonds (distance) C4'-P energy: -16.151 bonds (distance) P-C4' energy: -15.093 flat angles C4'-P-C4' energy: -13.750 flat angles P-C4'-P energy: -7.351 tors. eta vs tors. theta energy: -25.723 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: 10, replica: 9 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -266.638234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.638234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.823278 (E_RNA) where: Base-Base interactions energy: -185.026 where: short stacking energy: -78.752 Base-Backbone interact. energy: -0.001 local terms energy: -81.796572 where: bonds (distance) C4'-P energy: -12.200 bonds (distance) P-C4' energy: -14.915 flat angles C4'-P-C4' energy: -19.115 flat angles P-C4'-P energy: -11.222 tors. eta vs tors. theta energy: -24.345 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: 1, replica: 4 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -303.703528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.703528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.736769 (E_RNA) where: Base-Base interactions energy: -205.519 where: short stacking energy: -87.251 Base-Backbone interact. energy: -0.493 local terms energy: -97.725300 where: bonds (distance) C4'-P energy: -17.334 bonds (distance) P-C4' energy: -18.548 flat angles C4'-P-C4' energy: -20.608 flat angles P-C4'-P energy: -14.965 tors. eta vs tors. theta energy: -26.270 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -302.082583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.082583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.207693 (E_RNA) where: Base-Base interactions energy: -203.769 where: short stacking energy: -91.205 Base-Backbone interact. energy: -0.038 local terms energy: -98.400763 where: bonds (distance) C4'-P energy: -17.542 bonds (distance) P-C4' energy: -19.887 flat angles C4'-P-C4' energy: -19.863 flat angles P-C4'-P energy: -14.675 tors. eta vs tors. theta energy: -26.434 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: 10 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -294.112524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.112524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.320604 (E_RNA) where: Base-Base interactions energy: -204.188 where: short stacking energy: -88.492 Base-Backbone interact. energy: -0.085 local terms energy: -90.047190 where: bonds (distance) C4'-P energy: -18.412 bonds (distance) P-C4' energy: -18.025 flat angles C4'-P-C4' energy: -15.437 flat angles P-C4'-P energy: -10.909 tors. eta vs tors. theta energy: -27.265 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -291.057751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.057751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.148738 (E_RNA) where: Base-Base interactions energy: -195.334 where: short stacking energy: -89.250 Base-Backbone interact. energy: 0.585 local terms energy: -96.399202 where: bonds (distance) C4'-P energy: -19.015 bonds (distance) P-C4' energy: -20.817 flat angles C4'-P-C4' energy: -18.969 flat angles P-C4'-P energy: -11.754 tors. eta vs tors. theta energy: -25.843 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -286.750134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.750134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.893697 (E_RNA) where: Base-Base interactions energy: -200.500 where: short stacking energy: -85.684 Base-Backbone interact. energy: -0.007 local terms energy: -86.386309 where: bonds (distance) C4'-P energy: -18.825 bonds (distance) P-C4' energy: -14.929 flat angles C4'-P-C4' energy: -14.761 flat angles P-C4'-P energy: -11.675 tors. eta vs tors. theta energy: -26.195 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -282.554271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.554271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.837187 (E_RNA) where: Base-Base interactions energy: -194.997 where: short stacking energy: -84.038 Base-Backbone interact. energy: -0.417 local terms energy: -87.422900 where: bonds (distance) C4'-P energy: -16.788 bonds (distance) P-C4' energy: -16.263 flat angles C4'-P-C4' energy: -15.541 flat angles P-C4'-P energy: -12.206 tors. eta vs tors. theta energy: -26.625 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: 6 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -281.912998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.912998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.281527 (E_RNA) where: Base-Base interactions energy: -189.884 where: short stacking energy: -82.700 Base-Backbone interact. energy: -0.084 local terms energy: -92.313854 where: bonds (distance) C4'-P energy: -17.882 bonds (distance) P-C4' energy: -13.367 flat angles C4'-P-C4' energy: -19.833 flat angles P-C4'-P energy: -13.028 tors. eta vs tors. theta energy: -28.203 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -268.132233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.132233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.146546 (E_RNA) where: Base-Base interactions energy: -192.440 where: short stacking energy: -81.254 Base-Backbone interact. energy: -0.004 local terms energy: -75.702323 where: bonds (distance) C4'-P energy: -17.633 bonds (distance) P-C4' energy: -10.740 flat angles C4'-P-C4' energy: -17.648 flat angles P-C4'-P energy: -8.671 tors. eta vs tors. theta energy: -21.010 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -267.908787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.908787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.221273 (E_RNA) where: Base-Base interactions energy: -187.289 where: short stacking energy: -75.643 Base-Backbone interact. energy: -0.033 local terms energy: -80.899572 where: bonds (distance) C4'-P energy: -16.200 bonds (distance) P-C4' energy: -10.824 flat angles C4'-P-C4' energy: -15.621 flat angles P-C4'-P energy: -14.471 tors. eta vs tors. theta energy: -23.783 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -241.650962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.650962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.891826 (E_RNA) where: Base-Base interactions energy: -172.643 where: short stacking energy: -64.237 Base-Backbone interact. energy: -0.093 local terms energy: -69.155412 where: bonds (distance) C4'-P energy: -10.726 bonds (distance) P-C4' energy: -17.929 flat angles C4'-P-C4' energy: -18.323 flat angles P-C4'-P energy: -8.008 tors. eta vs tors. theta energy: -14.170 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: 3 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -303.085180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.085180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.185062 (E_RNA) where: Base-Base interactions energy: -210.716 where: short stacking energy: -91.137 Base-Backbone interact. energy: -0.000 local terms energy: -92.468822 where: bonds (distance) C4'-P energy: -16.434 bonds (distance) P-C4' energy: -16.883 flat angles C4'-P-C4' energy: -18.558 flat angles P-C4'-P energy: -13.566 tors. eta vs tors. theta energy: -27.028 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -293.608919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.608919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.645279 (E_RNA) where: Base-Base interactions energy: -201.049 where: short stacking energy: -84.649 Base-Backbone interact. energy: -0.291 local terms energy: -92.305692 where: bonds (distance) C4'-P energy: -20.350 bonds (distance) P-C4' energy: -18.156 flat angles C4'-P-C4' energy: -18.861 flat angles P-C4'-P energy: -9.979 tors. eta vs tors. theta energy: -24.959 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -292.847247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.847247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.847914 (E_RNA) where: Base-Base interactions energy: -203.254 where: short stacking energy: -81.228 Base-Backbone interact. energy: 0.643 local terms energy: -90.237187 where: bonds (distance) C4'-P energy: -12.536 bonds (distance) P-C4' energy: -17.301 flat angles C4'-P-C4' energy: -17.793 flat angles P-C4'-P energy: -14.520 tors. eta vs tors. theta energy: -28.087 Dist. restrs. and SS energy: 0.001 (S_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: 394 Temperature: 1.050000 Total energy: -289.877894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.877894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.988844 (E_RNA) where: Base-Base interactions energy: -200.356 where: short stacking energy: -88.204 Base-Backbone interact. energy: -0.003 local terms energy: -89.630368 where: bonds (distance) C4'-P energy: -17.798 bonds (distance) P-C4' energy: -15.845 flat angles C4'-P-C4' energy: -18.231 flat angles P-C4'-P energy: -10.776 tors. eta vs tors. theta energy: -26.980 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: 2 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -280.567178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.567178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.724806 (E_RNA) where: Base-Base interactions energy: -194.671 where: short stacking energy: -86.735 Base-Backbone interact. energy: -0.095 local terms energy: -85.958846 where: bonds (distance) C4'-P energy: -10.599 bonds (distance) P-C4' energy: -18.517 flat angles C4'-P-C4' energy: -21.317 flat angles P-C4'-P energy: -9.113 tors. eta vs tors. theta energy: -26.412 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: 7 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -282.166573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.166573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.431272 (E_RNA) where: Base-Base interactions energy: -189.822 where: short stacking energy: -83.551 Base-Backbone interact. energy: -0.002 local terms energy: -92.606912 where: bonds (distance) C4'-P energy: -15.994 bonds (distance) P-C4' energy: -18.446 flat angles C4'-P-C4' energy: -20.020 flat angles P-C4'-P energy: -12.667 tors. eta vs tors. theta energy: -25.480 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -278.252666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.252666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.297715 (E_RNA) where: Base-Base interactions energy: -195.202 where: short stacking energy: -80.583 Base-Backbone interact. energy: -0.031 local terms energy: -83.064435 where: bonds (distance) C4'-P energy: -12.314 bonds (distance) P-C4' energy: -16.396 flat angles C4'-P-C4' energy: -18.892 flat angles P-C4'-P energy: -10.362 tors. eta vs tors. theta energy: -25.100 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: 8, replica: 5 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -270.756551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.756551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.881361 (E_RNA) where: Base-Base interactions energy: -191.469 where: short stacking energy: -80.813 Base-Backbone interact. energy: -0.000 local terms energy: -79.412251 where: bonds (distance) C4'-P energy: -11.954 bonds (distance) P-C4' energy: -12.807 flat angles C4'-P-C4' energy: -17.439 flat angles P-C4'-P energy: -12.380 tors. eta vs tors. theta energy: -24.833 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -264.744515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.744515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.179112 (E_RNA) where: Base-Base interactions energy: -183.349 where: short stacking energy: -77.324 Base-Backbone interact. energy: 0.239 local terms energy: -82.068913 where: bonds (distance) C4'-P energy: -14.649 bonds (distance) P-C4' energy: -15.089 flat angles C4'-P-C4' energy: -17.569 flat angles P-C4'-P energy: -8.870 tors. eta vs tors. theta energy: -25.892 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: 9 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -237.083181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.083181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.207432 (E_RNA) where: Base-Base interactions energy: -176.316 where: short stacking energy: -63.086 Base-Backbone interact. energy: -0.176 local terms energy: -60.715625 where: bonds (distance) C4'-P energy: -11.407 bonds (distance) P-C4' energy: -12.617 flat angles C4'-P-C4' energy: -6.170 flat angles P-C4'-P energy: -8.499 tors. eta vs tors. theta energy: -22.023 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: 1, replica: 3 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -298.986630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.986630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.027699 (E_RNA) where: Base-Base interactions energy: -203.512 where: short stacking energy: -85.573 Base-Backbone interact. energy: -0.000 local terms energy: -95.515029 where: bonds (distance) C4'-P energy: -18.354 bonds (distance) P-C4' energy: -19.671 flat angles C4'-P-C4' energy: -18.084 flat angles P-C4'-P energy: -12.781 tors. eta vs tors. theta energy: -26.624 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -294.433556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.433556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.529064 (E_RNA) where: Base-Base interactions energy: -198.653 where: short stacking energy: -86.465 Base-Backbone interact. energy: -0.105 local terms energy: -95.771286 where: bonds (distance) C4'-P energy: -17.986 bonds (distance) P-C4' energy: -18.469 flat angles C4'-P-C4' energy: -19.444 flat angles P-C4'-P energy: -13.696 tors. eta vs tors. theta energy: -26.176 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -291.073453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.073453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.317937 (E_RNA) where: Base-Base interactions energy: -199.013 where: short stacking energy: -87.615 Base-Backbone interact. energy: 0.603 local terms energy: -92.908038 where: bonds (distance) C4'-P energy: -18.359 bonds (distance) P-C4' energy: -17.311 flat angles C4'-P-C4' energy: -20.399 flat angles P-C4'-P energy: -12.101 tors. eta vs tors. theta energy: -24.738 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: 2 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -288.904809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.904809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.008754 (E_RNA) where: Base-Base interactions energy: -196.826 where: short stacking energy: -87.366 Base-Backbone interact. energy: -0.088 local terms energy: -92.094979 where: bonds (distance) C4'-P energy: -18.320 bonds (distance) P-C4' energy: -19.435 flat angles C4'-P-C4' energy: -17.007 flat angles P-C4'-P energy: -10.450 tors. eta vs tors. theta energy: -26.882 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: 1 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -274.703517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.703517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.835785 (E_RNA) where: Base-Base interactions energy: -188.539 where: short stacking energy: -77.803 Base-Backbone interact. energy: 0.914 local terms energy: -87.211470 where: bonds (distance) C4'-P energy: -15.625 bonds (distance) P-C4' energy: -19.446 flat angles C4'-P-C4' energy: -16.732 flat angles P-C4'-P energy: -10.041 tors. eta vs tors. theta energy: -25.369 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: 6, replica: 7 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -277.855618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.855618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.896235 (E_RNA) where: Base-Base interactions energy: -195.755 where: short stacking energy: -82.914 Base-Backbone interact. energy: -0.136 local terms energy: -82.005670 where: bonds (distance) C4'-P energy: -12.678 bonds (distance) P-C4' energy: -9.903 flat angles C4'-P-C4' energy: -18.024 flat angles P-C4'-P energy: -15.226 tors. eta vs tors. theta energy: -26.174 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -277.394473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.394473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.562461 (E_RNA) where: Base-Base interactions energy: -195.481 where: short stacking energy: -85.847 Base-Backbone interact. energy: 2.350 local terms energy: -84.431467 where: bonds (distance) C4'-P energy: -11.729 bonds (distance) P-C4' energy: -15.208 flat angles C4'-P-C4' energy: -20.328 flat angles P-C4'-P energy: -10.666 tors. eta vs tors. theta energy: -26.500 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: 8 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -278.253824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.253824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.637469 (E_RNA) where: Base-Base interactions energy: -184.931 where: short stacking energy: -81.149 Base-Backbone interact. energy: -0.850 local terms energy: -92.856703 where: bonds (distance) C4'-P energy: -19.542 bonds (distance) P-C4' energy: -16.702 flat angles C4'-P-C4' energy: -15.112 flat angles P-C4'-P energy: -14.289 tors. eta vs tors. theta energy: -27.212 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -265.233821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.233821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.448083 (E_RNA) where: Base-Base interactions energy: -180.349 where: short stacking energy: -73.402 Base-Backbone interact. energy: -0.002 local terms energy: -85.096921 where: bonds (distance) C4'-P energy: -13.688 bonds (distance) P-C4' energy: -17.073 flat angles C4'-P-C4' energy: -18.167 flat angles P-C4'-P energy: -10.576 tors. eta vs tors. theta energy: -25.594 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -237.834813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.834813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.122250 (E_RNA) where: Base-Base interactions energy: -156.524 where: short stacking energy: -60.500 Base-Backbone interact. energy: -0.542 local terms energy: -84.056060 where: bonds (distance) C4'-P energy: -17.595 bonds (distance) P-C4' energy: -14.330 flat angles C4'-P-C4' energy: -18.306 flat angles P-C4'-P energy: -10.032 tors. eta vs tors. theta energy: -23.793 Dist. restrs. and SS energy: 3.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -301.288618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.288618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.373999 (E_RNA) where: Base-Base interactions energy: -208.443 where: short stacking energy: -89.683 Base-Backbone interact. energy: -0.966 local terms energy: -91.964729 where: bonds (distance) C4'-P energy: -16.150 bonds (distance) P-C4' energy: -16.762 flat angles C4'-P-C4' energy: -20.021 flat angles P-C4'-P energy: -11.534 tors. eta vs tors. theta energy: -27.497 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -301.280771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.280771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.315895 (E_RNA) where: Base-Base interactions energy: -208.459 where: short stacking energy: -87.878 Base-Backbone interact. energy: -0.043 local terms energy: -92.813069 where: bonds (distance) C4'-P energy: -15.745 bonds (distance) P-C4' energy: -17.174 flat angles C4'-P-C4' energy: -22.377 flat angles P-C4'-P energy: -11.908 tors. eta vs tors. theta energy: -25.608 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: 2 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -297.143420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.143420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.227850 (E_RNA) where: Base-Base interactions energy: -201.250 where: short stacking energy: -85.860 Base-Backbone interact. energy: -0.120 local terms energy: -95.857720 where: bonds (distance) C4'-P energy: -16.594 bonds (distance) P-C4' energy: -18.639 flat angles C4'-P-C4' energy: -19.313 flat angles P-C4'-P energy: -13.705 tors. eta vs tors. theta energy: -27.606 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -287.527259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.527259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.784231 (E_RNA) where: Base-Base interactions energy: -193.539 where: short stacking energy: -85.082 Base-Backbone interact. energy: -0.106 local terms energy: -94.138754 where: bonds (distance) C4'-P energy: -16.606 bonds (distance) P-C4' energy: -16.695 flat angles C4'-P-C4' energy: -19.457 flat angles P-C4'-P energy: -16.499 tors. eta vs tors. theta energy: -24.881 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: 1 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -295.226875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.226875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.353374 (E_RNA) where: Base-Base interactions energy: -202.577 where: short stacking energy: -89.451 Base-Backbone interact. energy: -0.003 local terms energy: -92.773026 where: bonds (distance) C4'-P energy: -18.686 bonds (distance) P-C4' energy: -16.275 flat angles C4'-P-C4' energy: -17.830 flat angles P-C4'-P energy: -13.509 tors. eta vs tors. theta energy: -26.474 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: 7 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -277.272753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.272753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.711154 (E_RNA) where: Base-Base interactions energy: -184.975 where: short stacking energy: -79.546 Base-Backbone interact. energy: -0.677 local terms energy: -92.058937 where: bonds (distance) C4'-P energy: -17.375 bonds (distance) P-C4' energy: -19.897 flat angles C4'-P-C4' energy: -17.382 flat angles P-C4'-P energy: -12.776 tors. eta vs tors. theta energy: -24.629 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -279.880210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.880210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.068038 (E_RNA) where: Base-Base interactions energy: -192.818 where: short stacking energy: -79.239 Base-Backbone interact. energy: -0.009 local terms energy: -87.240912 where: bonds (distance) C4'-P energy: -17.706 bonds (distance) P-C4' energy: -18.313 flat angles C4'-P-C4' energy: -17.400 flat angles P-C4'-P energy: -8.005 tors. eta vs tors. theta energy: -25.817 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -279.964879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.964879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.205964 (E_RNA) where: Base-Base interactions energy: -194.176 where: short stacking energy: -82.315 Base-Backbone interact. energy: -0.025 local terms energy: -86.004191 where: bonds (distance) C4'-P energy: -11.440 bonds (distance) P-C4' energy: -13.698 flat angles C4'-P-C4' energy: -21.702 flat angles P-C4'-P energy: -12.977 tors. eta vs tors. theta energy: -26.187 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: 9 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -263.447179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.447179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.467944 (E_RNA) where: Base-Base interactions energy: -192.477 where: short stacking energy: -82.173 Base-Backbone interact. energy: -0.007 local terms energy: -70.983853 where: bonds (distance) C4'-P energy: -12.380 bonds (distance) P-C4' energy: -9.817 flat angles C4'-P-C4' energy: -13.818 flat angles P-C4'-P energy: -11.747 tors. eta vs tors. theta energy: -23.222 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: 10, replica: 5 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -267.788778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.788778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.130971 (E_RNA) where: Base-Base interactions energy: -185.346 where: short stacking energy: -77.172 Base-Backbone interact. energy: -0.421 local terms energy: -82.364061 where: bonds (distance) C4'-P energy: -12.726 bonds (distance) P-C4' energy: -16.113 flat angles C4'-P-C4' energy: -19.948 flat angles P-C4'-P energy: -9.984 tors. eta vs tors. theta energy: -23.593 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: 1, replica: 10 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -302.083174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.083174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.260962 (E_RNA) where: Base-Base interactions energy: -214.099 where: short stacking energy: -90.814 Base-Backbone interact. energy: -0.316 local terms energy: -87.846245 where: bonds (distance) C4'-P energy: -16.268 bonds (distance) P-C4' energy: -18.533 flat angles C4'-P-C4' energy: -19.032 flat angles P-C4'-P energy: -4.162 tors. eta vs tors. theta energy: -29.851 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: 2 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -296.954418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.954418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.988276 (E_RNA) where: Base-Base interactions energy: -209.097 where: short stacking energy: -92.901 Base-Backbone interact. energy: -0.004 local terms energy: -87.887375 where: bonds (distance) C4'-P energy: -16.453 bonds (distance) P-C4' energy: -17.544 flat angles C4'-P-C4' energy: -14.597 flat angles P-C4'-P energy: -13.129 tors. eta vs tors. theta energy: -26.164 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -297.947646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.947646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.033021 (E_RNA) where: Base-Base interactions energy: -200.588 where: short stacking energy: -84.716 Base-Backbone interact. energy: -0.046 local terms energy: -97.399015 where: bonds (distance) C4'-P energy: -17.675 bonds (distance) P-C4' energy: -16.752 flat angles C4'-P-C4' energy: -21.651 flat angles P-C4'-P energy: -12.437 tors. eta vs tors. theta energy: -28.884 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -287.935107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.935107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.292275 (E_RNA) where: Base-Base interactions energy: -199.858 where: short stacking energy: -85.622 Base-Backbone interact. energy: -0.856 local terms energy: -87.578366 where: bonds (distance) C4'-P energy: -17.687 bonds (distance) P-C4' energy: -14.172 flat angles C4'-P-C4' energy: -17.239 flat angles P-C4'-P energy: -13.434 tors. eta vs tors. theta energy: -25.047 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: 397 Temperature: 1.100000 Total energy: -287.322179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.322179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.374041 (E_RNA) where: Base-Base interactions energy: -200.572 where: short stacking energy: -89.746 Base-Backbone interact. energy: -0.563 local terms energy: -86.239632 where: bonds (distance) C4'-P energy: -12.693 bonds (distance) P-C4' energy: -19.327 flat angles C4'-P-C4' energy: -15.860 flat angles P-C4'-P energy: -10.132 tors. eta vs tors. theta energy: -28.228 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -276.198526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.198526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.741184 (E_RNA) where: Base-Base interactions energy: -192.100 where: short stacking energy: -78.204 Base-Backbone interact. energy: -0.069 local terms energy: -84.571828 where: bonds (distance) C4'-P energy: -15.700 bonds (distance) P-C4' energy: -15.245 flat angles C4'-P-C4' energy: -17.606 flat angles P-C4'-P energy: -11.354 tors. eta vs tors. theta energy: -24.666 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -280.865157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.865157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.263654 (E_RNA) where: Base-Base interactions energy: -192.951 where: short stacking energy: -85.460 Base-Backbone interact. energy: -0.257 local terms energy: -88.056102 where: bonds (distance) C4'-P energy: -13.870 bonds (distance) P-C4' energy: -18.353 flat angles C4'-P-C4' energy: -18.735 flat angles P-C4'-P energy: -10.811 tors. eta vs tors. theta energy: -26.287 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: 8, replica: 9 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -268.126971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.126971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.487512 (E_RNA) where: Base-Base interactions energy: -194.295 where: short stacking energy: -84.257 Base-Backbone interact. energy: -0.285 local terms energy: -73.907685 where: bonds (distance) C4'-P energy: -10.152 bonds (distance) P-C4' energy: -8.235 flat angles C4'-P-C4' energy: -17.345 flat angles P-C4'-P energy: -11.985 tors. eta vs tors. theta energy: -26.190 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -267.251837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.251837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.342042 (E_RNA) where: Base-Base interactions energy: -189.881 where: short stacking energy: -79.096 Base-Backbone interact. energy: -0.015 local terms energy: -77.446207 where: bonds (distance) C4'-P energy: -13.908 bonds (distance) P-C4' energy: -14.423 flat angles C4'-P-C4' energy: -16.943 flat angles P-C4'-P energy: -6.693 tors. eta vs tors. theta energy: -25.480 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: 5 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -250.165271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.165271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.747772 (E_RNA) where: Base-Base interactions energy: -168.009 where: short stacking energy: -69.302 Base-Backbone interact. energy: 0.597 local terms energy: -83.335098 where: bonds (distance) C4'-P energy: -15.829 bonds (distance) P-C4' energy: -15.682 flat angles C4'-P-C4' energy: -13.891 flat angles P-C4'-P energy: -13.117 tors. eta vs tors. theta energy: -24.816 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: 1, replica: 10 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -302.623314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.623314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.859351 (E_RNA) where: Base-Base interactions energy: -208.065 where: short stacking energy: -91.372 Base-Backbone interact. energy: -0.342 local terms energy: -94.452152 where: bonds (distance) C4'-P energy: -14.950 bonds (distance) P-C4' energy: -18.886 flat angles C4'-P-C4' energy: -19.147 flat angles P-C4'-P energy: -12.572 tors. eta vs tors. theta energy: -28.897 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: 2 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -299.040532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.040532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.082225 (E_RNA) where: Base-Base interactions energy: -207.744 where: short stacking energy: -91.215 Base-Backbone interact. energy: -0.175 local terms energy: -91.163853 where: bonds (distance) C4'-P energy: -17.565 bonds (distance) P-C4' energy: -15.483 flat angles C4'-P-C4' energy: -18.332 flat angles P-C4'-P energy: -14.698 tors. eta vs tors. theta energy: -25.087 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -293.450058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.450058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.819511 (E_RNA) where: Base-Base interactions energy: -197.191 where: short stacking energy: -83.106 Base-Backbone interact. energy: -0.042 local terms energy: -96.586744 where: bonds (distance) C4'-P energy: -17.650 bonds (distance) P-C4' energy: -18.523 flat angles C4'-P-C4' energy: -20.644 flat angles P-C4'-P energy: -12.488 tors. eta vs tors. theta energy: -27.282 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: 3 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -295.610769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.610769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.825023 (E_RNA) where: Base-Base interactions energy: -201.943 where: short stacking energy: -91.214 Base-Backbone interact. energy: -0.000 local terms energy: -93.881663 where: bonds (distance) C4'-P energy: -18.792 bonds (distance) P-C4' energy: -17.358 flat angles C4'-P-C4' energy: -19.957 flat angles P-C4'-P energy: -9.450 tors. eta vs tors. theta energy: -28.325 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -282.204834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.204834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.820775 (E_RNA) where: Base-Base interactions energy: -198.126 where: short stacking energy: -84.266 Base-Backbone interact. energy: 0.319 local terms energy: -85.013094 where: bonds (distance) C4'-P energy: -17.170 bonds (distance) P-C4' energy: -19.736 flat angles C4'-P-C4' energy: -13.167 flat angles P-C4'-P energy: -11.067 tors. eta vs tors. theta energy: -23.874 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: 6, replica: 4 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -281.727009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.727009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.884204 (E_RNA) where: Base-Base interactions energy: -195.063 where: short stacking energy: -85.426 Base-Backbone interact. energy: 0.671 local terms energy: -87.492179 where: bonds (distance) C4'-P energy: -15.166 bonds (distance) P-C4' energy: -18.576 flat angles C4'-P-C4' energy: -20.637 flat angles P-C4'-P energy: -11.034 tors. eta vs tors. theta energy: -22.080 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: 9 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -281.022947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.022947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.097635 (E_RNA) where: Base-Base interactions energy: -195.007 where: short stacking energy: -83.127 Base-Backbone interact. energy: -0.221 local terms energy: -85.869764 where: bonds (distance) C4'-P energy: -14.383 bonds (distance) P-C4' energy: -18.456 flat angles C4'-P-C4' energy: -15.920 flat angles P-C4'-P energy: -10.862 tors. eta vs tors. theta energy: -26.249 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -287.829327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.829327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.909443 (E_RNA) where: Base-Base interactions energy: -190.991 where: short stacking energy: -82.918 Base-Backbone interact. energy: -0.645 local terms energy: -96.273540 where: bonds (distance) C4'-P energy: -19.160 bonds (distance) P-C4' energy: -17.555 flat angles C4'-P-C4' energy: -17.847 flat angles P-C4'-P energy: -15.123 tors. eta vs tors. theta energy: -26.588 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -264.699426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.699426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.928156 (E_RNA) where: Base-Base interactions energy: -181.563 where: short stacking energy: -74.327 Base-Backbone interact. energy: -0.066 local terms energy: -83.299712 where: bonds (distance) C4'-P energy: -19.586 bonds (distance) P-C4' energy: -18.158 flat angles C4'-P-C4' energy: -17.660 flat angles P-C4'-P energy: -3.609 tors. eta vs tors. theta energy: -24.286 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -219.916903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.916903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.010935 (E_RNA) where: Base-Base interactions energy: -144.062 where: short stacking energy: -59.491 Base-Backbone interact. energy: -0.341 local terms energy: -78.607957 where: bonds (distance) C4'-P energy: -16.979 bonds (distance) P-C4' energy: -19.139 flat angles C4'-P-C4' energy: -19.855 flat angles P-C4'-P energy: -3.641 tors. eta vs tors. theta energy: -18.993 Dist. restrs. and SS energy: 3.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -302.546566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.546566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.702633 (E_RNA) where: Base-Base interactions energy: -203.031 where: short stacking energy: -88.499 Base-Backbone interact. energy: -0.255 local terms energy: -99.417120 where: bonds (distance) C4'-P energy: -18.345 bonds (distance) P-C4' energy: -18.725 flat angles C4'-P-C4' energy: -20.415 flat angles P-C4'-P energy: -12.879 tors. eta vs tors. theta energy: -29.053 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -299.166971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.166971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.391469 (E_RNA) where: Base-Base interactions energy: -205.462 where: short stacking energy: -87.839 Base-Backbone interact. energy: -0.097 local terms energy: -93.831506 where: bonds (distance) C4'-P energy: -19.167 bonds (distance) P-C4' energy: -19.362 flat angles C4'-P-C4' energy: -16.165 flat angles P-C4'-P energy: -12.411 tors. eta vs tors. theta energy: -26.728 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: 2 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -292.709032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.709032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.821758 (E_RNA) where: Base-Base interactions energy: -198.774 where: short stacking energy: -82.013 Base-Backbone interact. energy: 0.659 local terms energy: -94.707158 where: bonds (distance) C4'-P energy: -19.566 bonds (distance) P-C4' energy: -15.585 flat angles C4'-P-C4' energy: -20.310 flat angles P-C4'-P energy: -13.206 tors. eta vs tors. theta energy: -26.040 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -284.783852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.783852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.112252 (E_RNA) where: Base-Base interactions energy: -193.702 where: short stacking energy: -85.314 Base-Backbone interact. energy: -0.562 local terms energy: -90.847823 where: bonds (distance) C4'-P energy: -16.180 bonds (distance) P-C4' energy: -19.523 flat angles C4'-P-C4' energy: -20.685 flat angles P-C4'-P energy: -8.373 tors. eta vs tors. theta energy: -26.087 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: 3 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -283.923382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.923382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.069412 (E_RNA) where: Base-Base interactions energy: -189.500 where: short stacking energy: -84.770 Base-Backbone interact. energy: -0.003 local terms energy: -94.565787 where: bonds (distance) C4'-P energy: -16.405 bonds (distance) P-C4' energy: -14.279 flat angles C4'-P-C4' energy: -21.609 flat angles P-C4'-P energy: -15.596 tors. eta vs tors. theta energy: -26.678 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -283.210716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.210716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.340081 (E_RNA) where: Base-Base interactions energy: -195.133 where: short stacking energy: -84.285 Base-Backbone interact. energy: -0.281 local terms energy: -87.925733 where: bonds (distance) C4'-P energy: -13.788 bonds (distance) P-C4' energy: -20.047 flat angles C4'-P-C4' energy: -18.556 flat angles P-C4'-P energy: -7.919 tors. eta vs tors. theta energy: -27.616 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -289.411477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.411477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.421359 (E_RNA) where: Base-Base interactions energy: -198.819 where: short stacking energy: -84.863 Base-Backbone interact. energy: -0.230 local terms energy: -90.372265 where: bonds (distance) C4'-P energy: -20.337 bonds (distance) P-C4' energy: -13.905 flat angles C4'-P-C4' energy: -20.116 flat angles P-C4'-P energy: -7.396 tors. eta vs tors. theta energy: -28.618 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -270.562054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.562054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.826825 (E_RNA) where: Base-Base interactions energy: -182.764 where: short stacking energy: -79.332 Base-Backbone interact. energy: -0.101 local terms energy: -87.962394 where: bonds (distance) C4'-P energy: -17.783 bonds (distance) P-C4' energy: -15.343 flat angles C4'-P-C4' energy: -18.047 flat angles P-C4'-P energy: -11.738 tors. eta vs tors. theta energy: -25.051 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -269.772372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.772372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.099122 (E_RNA) where: Base-Base interactions energy: -186.867 where: short stacking energy: -79.879 Base-Backbone interact. energy: -0.004 local terms energy: -83.228314 where: bonds (distance) C4'-P energy: -13.014 bonds (distance) P-C4' energy: -12.112 flat angles C4'-P-C4' energy: -18.531 flat angles P-C4'-P energy: -13.082 tors. eta vs tors. theta energy: -26.488 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -229.179239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.179239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.326181 (E_RNA) where: Base-Base interactions energy: -154.736 where: short stacking energy: -67.493 Base-Backbone interact. energy: -0.215 local terms energy: -78.375330 where: bonds (distance) C4'-P energy: -12.986 bonds (distance) P-C4' energy: -16.086 flat angles C4'-P-C4' energy: -19.014 flat angles P-C4'-P energy: -11.156 tors. eta vs tors. theta energy: -19.133 Dist. restrs. and SS energy: 4.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -301.153198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.153198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.654420 (E_RNA) where: Base-Base interactions energy: -201.578 where: short stacking energy: -86.550 Base-Backbone interact. energy: -0.706 local terms energy: -99.370769 where: bonds (distance) C4'-P energy: -18.149 bonds (distance) P-C4' energy: -19.213 flat angles C4'-P-C4' energy: -19.737 flat angles P-C4'-P energy: -14.480 tors. eta vs tors. theta energy: -27.792 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: 1 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -297.671572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.671572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.801741 (E_RNA) where: Base-Base interactions energy: -210.833 where: short stacking energy: -90.310 Base-Backbone interact. energy: -0.095 local terms energy: -86.873385 where: bonds (distance) C4'-P energy: -13.754 bonds (distance) P-C4' energy: -16.054 flat angles C4'-P-C4' energy: -18.611 flat angles P-C4'-P energy: -10.769 tors. eta vs tors. theta energy: -27.685 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: 7 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -290.276713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.276713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.511229 (E_RNA) where: Base-Base interactions energy: -198.838 where: short stacking energy: -79.885 Base-Backbone interact. energy: 0.887 local terms energy: -92.560552 where: bonds (distance) C4'-P energy: -16.304 bonds (distance) P-C4' energy: -16.922 flat angles C4'-P-C4' energy: -18.822 flat angles P-C4'-P energy: -16.040 tors. eta vs tors. theta energy: -24.473 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -294.715255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.715255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.728731 (E_RNA) where: Base-Base interactions energy: -201.317 where: short stacking energy: -89.306 Base-Backbone interact. energy: -0.079 local terms energy: -93.332419 where: bonds (distance) C4'-P energy: -17.770 bonds (distance) P-C4' energy: -17.341 flat angles C4'-P-C4' energy: -20.286 flat angles P-C4'-P energy: -9.207 tors. eta vs tors. theta energy: -28.728 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: 5, replica: 4 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -280.074077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.074077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.587027 (E_RNA) where: Base-Base interactions energy: -196.829 where: short stacking energy: -87.633 Base-Backbone interact. energy: -0.243 local terms energy: -83.515370 where: bonds (distance) C4'-P energy: -14.780 bonds (distance) P-C4' energy: -15.711 flat angles C4'-P-C4' energy: -17.479 flat angles P-C4'-P energy: -10.870 tors. eta vs tors. theta energy: -24.675 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: 6, replica: 3 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -278.384494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.384494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.622974 (E_RNA) where: Base-Base interactions energy: -186.465 where: short stacking energy: -84.113 Base-Backbone interact. energy: -0.414 local terms energy: -91.744741 where: bonds (distance) C4'-P energy: -19.640 bonds (distance) P-C4' energy: -12.277 flat angles C4'-P-C4' energy: -19.722 flat angles P-C4'-P energy: -15.498 tors. eta vs tors. theta energy: -24.607 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -274.696569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.696569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.705451 (E_RNA) where: Base-Base interactions energy: -187.187 where: short stacking energy: -73.147 Base-Backbone interact. energy: -0.687 local terms energy: -86.831446 where: bonds (distance) C4'-P energy: -17.019 bonds (distance) P-C4' energy: -17.184 flat angles C4'-P-C4' energy: -17.593 flat angles P-C4'-P energy: -10.739 tors. eta vs tors. theta energy: -24.296 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -279.377269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.377269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.835412 (E_RNA) where: Base-Base interactions energy: -193.672 where: short stacking energy: -85.269 Base-Backbone interact. energy: -0.025 local terms energy: -86.138276 where: bonds (distance) C4'-P energy: -16.383 bonds (distance) P-C4' energy: -15.730 flat angles C4'-P-C4' energy: -19.306 flat angles P-C4'-P energy: -10.285 tors. eta vs tors. theta energy: -24.434 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -274.405360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.405360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.678001 (E_RNA) where: Base-Base interactions energy: -192.577 where: short stacking energy: -85.287 Base-Backbone interact. energy: -0.609 local terms energy: -81.492332 where: bonds (distance) C4'-P energy: -12.193 bonds (distance) P-C4' energy: -14.329 flat angles C4'-P-C4' energy: -18.704 flat angles P-C4'-P energy: -12.110 tors. eta vs tors. theta energy: -24.157 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -243.206492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.206492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.535558 (E_RNA) where: Base-Base interactions energy: -162.770 where: short stacking energy: -62.742 Base-Backbone interact. energy: 2.756 local terms energy: -83.521619 where: bonds (distance) C4'-P energy: -13.698 bonds (distance) P-C4' energy: -18.153 flat angles C4'-P-C4' energy: -17.734 flat angles P-C4'-P energy: -13.086 tors. eta vs tors. theta energy: -20.851 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -299.803556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.803556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.837722 (E_RNA) where: Base-Base interactions energy: -207.481 where: short stacking energy: -90.023 Base-Backbone interact. energy: -0.002 local terms energy: -92.355085 where: bonds (distance) C4'-P energy: -11.448 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -21.570 flat angles P-C4'-P energy: -12.106 tors. eta vs tors. theta energy: -25.700 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -298.130892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.130892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.209104 (E_RNA) where: Base-Base interactions energy: -203.896 where: short stacking energy: -86.335 Base-Backbone interact. energy: -0.011 local terms energy: -94.301506 where: bonds (distance) C4'-P energy: -19.534 bonds (distance) P-C4' energy: -18.426 flat angles C4'-P-C4' energy: -19.227 flat angles P-C4'-P energy: -10.899 tors. eta vs tors. theta energy: -26.216 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -292.373918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.373918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.538909 (E_RNA) where: Base-Base interactions energy: -200.755 where: short stacking energy: -83.436 Base-Backbone interact. energy: -0.101 local terms energy: -91.682872 where: bonds (distance) C4'-P energy: -18.184 bonds (distance) P-C4' energy: -18.424 flat angles C4'-P-C4' energy: -18.130 flat angles P-C4'-P energy: -8.983 tors. eta vs tors. theta energy: -27.961 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: 4 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -290.232078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.232078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.354466 (E_RNA) where: Base-Base interactions energy: -198.221 where: short stacking energy: -86.749 Base-Backbone interact. energy: -0.017 local terms energy: -92.115601 where: bonds (distance) C4'-P energy: -19.727 bonds (distance) P-C4' energy: -15.626 flat angles C4'-P-C4' energy: -18.614 flat angles P-C4'-P energy: -13.959 tors. eta vs tors. theta energy: -24.190 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -288.032409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.032409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.276471 (E_RNA) where: Base-Base interactions energy: -198.427 where: short stacking energy: -82.539 Base-Backbone interact. energy: -0.607 local terms energy: -89.242507 where: bonds (distance) C4'-P energy: -18.208 bonds (distance) P-C4' energy: -17.893 flat angles C4'-P-C4' energy: -15.825 flat angles P-C4'-P energy: -11.421 tors. eta vs tors. theta energy: -25.896 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: 9 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -288.378782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.378782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.532497 (E_RNA) where: Base-Base interactions energy: -197.462 where: short stacking energy: -87.799 Base-Backbone interact. energy: -0.014 local terms energy: -91.056652 where: bonds (distance) C4'-P energy: -15.563 bonds (distance) P-C4' energy: -16.385 flat angles C4'-P-C4' energy: -20.053 flat angles P-C4'-P energy: -12.172 tors. eta vs tors. theta energy: -26.883 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: 401 Temperature: 1.200000 Total energy: -279.089974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.089974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.425290 (E_RNA) where: Base-Base interactions energy: -192.826 where: short stacking energy: -82.661 Base-Backbone interact. energy: -0.467 local terms energy: -86.132883 where: bonds (distance) C4'-P energy: -14.504 bonds (distance) P-C4' energy: -18.803 flat angles C4'-P-C4' energy: -19.240 flat angles P-C4'-P energy: -7.213 tors. eta vs tors. theta energy: -26.373 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: 6 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -252.811391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.811391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.212521 (E_RNA) where: Base-Base interactions energy: -188.716 where: short stacking energy: -79.668 Base-Backbone interact. energy: -0.004 local terms energy: -64.492346 where: bonds (distance) C4'-P energy: -4.823 bonds (distance) P-C4' energy: -15.024 flat angles C4'-P-C4' energy: -13.303 flat angles P-C4'-P energy: -8.460 tors. eta vs tors. theta energy: -22.881 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -279.624137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.624137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.725151 (E_RNA) where: Base-Base interactions energy: -190.559 where: short stacking energy: -81.275 Base-Backbone interact. energy: 0.249 local terms energy: -89.414994 where: bonds (distance) C4'-P energy: -12.724 bonds (distance) P-C4' energy: -19.178 flat angles C4'-P-C4' energy: -15.511 flat angles P-C4'-P energy: -13.081 tors. eta vs tors. theta energy: -28.922 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -268.788641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.788641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.946341 (E_RNA) where: Base-Base interactions energy: -192.954 where: short stacking energy: -78.110 Base-Backbone interact. energy: -0.065 local terms energy: -75.926976 where: bonds (distance) C4'-P energy: -11.208 bonds (distance) P-C4' energy: -14.363 flat angles C4'-P-C4' energy: -17.786 flat angles P-C4'-P energy: -9.446 tors. eta vs tors. theta energy: -23.123 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: 1, replica: 7 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -301.951346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.951346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.983398 (E_RNA) where: Base-Base interactions energy: -205.719 where: short stacking energy: -83.138 Base-Backbone interact. energy: -0.001 local terms energy: -96.264080 where: bonds (distance) C4'-P energy: -17.189 bonds (distance) P-C4' energy: -16.831 flat angles C4'-P-C4' energy: -20.235 flat angles P-C4'-P energy: -13.809 tors. eta vs tors. theta energy: -28.200 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -299.166287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.166287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.239208 (E_RNA) where: Base-Base interactions energy: -207.041 where: short stacking energy: -83.529 Base-Backbone interact. energy: -0.721 local terms energy: -91.477324 where: bonds (distance) C4'-P energy: -14.833 bonds (distance) P-C4' energy: -17.806 flat angles C4'-P-C4' energy: -19.744 flat angles P-C4'-P energy: -12.477 tors. eta vs tors. theta energy: -26.617 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: 4 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -295.742463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.742463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.754144 (E_RNA) where: Base-Base interactions energy: -206.216 where: short stacking energy: -86.756 Base-Backbone interact. energy: -0.000 local terms energy: -89.537565 where: bonds (distance) C4'-P energy: -17.260 bonds (distance) P-C4' energy: -17.760 flat angles C4'-P-C4' energy: -19.613 flat angles P-C4'-P energy: -10.028 tors. eta vs tors. theta energy: -24.877 Dist. restrs. and SS energy: 0.012 (S_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: 402 Temperature: 1.050000 Total energy: -288.733195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.733195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.903092 (E_RNA) where: Base-Base interactions energy: -198.340 where: short stacking energy: -88.810 Base-Backbone interact. energy: -0.102 local terms energy: -90.460541 where: bonds (distance) C4'-P energy: -17.753 bonds (distance) P-C4' energy: -15.467 flat angles C4'-P-C4' energy: -17.827 flat angles P-C4'-P energy: -12.600 tors. eta vs tors. theta energy: -26.814 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: 5, replica: 2 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -287.026578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.026578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.288019 (E_RNA) where: Base-Base interactions energy: -197.324 where: short stacking energy: -86.435 Base-Backbone interact. energy: -0.061 local terms energy: -89.902986 where: bonds (distance) C4'-P energy: -16.498 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -19.620 flat angles P-C4'-P energy: -10.035 tors. eta vs tors. theta energy: -24.441 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: 402 Temperature: 1.150000 Total energy: -285.423511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.423511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.779071 (E_RNA) where: Base-Base interactions energy: -195.272 where: short stacking energy: -80.658 Base-Backbone interact. energy: -0.075 local terms energy: -90.432816 where: bonds (distance) C4'-P energy: -12.000 bonds (distance) P-C4' energy: -17.223 flat angles C4'-P-C4' energy: -21.525 flat angles P-C4'-P energy: -14.214 tors. eta vs tors. theta energy: -25.472 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -277.980533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.980533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.117318 (E_RNA) where: Base-Base interactions energy: -198.640 where: short stacking energy: -77.960 Base-Backbone interact. energy: -0.058 local terms energy: -79.419560 where: bonds (distance) C4'-P energy: -13.150 bonds (distance) P-C4' energy: -14.720 flat angles C4'-P-C4' energy: -15.925 flat angles P-C4'-P energy: -10.935 tors. eta vs tors. theta energy: -24.689 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -271.805517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.805517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.013244 (E_RNA) where: Base-Base interactions energy: -186.554 where: short stacking energy: -81.926 Base-Backbone interact. energy: -0.071 local terms energy: -85.388033 where: bonds (distance) C4'-P energy: -15.982 bonds (distance) P-C4' energy: -17.652 flat angles C4'-P-C4' energy: -19.124 flat angles P-C4'-P energy: -10.255 tors. eta vs tors. theta energy: -22.375 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -256.511480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.511480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.886814 (E_RNA) where: Base-Base interactions energy: -172.363 where: short stacking energy: -70.933 Base-Backbone interact. energy: -0.007 local terms energy: -84.517244 where: bonds (distance) C4'-P energy: -13.162 bonds (distance) P-C4' energy: -19.616 flat angles C4'-P-C4' energy: -18.354 flat angles P-C4'-P energy: -10.464 tors. eta vs tors. theta energy: -22.921 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: 5 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -261.756288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.756288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.392273 (E_RNA) where: Base-Base interactions energy: -181.497 where: short stacking energy: -76.422 Base-Backbone interact. energy: 3.345 local terms energy: -84.240469 where: bonds (distance) C4'-P energy: -17.506 bonds (distance) P-C4' energy: -20.965 flat angles C4'-P-C4' energy: -14.666 flat angles P-C4'-P energy: -9.456 tors. eta vs tors. theta energy: -21.648 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: 1, replica: 7 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -304.884256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.884256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.341080 (E_RNA) where: Base-Base interactions energy: -200.881 where: short stacking energy: -87.341 Base-Backbone interact. energy: 0.055 local terms energy: -104.514936 where: bonds (distance) C4'-P energy: -20.208 bonds (distance) P-C4' energy: -19.605 flat angles C4'-P-C4' energy: -20.706 flat angles P-C4'-P energy: -15.926 tors. eta vs tors. theta energy: -28.069 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -301.034866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.034866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.173980 (E_RNA) where: Base-Base interactions energy: -211.794 where: short stacking energy: -91.647 Base-Backbone interact. energy: -0.000 local terms energy: -89.379561 where: bonds (distance) C4'-P energy: -17.550 bonds (distance) P-C4' energy: -12.441 flat angles C4'-P-C4' energy: -17.034 flat angles P-C4'-P energy: -13.588 tors. eta vs tors. theta energy: -28.767 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -303.420847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.420847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.649288 (E_RNA) where: Base-Base interactions energy: -206.405 where: short stacking energy: -89.788 Base-Backbone interact. energy: -0.009 local terms energy: -97.235186 where: bonds (distance) C4'-P energy: -19.906 bonds (distance) P-C4' energy: -16.590 flat angles C4'-P-C4' energy: -20.062 flat angles P-C4'-P energy: -12.411 tors. eta vs tors. theta energy: -28.266 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -292.966513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.966513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.982950 (E_RNA) where: Base-Base interactions energy: -214.354 where: short stacking energy: -89.819 Base-Backbone interact. energy: -0.129 local terms energy: -78.500417 where: bonds (distance) C4'-P energy: -6.778 bonds (distance) P-C4' energy: -17.139 flat angles C4'-P-C4' energy: -20.491 flat angles P-C4'-P energy: -8.522 tors. eta vs tors. theta energy: -25.571 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: 1 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -287.430691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.430691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.597367 (E_RNA) where: Base-Base interactions energy: -201.190 where: short stacking energy: -86.158 Base-Backbone interact. energy: 0.068 local terms energy: -86.475644 where: bonds (distance) C4'-P energy: -16.727 bonds (distance) P-C4' energy: -13.218 flat angles C4'-P-C4' energy: -17.563 flat angles P-C4'-P energy: -11.985 tors. eta vs tors. theta energy: -26.982 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -283.370555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.370555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.444717 (E_RNA) where: Base-Base interactions energy: -196.844 where: short stacking energy: -88.004 Base-Backbone interact. energy: -0.465 local terms energy: -86.136132 where: bonds (distance) C4'-P energy: -11.360 bonds (distance) P-C4' energy: -16.921 flat angles C4'-P-C4' energy: -17.008 flat angles P-C4'-P energy: -14.588 tors. eta vs tors. theta energy: -26.259 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: 7, replica: 9 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -281.679945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.679945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.998864 (E_RNA) where: Base-Base interactions energy: -193.385 where: short stacking energy: -85.298 Base-Backbone interact. energy: -0.076 local terms energy: -88.537288 where: bonds (distance) C4'-P energy: -18.121 bonds (distance) P-C4' energy: -11.527 flat angles C4'-P-C4' energy: -17.861 flat angles P-C4'-P energy: -12.599 tors. eta vs tors. theta energy: -28.430 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -281.923288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.923288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.375478 (E_RNA) where: Base-Base interactions energy: -192.291 where: short stacking energy: -79.619 Base-Backbone interact. energy: -0.077 local terms energy: -90.007693 where: bonds (distance) C4'-P energy: -15.788 bonds (distance) P-C4' energy: -19.150 flat angles C4'-P-C4' energy: -19.968 flat angles P-C4'-P energy: -6.913 tors. eta vs tors. theta energy: -28.189 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -263.580186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.580186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.129982 (E_RNA) where: Base-Base interactions energy: -184.467 where: short stacking energy: -75.633 Base-Backbone interact. energy: -0.125 local terms energy: -79.538749 where: bonds (distance) C4'-P energy: -13.654 bonds (distance) P-C4' energy: -13.361 flat angles C4'-P-C4' energy: -14.140 flat angles P-C4'-P energy: -14.986 tors. eta vs tors. theta energy: -23.398 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -254.649106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.649106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.859191 (E_RNA) where: Base-Base interactions energy: -181.151 where: short stacking energy: -78.457 Base-Backbone interact. energy: -0.057 local terms energy: -73.651485 where: bonds (distance) C4'-P energy: -15.865 bonds (distance) P-C4' energy: -15.711 flat angles C4'-P-C4' energy: -10.097 flat angles P-C4'-P energy: -9.417 tors. eta vs tors. theta energy: -22.562 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -302.997546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.997546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.156801 (E_RNA) where: Base-Base interactions energy: -209.732 where: short stacking energy: -89.560 Base-Backbone interact. energy: -0.818 local terms energy: -92.606977 where: bonds (distance) C4'-P energy: -19.671 bonds (distance) P-C4' energy: -15.091 flat angles C4'-P-C4' energy: -19.746 flat angles P-C4'-P energy: -7.790 tors. eta vs tors. theta energy: -30.310 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: 7 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -312.011676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.011676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.143022 (E_RNA) where: Base-Base interactions energy: -211.676 where: short stacking energy: -93.248 Base-Backbone interact. energy: -0.101 local terms energy: -100.366533 where: bonds (distance) C4'-P energy: -19.053 bonds (distance) P-C4' energy: -20.291 flat angles C4'-P-C4' energy: -23.091 flat angles P-C4'-P energy: -9.578 tors. eta vs tors. theta energy: -28.354 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -293.456971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.456971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.713430 (E_RNA) where: Base-Base interactions energy: -203.356 where: short stacking energy: -88.527 Base-Backbone interact. energy: -0.018 local terms energy: -90.339285 where: bonds (distance) C4'-P energy: -15.252 bonds (distance) P-C4' energy: -18.132 flat angles C4'-P-C4' energy: -20.393 flat angles P-C4'-P energy: -10.995 tors. eta vs tors. theta energy: -25.568 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: 404 Temperature: 1.050000 Total energy: -292.633923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.633923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.821816 (E_RNA) where: Base-Base interactions energy: -207.694 where: short stacking energy: -89.316 Base-Backbone interact. energy: -0.428 local terms energy: -84.700097 where: bonds (distance) C4'-P energy: -15.431 bonds (distance) P-C4' energy: -14.768 flat angles C4'-P-C4' energy: -19.709 flat angles P-C4'-P energy: -7.039 tors. eta vs tors. theta energy: -27.752 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -290.840398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.840398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.918352 (E_RNA) where: Base-Base interactions energy: -193.394 where: short stacking energy: -82.955 Base-Backbone interact. energy: -0.005 local terms energy: -97.518563 where: bonds (distance) C4'-P energy: -16.619 bonds (distance) P-C4' energy: -18.477 flat angles C4'-P-C4' energy: -21.430 flat angles P-C4'-P energy: -13.466 tors. eta vs tors. theta energy: -27.527 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -280.070247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.070247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.163751 (E_RNA) where: Base-Base interactions energy: -191.879 where: short stacking energy: -83.470 Base-Backbone interact. energy: -0.003 local terms energy: -88.282110 where: bonds (distance) C4'-P energy: -15.252 bonds (distance) P-C4' energy: -18.892 flat angles C4'-P-C4' energy: -18.383 flat angles P-C4'-P energy: -11.841 tors. eta vs tors. theta energy: -23.914 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: 7, replica: 8 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -276.950384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.950384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.157370 (E_RNA) where: Base-Base interactions energy: -189.123 where: short stacking energy: -83.554 Base-Backbone interact. energy: -0.110 local terms energy: -87.923976 where: bonds (distance) C4'-P energy: -8.493 bonds (distance) P-C4' energy: -21.131 flat angles C4'-P-C4' energy: -19.576 flat angles P-C4'-P energy: -9.837 tors. eta vs tors. theta energy: -28.886 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -265.280650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.280650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.531154 (E_RNA) where: Base-Base interactions energy: -179.326 where: short stacking energy: -83.766 Base-Backbone interact. energy: -0.817 local terms energy: -86.387797 where: bonds (distance) C4'-P energy: -13.802 bonds (distance) P-C4' energy: -15.416 flat angles C4'-P-C4' energy: -17.796 flat angles P-C4'-P energy: -10.811 tors. eta vs tors. theta energy: -28.563 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -234.534974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.534974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.861320 (E_RNA) where: Base-Base interactions energy: -159.588 where: short stacking energy: -62.524 Base-Backbone interact. energy: -0.100 local terms energy: -75.173370 where: bonds (distance) C4'-P energy: -14.934 bonds (distance) P-C4' energy: -19.625 flat angles C4'-P-C4' energy: -13.616 flat angles P-C4'-P energy: -6.248 tors. eta vs tors. theta energy: -20.751 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -263.178394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.178394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.852506 (E_RNA) where: Base-Base interactions energy: -181.793 where: short stacking energy: -86.594 Base-Backbone interact. energy: -0.137 local terms energy: -81.922569 where: bonds (distance) C4'-P energy: -12.806 bonds (distance) P-C4' energy: -17.962 flat angles C4'-P-C4' energy: -16.560 flat angles P-C4'-P energy: -6.446 tors. eta vs tors. theta energy: -28.149 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -304.182022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.182022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.290248 (E_RNA) where: Base-Base interactions energy: -208.575 where: short stacking energy: -89.750 Base-Backbone interact. energy: -0.047 local terms energy: -95.667975 where: bonds (distance) C4'-P energy: -15.609 bonds (distance) P-C4' energy: -18.532 flat angles C4'-P-C4' energy: -20.100 flat angles P-C4'-P energy: -12.919 tors. eta vs tors. theta energy: -28.508 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: 2 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -298.574621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.574621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.004745 (E_RNA) where: Base-Base interactions energy: -203.483 where: short stacking energy: -87.545 Base-Backbone interact. energy: -0.046 local terms energy: -95.476292 where: bonds (distance) C4'-P energy: -16.146 bonds (distance) P-C4' energy: -19.354 flat angles C4'-P-C4' energy: -19.934 flat angles P-C4'-P energy: -10.492 tors. eta vs tors. theta energy: -29.550 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -291.008881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.008881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.037230 (E_RNA) where: Base-Base interactions energy: -209.128 where: short stacking energy: -89.813 Base-Backbone interact. energy: -0.013 local terms energy: -81.896101 where: bonds (distance) C4'-P energy: -10.685 bonds (distance) P-C4' energy: -15.423 flat angles C4'-P-C4' energy: -20.126 flat angles P-C4'-P energy: -8.161 tors. eta vs tors. theta energy: -27.502 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: 4, replica: 10 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -287.699085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.699085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.836953 (E_RNA) where: Base-Base interactions energy: -190.482 where: short stacking energy: -77.649 Base-Backbone interact. energy: -0.350 local terms energy: -97.005406 where: bonds (distance) C4'-P energy: -16.829 bonds (distance) P-C4' energy: -20.566 flat angles C4'-P-C4' energy: -18.213 flat angles P-C4'-P energy: -14.577 tors. eta vs tors. theta energy: -26.820 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: 1 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -280.248191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.248191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.316597 (E_RNA) where: Base-Base interactions energy: -192.854 where: short stacking energy: -77.334 Base-Backbone interact. energy: -0.016 local terms energy: -87.446674 where: bonds (distance) C4'-P energy: -14.173 bonds (distance) P-C4' energy: -17.374 flat angles C4'-P-C4' energy: -18.064 flat angles P-C4'-P energy: -13.356 tors. eta vs tors. theta energy: -24.479 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -281.178979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.178979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.341880 (E_RNA) where: Base-Base interactions energy: -196.127 where: short stacking energy: -83.337 Base-Backbone interact. energy: 0.892 local terms energy: -86.106753 where: bonds (distance) C4'-P energy: -18.743 bonds (distance) P-C4' energy: -18.269 flat angles C4'-P-C4' energy: -15.690 flat angles P-C4'-P energy: -7.762 tors. eta vs tors. theta energy: -25.643 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -276.897875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.897875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.987114 (E_RNA) where: Base-Base interactions energy: -194.747 where: short stacking energy: -81.526 Base-Backbone interact. energy: -0.020 local terms energy: -82.220335 where: bonds (distance) C4'-P energy: -18.234 bonds (distance) P-C4' energy: -15.594 flat angles C4'-P-C4' energy: -16.327 flat angles P-C4'-P energy: -8.053 tors. eta vs tors. theta energy: -24.012 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -244.256373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.256373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.383662 (E_RNA) where: Base-Base interactions energy: -167.821 where: short stacking energy: -64.134 Base-Backbone interact. energy: -2.495 local terms energy: -74.068150 where: bonds (distance) C4'-P energy: -15.729 bonds (distance) P-C4' energy: -16.138 flat angles C4'-P-C4' energy: -16.471 flat angles P-C4'-P energy: -10.177 tors. eta vs tors. theta energy: -15.553 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -267.398108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.398108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.488411 (E_RNA) where: Base-Base interactions energy: -192.597 where: short stacking energy: -78.037 Base-Backbone interact. energy: -0.122 local terms energy: -74.768875 where: bonds (distance) C4'-P energy: -14.531 bonds (distance) P-C4' energy: -13.714 flat angles C4'-P-C4' energy: -17.329 flat angles P-C4'-P energy: -7.892 tors. eta vs tors. theta energy: -21.302 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: 6 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -255.313259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.313259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.612348 (E_RNA) where: Base-Base interactions energy: -190.499 where: short stacking energy: -78.488 Base-Backbone interact. energy: -0.042 local terms energy: -65.071968 where: bonds (distance) C4'-P energy: -12.583 bonds (distance) P-C4' energy: -9.781 flat angles C4'-P-C4' energy: -13.123 flat angles P-C4'-P energy: -4.394 tors. eta vs tors. theta energy: -25.190 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -299.993353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.993353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.056108 (E_RNA) where: Base-Base interactions energy: -207.367 where: short stacking energy: -86.075 Base-Backbone interact. energy: -0.360 local terms energy: -92.328265 where: bonds (distance) C4'-P energy: -16.541 bonds (distance) P-C4' energy: -18.436 flat angles C4'-P-C4' energy: -19.234 flat angles P-C4'-P energy: -10.003 tors. eta vs tors. theta energy: -28.114 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -294.667535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.667535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.722732 (E_RNA) where: Base-Base interactions energy: -203.762 where: short stacking energy: -86.172 Base-Backbone interact. energy: -0.001 local terms energy: -90.959945 where: bonds (distance) C4'-P energy: -15.368 bonds (distance) P-C4' energy: -18.601 flat angles C4'-P-C4' energy: -18.367 flat angles P-C4'-P energy: -12.191 tors. eta vs tors. theta energy: -26.432 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -298.522359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.522359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.786319 (E_RNA) where: Base-Base interactions energy: -203.719 where: short stacking energy: -94.368 Base-Backbone interact. energy: -0.068 local terms energy: -94.998798 where: bonds (distance) C4'-P energy: -17.841 bonds (distance) P-C4' energy: -15.542 flat angles C4'-P-C4' energy: -21.043 flat angles P-C4'-P energy: -13.094 tors. eta vs tors. theta energy: -27.479 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -287.743913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.743913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.022501 (E_RNA) where: Base-Base interactions energy: -196.823 where: short stacking energy: -81.651 Base-Backbone interact. energy: -0.001 local terms energy: -91.198713 where: bonds (distance) C4'-P energy: -18.336 bonds (distance) P-C4' energy: -17.884 flat angles C4'-P-C4' energy: -18.649 flat angles P-C4'-P energy: -11.861 tors. eta vs tors. theta energy: -24.469 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: 3 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -292.920382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.920382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.223336 (E_RNA) where: Base-Base interactions energy: -204.820 where: short stacking energy: -89.960 Base-Backbone interact. energy: -0.367 local terms energy: -88.036151 where: bonds (distance) C4'-P energy: -15.335 bonds (distance) P-C4' energy: -14.070 flat angles C4'-P-C4' energy: -20.118 flat angles P-C4'-P energy: -13.361 tors. eta vs tors. theta energy: -25.151 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -281.400003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.400003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.483690 (E_RNA) where: Base-Base interactions energy: -193.930 where: short stacking energy: -78.356 Base-Backbone interact. energy: -0.157 local terms energy: -87.396298 where: bonds (distance) C4'-P energy: -13.734 bonds (distance) P-C4' energy: -17.454 flat angles C4'-P-C4' energy: -17.740 flat angles P-C4'-P energy: -13.307 tors. eta vs tors. theta energy: -25.161 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -275.182294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.182294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.285612 (E_RNA) where: Base-Base interactions energy: -183.666 where: short stacking energy: -74.257 Base-Backbone interact. energy: -0.323 local terms energy: -91.296174 where: bonds (distance) C4'-P energy: -19.219 bonds (distance) P-C4' energy: -18.878 flat angles C4'-P-C4' energy: -18.101 flat angles P-C4'-P energy: -7.966 tors. eta vs tors. theta energy: -27.132 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -243.167504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.167504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.228505 (E_RNA) where: Base-Base interactions energy: -158.327 where: short stacking energy: -64.876 Base-Backbone interact. energy: -0.450 local terms energy: -84.451721 where: bonds (distance) C4'-P energy: -12.263 bonds (distance) P-C4' energy: -17.600 flat angles C4'-P-C4' energy: -18.063 flat angles P-C4'-P energy: -14.903 tors. eta vs tors. theta energy: -21.623 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -262.719190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.719190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.974988 (E_RNA) where: Base-Base interactions energy: -178.073 where: short stacking energy: -83.491 Base-Backbone interact. energy: -0.167 local terms energy: -84.735070 where: bonds (distance) C4'-P energy: -16.299 bonds (distance) P-C4' energy: -13.768 flat angles C4'-P-C4' energy: -13.158 flat angles P-C4'-P energy: -13.665 tors. eta vs tors. theta energy: -27.845 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -267.595796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.595796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.935839 (E_RNA) where: Base-Base interactions energy: -181.526 where: short stacking energy: -76.460 Base-Backbone interact. energy: -0.002 local terms energy: -86.407197 where: bonds (distance) C4'-P energy: -8.139 bonds (distance) P-C4' energy: -18.846 flat angles C4'-P-C4' energy: -20.220 flat angles P-C4'-P energy: -11.855 tors. eta vs tors. theta energy: -27.347 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -304.836475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.836475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.879658 (E_RNA) where: Base-Base interactions energy: -211.188 where: short stacking energy: -92.280 Base-Backbone interact. energy: -0.230 local terms energy: -93.461553 where: bonds (distance) C4'-P energy: -16.648 bonds (distance) P-C4' energy: -21.135 flat angles C4'-P-C4' energy: -17.890 flat angles P-C4'-P energy: -11.335 tors. eta vs tors. theta energy: -26.454 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -299.662558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.662558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.672806 (E_RNA) where: Base-Base interactions energy: -204.075 where: short stacking energy: -91.144 Base-Backbone interact. energy: -0.003 local terms energy: -95.594844 where: bonds (distance) C4'-P energy: -17.745 bonds (distance) P-C4' energy: -18.067 flat angles C4'-P-C4' energy: -18.023 flat angles P-C4'-P energy: -13.577 tors. eta vs tors. theta energy: -28.183 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -292.318511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.318511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.624495 (E_RNA) where: Base-Base interactions energy: -207.475 where: short stacking energy: -91.206 Base-Backbone interact. energy: -0.070 local terms energy: -85.079147 where: bonds (distance) C4'-P energy: -13.907 bonds (distance) P-C4' energy: -18.082 flat angles C4'-P-C4' energy: -17.901 flat angles P-C4'-P energy: -8.802 tors. eta vs tors. theta energy: -26.387 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -290.351145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.351145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.475172 (E_RNA) where: Base-Base interactions energy: -195.722 where: short stacking energy: -79.004 Base-Backbone interact. energy: -0.050 local terms energy: -94.703767 where: bonds (distance) C4'-P energy: -14.971 bonds (distance) P-C4' energy: -18.258 flat angles C4'-P-C4' energy: -20.837 flat angles P-C4'-P energy: -15.855 tors. eta vs tors. theta energy: -24.782 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -281.960900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.960900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.106728 (E_RNA) where: Base-Base interactions energy: -196.917 where: short stacking energy: -82.062 Base-Backbone interact. energy: -0.006 local terms energy: -85.183573 where: bonds (distance) C4'-P energy: -11.720 bonds (distance) P-C4' energy: -16.711 flat angles C4'-P-C4' energy: -20.712 flat angles P-C4'-P energy: -10.995 tors. eta vs tors. theta energy: -25.044 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -284.960324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.960324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.088750 (E_RNA) where: Base-Base interactions energy: -200.930 where: short stacking energy: -85.256 Base-Backbone interact. energy: 0.848 local terms energy: -85.007064 where: bonds (distance) C4'-P energy: -14.118 bonds (distance) P-C4' energy: -18.940 flat angles C4'-P-C4' energy: -16.739 flat angles P-C4'-P energy: -9.526 tors. eta vs tors. theta energy: -25.684 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -279.059324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.059324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.417852 (E_RNA) where: Base-Base interactions energy: -195.396 where: short stacking energy: -86.598 Base-Backbone interact. energy: -0.009 local terms energy: -84.013237 where: bonds (distance) C4'-P energy: -13.165 bonds (distance) P-C4' energy: -14.146 flat angles C4'-P-C4' energy: -18.663 flat angles P-C4'-P energy: -9.590 tors. eta vs tors. theta energy: -28.449 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: 407 Temperature: 1.250000 Total energy: -248.238096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.238096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.446183 (E_RNA) where: Base-Base interactions energy: -176.694 where: short stacking energy: -67.345 Base-Backbone interact. energy: 0.055 local terms energy: -71.806982 where: bonds (distance) C4'-P energy: -11.034 bonds (distance) P-C4' energy: -16.117 flat angles C4'-P-C4' energy: -15.097 flat angles P-C4'-P energy: -7.695 tors. eta vs tors. theta energy: -21.863 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -255.614518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.614518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.687727 (E_RNA) where: Base-Base interactions energy: -177.978 where: short stacking energy: -66.498 Base-Backbone interact. energy: -0.615 local terms energy: -77.094866 where: bonds (distance) C4'-P energy: -13.448 bonds (distance) P-C4' energy: -13.667 flat angles C4'-P-C4' energy: -16.292 flat angles P-C4'-P energy: -14.355 tors. eta vs tors. theta energy: -19.333 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: 10, replica: 6 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -262.911864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.911864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.487171 (E_RNA) where: Base-Base interactions energy: -187.995 where: short stacking energy: -82.860 Base-Backbone interact. energy: -0.001 local terms energy: -75.491787 where: bonds (distance) C4'-P energy: -11.254 bonds (distance) P-C4' energy: -16.685 flat angles C4'-P-C4' energy: -18.927 flat angles P-C4'-P energy: -3.957 tors. eta vs tors. theta energy: -24.668 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: 4 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -301.248816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.248816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.403917 (E_RNA) where: Base-Base interactions energy: -206.004 where: short stacking energy: -90.249 Base-Backbone interact. energy: -0.000 local terms energy: -95.399300 where: bonds (distance) C4'-P energy: -17.135 bonds (distance) P-C4' energy: -17.250 flat angles C4'-P-C4' energy: -20.593 flat angles P-C4'-P energy: -12.693 tors. eta vs tors. theta energy: -27.728 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -305.805532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.805532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.805532 (E_RNA) where: Base-Base interactions energy: -213.303 where: short stacking energy: -92.917 Base-Backbone interact. energy: -0.004 local terms energy: -92.498489 where: bonds (distance) C4'-P energy: -15.126 bonds (distance) P-C4' energy: -20.107 flat angles C4'-P-C4' energy: -18.911 flat angles P-C4'-P energy: -8.601 tors. eta vs tors. theta energy: -29.753 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -297.206210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.206210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.590030 (E_RNA) where: Base-Base interactions energy: -201.753 where: short stacking energy: -88.416 Base-Backbone interact. energy: -0.085 local terms energy: -95.751315 where: bonds (distance) C4'-P energy: -17.070 bonds (distance) P-C4' energy: -14.699 flat angles C4'-P-C4' energy: -22.105 flat angles P-C4'-P energy: -12.534 tors. eta vs tors. theta energy: -29.343 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: 4, replica: 10 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -285.591692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.591692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.621065 (E_RNA) where: Base-Base interactions energy: -197.438 where: short stacking energy: -87.076 Base-Backbone interact. energy: -0.002 local terms energy: -88.181955 where: bonds (distance) C4'-P energy: -12.557 bonds (distance) P-C4' energy: -17.939 flat angles C4'-P-C4' energy: -19.459 flat angles P-C4'-P energy: -13.117 tors. eta vs tors. theta energy: -25.111 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: 5, replica: 8 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -287.703922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.703922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.946585 (E_RNA) where: Base-Base interactions energy: -202.631 where: short stacking energy: -87.411 Base-Backbone interact. energy: -0.101 local terms energy: -85.215152 where: bonds (distance) C4'-P energy: -15.347 bonds (distance) P-C4' energy: -15.488 flat angles C4'-P-C4' energy: -18.125 flat angles P-C4'-P energy: -9.247 tors. eta vs tors. theta energy: -27.008 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -279.171528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.171528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.316463 (E_RNA) where: Base-Base interactions energy: -193.752 where: short stacking energy: -83.209 Base-Backbone interact. energy: -0.378 local terms energy: -85.186348 where: bonds (distance) C4'-P energy: -14.118 bonds (distance) P-C4' energy: -15.287 flat angles C4'-P-C4' energy: -18.326 flat angles P-C4'-P energy: -10.729 tors. eta vs tors. theta energy: -26.725 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -278.897178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.897178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.114492 (E_RNA) where: Base-Base interactions energy: -185.500 where: short stacking energy: -81.655 Base-Backbone interact. energy: -0.155 local terms energy: -93.459285 where: bonds (distance) C4'-P energy: -16.556 bonds (distance) P-C4' energy: -17.092 flat angles C4'-P-C4' energy: -19.629 flat angles P-C4'-P energy: -14.016 tors. eta vs tors. theta energy: -26.167 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -271.130718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.130718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.678784 (E_RNA) where: Base-Base interactions energy: -187.196 where: short stacking energy: -79.481 Base-Backbone interact. energy: -0.111 local terms energy: -84.372115 where: bonds (distance) C4'-P energy: -7.385 bonds (distance) P-C4' energy: -15.012 flat angles C4'-P-C4' energy: -21.316 flat angles P-C4'-P energy: -14.165 tors. eta vs tors. theta energy: -26.494 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -271.286110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.286110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.444074 (E_RNA) where: Base-Base interactions energy: -186.327 where: short stacking energy: -85.217 Base-Backbone interact. energy: -0.100 local terms energy: -85.016889 where: bonds (distance) C4'-P energy: -15.439 bonds (distance) P-C4' energy: -14.727 flat angles C4'-P-C4' energy: -17.920 flat angles P-C4'-P energy: -9.152 tors. eta vs tors. theta energy: -27.780 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -272.567227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.567227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.670885 (E_RNA) where: Base-Base interactions energy: -195.636 where: short stacking energy: -80.134 Base-Backbone interact. energy: -0.044 local terms energy: -76.990927 where: bonds (distance) C4'-P energy: -15.637 bonds (distance) P-C4' energy: -16.111 flat angles C4'-P-C4' energy: -14.766 flat angles P-C4'-P energy: -8.531 tors. eta vs tors. theta energy: -21.946 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: 1, replica: 4 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -303.857186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.857186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.007592 (E_RNA) where: Base-Base interactions energy: -208.116 where: short stacking energy: -90.745 Base-Backbone interact. energy: -0.012 local terms energy: -95.879415 where: bonds (distance) C4'-P energy: -17.891 bonds (distance) P-C4' energy: -17.175 flat angles C4'-P-C4' energy: -20.603 flat angles P-C4'-P energy: -11.661 tors. eta vs tors. theta energy: -28.549 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: 409 Temperature: 0.950000 Total energy: -298.771129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.771129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.987758 (E_RNA) where: Base-Base interactions energy: -203.493 where: short stacking energy: -87.681 Base-Backbone interact. energy: -0.257 local terms energy: -95.238050 where: bonds (distance) C4'-P energy: -16.537 bonds (distance) P-C4' energy: -20.366 flat angles C4'-P-C4' energy: -18.626 flat angles P-C4'-P energy: -14.465 tors. eta vs tors. theta energy: -25.244 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -292.439608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.439608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.510759 (E_RNA) where: Base-Base interactions energy: -201.490 where: short stacking energy: -92.000 Base-Backbone interact. energy: -0.002 local terms energy: -91.019066 where: bonds (distance) C4'-P energy: -13.017 bonds (distance) P-C4' energy: -20.401 flat angles C4'-P-C4' energy: -19.729 flat angles P-C4'-P energy: -11.739 tors. eta vs tors. theta energy: -26.134 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: 8 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -293.009786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.009786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.201510 (E_RNA) where: Base-Base interactions energy: -202.551 where: short stacking energy: -89.310 Base-Backbone interact. energy: -0.001 local terms energy: -90.649991 where: bonds (distance) C4'-P energy: -16.009 bonds (distance) P-C4' energy: -18.055 flat angles C4'-P-C4' energy: -18.370 flat angles P-C4'-P energy: -12.955 tors. eta vs tors. theta energy: -25.261 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -287.642171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.642171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.832872 (E_RNA) where: Base-Base interactions energy: -199.649 where: short stacking energy: -89.521 Base-Backbone interact. energy: -0.002 local terms energy: -88.181733 where: bonds (distance) C4'-P energy: -15.985 bonds (distance) P-C4' energy: -16.839 flat angles C4'-P-C4' energy: -15.819 flat angles P-C4'-P energy: -14.538 tors. eta vs tors. theta energy: -25.000 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: 6, replica: 7 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -280.351295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.351295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.613409 (E_RNA) where: Base-Base interactions energy: -195.339 where: short stacking energy: -85.029 Base-Backbone interact. energy: -0.195 local terms energy: -85.079657 where: bonds (distance) C4'-P energy: -13.999 bonds (distance) P-C4' energy: -12.517 flat angles C4'-P-C4' energy: -20.809 flat angles P-C4'-P energy: -10.113 tors. eta vs tors. theta energy: -27.642 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -275.230995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.230995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.614254 (E_RNA) where: Base-Base interactions energy: -193.866 where: short stacking energy: -84.248 Base-Backbone interact. energy: -0.000 local terms energy: -81.747951 where: bonds (distance) C4'-P energy: -11.658 bonds (distance) P-C4' energy: -12.806 flat angles C4'-P-C4' energy: -17.337 flat angles P-C4'-P energy: -14.452 tors. eta vs tors. theta energy: -25.495 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -279.819364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.819364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.869836 (E_RNA) where: Base-Base interactions energy: -194.932 where: short stacking energy: -80.996 Base-Backbone interact. energy: -0.011 local terms energy: -84.926226 where: bonds (distance) C4'-P energy: -14.881 bonds (distance) P-C4' energy: -14.051 flat angles C4'-P-C4' energy: -19.794 flat angles P-C4'-P energy: -9.620 tors. eta vs tors. theta energy: -26.580 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: 9, replica: 5 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -255.938440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.938440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.131040 (E_RNA) where: Base-Base interactions energy: -181.322 where: short stacking energy: -71.801 Base-Backbone interact. energy: -0.163 local terms energy: -74.645849 where: bonds (distance) C4'-P energy: -17.464 bonds (distance) P-C4' energy: -10.937 flat angles C4'-P-C4' energy: -15.133 flat angles P-C4'-P energy: -9.469 tors. eta vs tors. theta energy: -21.643 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -266.977416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.977416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.198573 (E_RNA) where: Base-Base interactions energy: -185.314 where: short stacking energy: -76.164 Base-Backbone interact. energy: -0.014 local terms energy: -81.871120 where: bonds (distance) C4'-P energy: -13.291 bonds (distance) P-C4' energy: -18.020 flat angles C4'-P-C4' energy: -16.803 flat angles P-C4'-P energy: -10.014 tors. eta vs tors. theta energy: -23.743 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: 1, replica: 3 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -304.639104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.639104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.684373 (E_RNA) where: Base-Base interactions energy: -206.177 where: short stacking energy: -86.199 Base-Backbone interact. energy: -0.003 local terms energy: -98.504733 where: bonds (distance) C4'-P energy: -18.284 bonds (distance) P-C4' energy: -19.383 flat angles C4'-P-C4' energy: -20.805 flat angles P-C4'-P energy: -13.985 tors. eta vs tors. theta energy: -26.048 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -301.340085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.340085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.468249 (E_RNA) where: Base-Base interactions energy: -201.775 where: short stacking energy: -88.618 Base-Backbone interact. energy: -0.001 local terms energy: -99.692403 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -20.228 flat angles C4'-P-C4' energy: -17.837 flat angles P-C4'-P energy: -14.637 tors. eta vs tors. theta energy: -26.560 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -294.968163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.968163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.103483 (E_RNA) where: Base-Base interactions energy: -202.327 where: short stacking energy: -85.976 Base-Backbone interact. energy: -0.105 local terms energy: -92.670863 where: bonds (distance) C4'-P energy: -13.770 bonds (distance) P-C4' energy: -18.747 flat angles C4'-P-C4' energy: -19.151 flat angles P-C4'-P energy: -12.208 tors. eta vs tors. theta energy: -28.795 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -286.671374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.671374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.008083 (E_RNA) where: Base-Base interactions energy: -202.963 where: short stacking energy: -87.406 Base-Backbone interact. energy: -0.014 local terms energy: -84.031564 where: bonds (distance) C4'-P energy: -16.623 bonds (distance) P-C4' energy: -14.033 flat angles C4'-P-C4' energy: -19.417 flat angles P-C4'-P energy: -9.504 tors. eta vs tors. theta energy: -24.454 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -292.790633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.790633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.915162 (E_RNA) where: Base-Base interactions energy: -202.299 where: short stacking energy: -86.272 Base-Backbone interact. energy: -0.002 local terms energy: -90.614162 where: bonds (distance) C4'-P energy: -17.712 bonds (distance) P-C4' energy: -16.959 flat angles C4'-P-C4' energy: -14.843 flat angles P-C4'-P energy: -14.366 tors. eta vs tors. theta energy: -26.735 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -279.932977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.932977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.225253 (E_RNA) where: Base-Base interactions energy: -193.683 where: short stacking energy: -78.432 Base-Backbone interact. energy: -0.315 local terms energy: -86.227401 where: bonds (distance) C4'-P energy: -17.102 bonds (distance) P-C4' energy: -17.039 flat angles C4'-P-C4' energy: -16.858 flat angles P-C4'-P energy: -11.052 tors. eta vs tors. theta energy: -24.177 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: 6 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -279.666737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.666737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.006404 (E_RNA) where: Base-Base interactions energy: -192.424 where: short stacking energy: -80.420 Base-Backbone interact. energy: -0.291 local terms energy: -87.291123 where: bonds (distance) C4'-P energy: -19.521 bonds (distance) P-C4' energy: -13.021 flat angles C4'-P-C4' energy: -16.552 flat angles P-C4'-P energy: -10.434 tors. eta vs tors. theta energy: -27.763 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -271.172081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.172081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.346445 (E_RNA) where: Base-Base interactions energy: -190.285 where: short stacking energy: -82.926 Base-Backbone interact. energy: -0.006 local terms energy: -81.055642 where: bonds (distance) C4'-P energy: -14.193 bonds (distance) P-C4' energy: -11.587 flat angles C4'-P-C4' energy: -17.810 flat angles P-C4'-P energy: -12.743 tors. eta vs tors. theta energy: -24.724 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -275.229611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.229611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.312545 (E_RNA) where: Base-Base interactions energy: -197.742 where: short stacking energy: -83.894 Base-Backbone interact. energy: -0.102 local terms energy: -77.468798 where: bonds (distance) C4'-P energy: -13.114 bonds (distance) P-C4' energy: -14.333 flat angles C4'-P-C4' energy: -16.727 flat angles P-C4'-P energy: -6.390 tors. eta vs tors. theta energy: -26.904 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: 10, replica: 5 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -270.567991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.567991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.621382 (E_RNA) where: Base-Base interactions energy: -194.609 where: short stacking energy: -76.714 Base-Backbone interact. energy: -0.019 local terms energy: -75.993394 where: bonds (distance) C4'-P energy: -9.647 bonds (distance) P-C4' energy: -15.173 flat angles C4'-P-C4' energy: -17.814 flat angles P-C4'-P energy: -7.537 tors. eta vs tors. theta energy: -25.822 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: 1, replica: 3 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -302.561657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.561657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.710493 (E_RNA) where: Base-Base interactions energy: -207.444 where: short stacking energy: -90.921 Base-Backbone interact. energy: -0.149 local terms energy: -95.117383 where: bonds (distance) C4'-P energy: -20.945 bonds (distance) P-C4' energy: -13.065 flat angles C4'-P-C4' energy: -19.571 flat angles P-C4'-P energy: -11.963 tors. eta vs tors. theta energy: -29.572 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -296.822132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.822132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.056387 (E_RNA) where: Base-Base interactions energy: -203.665 where: short stacking energy: -90.031 Base-Backbone interact. energy: -0.000 local terms energy: -93.390573 where: bonds (distance) C4'-P energy: -17.047 bonds (distance) P-C4' energy: -19.394 flat angles C4'-P-C4' energy: -19.650 flat angles P-C4'-P energy: -11.793 tors. eta vs tors. theta energy: -25.507 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: 8 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -291.703240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.703240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.770887 (E_RNA) where: Base-Base interactions energy: -201.340 where: short stacking energy: -84.671 Base-Backbone interact. energy: -0.380 local terms energy: -90.050612 where: bonds (distance) C4'-P energy: -17.453 bonds (distance) P-C4' energy: -18.442 flat angles C4'-P-C4' energy: -15.918 flat angles P-C4'-P energy: -10.027 tors. eta vs tors. theta energy: -28.210 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -295.827335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.827335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.942637 (E_RNA) where: Base-Base interactions energy: -203.887 where: short stacking energy: -93.500 Base-Backbone interact. energy: -0.686 local terms energy: -91.369678 where: bonds (distance) C4'-P energy: -16.805 bonds (distance) P-C4' energy: -15.049 flat angles C4'-P-C4' energy: -20.691 flat angles P-C4'-P energy: -12.112 tors. eta vs tors. theta energy: -26.712 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: 7 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -283.742417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.742417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.829296 (E_RNA) where: Base-Base interactions energy: -195.726 where: short stacking energy: -87.927 Base-Backbone interact. energy: -0.082 local terms energy: -88.021092 where: bonds (distance) C4'-P energy: -15.796 bonds (distance) P-C4' energy: -15.033 flat angles C4'-P-C4' energy: -17.248 flat angles P-C4'-P energy: -12.230 tors. eta vs tors. theta energy: -27.714 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: 6, replica: 6 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -286.909467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.909467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.377029 (E_RNA) where: Base-Base interactions energy: -200.561 where: short stacking energy: -87.022 Base-Backbone interact. energy: -0.003 local terms energy: -86.813447 where: bonds (distance) C4'-P energy: -12.630 bonds (distance) P-C4' energy: -18.058 flat angles C4'-P-C4' energy: -16.805 flat angles P-C4'-P energy: -11.299 tors. eta vs tors. theta energy: -28.021 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -274.795616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.795616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.108871 (E_RNA) where: Base-Base interactions energy: -190.255 where: short stacking energy: -84.672 Base-Backbone interact. energy: -0.393 local terms energy: -84.460426 where: bonds (distance) C4'-P energy: -15.786 bonds (distance) P-C4' energy: -16.005 flat angles C4'-P-C4' energy: -16.843 flat angles P-C4'-P energy: -8.358 tors. eta vs tors. theta energy: -27.469 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -271.166868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.166868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.609372 (E_RNA) where: Base-Base interactions energy: -193.969 where: short stacking energy: -87.597 Base-Backbone interact. energy: -0.112 local terms energy: -77.528414 where: bonds (distance) C4'-P energy: -10.247 bonds (distance) P-C4' energy: -18.163 flat angles C4'-P-C4' energy: -13.366 flat angles P-C4'-P energy: -9.225 tors. eta vs tors. theta energy: -26.526 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -272.733326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.733326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.945371 (E_RNA) where: Base-Base interactions energy: -189.314 where: short stacking energy: -77.156 Base-Backbone interact. energy: -0.007 local terms energy: -83.623954 where: bonds (distance) C4'-P energy: -15.079 bonds (distance) P-C4' energy: -16.118 flat angles C4'-P-C4' energy: -18.735 flat angles P-C4'-P energy: -11.336 tors. eta vs tors. theta energy: -22.355 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: 10, replica: 5 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -260.619259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.619259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.088857 (E_RNA) where: Base-Base interactions energy: -180.256 where: short stacking energy: -73.612 Base-Backbone interact. energy: -0.262 local terms energy: -80.570933 where: bonds (distance) C4'-P energy: -18.270 bonds (distance) P-C4' energy: -11.892 flat angles C4'-P-C4' energy: -19.327 flat angles P-C4'-P energy: -8.400 tors. eta vs tors. theta energy: -22.682 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: 1, replica: 4 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -300.451390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.451390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.586236 (E_RNA) where: Base-Base interactions energy: -208.715 where: short stacking energy: -92.489 Base-Backbone interact. energy: -0.212 local terms energy: -91.659486 where: bonds (distance) C4'-P energy: -14.991 bonds (distance) P-C4' energy: -17.404 flat angles C4'-P-C4' energy: -18.921 flat angles P-C4'-P energy: -12.808 tors. eta vs tors. theta energy: -27.536 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -296.609366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.609366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.804701 (E_RNA) where: Base-Base interactions energy: -198.767 where: short stacking energy: -84.907 Base-Backbone interact. energy: -0.002 local terms energy: -98.035229 where: bonds (distance) C4'-P energy: -19.240 bonds (distance) P-C4' energy: -19.961 flat angles C4'-P-C4' energy: -18.554 flat angles P-C4'-P energy: -13.926 tors. eta vs tors. theta energy: -26.354 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -293.907273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.907273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.137498 (E_RNA) where: Base-Base interactions energy: -201.582 where: short stacking energy: -85.346 Base-Backbone interact. energy: -0.613 local terms energy: -91.942348 where: bonds (distance) C4'-P energy: -11.756 bonds (distance) P-C4' energy: -19.722 flat angles C4'-P-C4' energy: -20.656 flat angles P-C4'-P energy: -14.203 tors. eta vs tors. theta energy: -25.605 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -293.296017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.296017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.701037 (E_RNA) where: Base-Base interactions energy: -202.034 where: short stacking energy: -84.490 Base-Backbone interact. energy: -0.092 local terms energy: -91.575689 where: bonds (distance) C4'-P energy: -18.619 bonds (distance) P-C4' energy: -18.496 flat angles C4'-P-C4' energy: -16.223 flat angles P-C4'-P energy: -11.937 tors. eta vs tors. theta energy: -26.302 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: 6 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -288.141517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.141517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.249426 (E_RNA) where: Base-Base interactions energy: -191.745 where: short stacking energy: -84.915 Base-Backbone interact. energy: -0.090 local terms energy: -96.414584 where: bonds (distance) C4'-P energy: -15.475 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -19.941 flat angles P-C4'-P energy: -12.516 tors. eta vs tors. theta energy: -28.370 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: 7 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -277.548664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.548664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.599567 (E_RNA) where: Base-Base interactions energy: -182.446 where: short stacking energy: -81.125 Base-Backbone interact. energy: 0.178 local terms energy: -95.331863 where: bonds (distance) C4'-P energy: -20.233 bonds (distance) P-C4' energy: -18.658 flat angles C4'-P-C4' energy: -17.182 flat angles P-C4'-P energy: -14.157 tors. eta vs tors. theta energy: -25.102 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -270.758949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.758949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.136594 (E_RNA) where: Base-Base interactions energy: -189.168 where: short stacking energy: -82.361 Base-Backbone interact. energy: -0.002 local terms energy: -81.966285 where: bonds (distance) C4'-P energy: -11.821 bonds (distance) P-C4' energy: -17.380 flat angles C4'-P-C4' energy: -14.582 flat angles P-C4'-P energy: -12.869 tors. eta vs tors. theta energy: -25.315 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -277.829559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.829559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.974892 (E_RNA) where: Base-Base interactions energy: -186.536 where: short stacking energy: -77.616 Base-Backbone interact. energy: -0.592 local terms energy: -90.847500 where: bonds (distance) C4'-P energy: -15.931 bonds (distance) P-C4' energy: -17.673 flat angles C4'-P-C4' energy: -17.740 flat angles P-C4'-P energy: -11.655 tors. eta vs tors. theta energy: -27.849 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: 9 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -264.150179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.150179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.567975 (E_RNA) where: Base-Base interactions energy: -190.162 where: short stacking energy: -83.928 Base-Backbone interact. energy: -0.191 local terms energy: -74.215093 where: bonds (distance) C4'-P energy: -7.737 bonds (distance) P-C4' energy: -15.723 flat angles C4'-P-C4' energy: -20.733 flat angles P-C4'-P energy: -4.247 tors. eta vs tors. theta energy: -25.774 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: 5 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -270.704367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.704367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.868755 (E_RNA) where: Base-Base interactions energy: -195.223 where: short stacking energy: -80.574 Base-Backbone interact. energy: 0.047 local terms energy: -75.693571 where: bonds (distance) C4'-P energy: -18.035 bonds (distance) P-C4' energy: -15.620 flat angles C4'-P-C4' energy: -11.217 flat angles P-C4'-P energy: -9.688 tors. eta vs tors. theta energy: -21.134 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: 1, replica: 4 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -301.872047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.872047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.961840 (E_RNA) where: Base-Base interactions energy: -204.010 where: short stacking energy: -83.716 Base-Backbone interact. energy: -0.541 local terms energy: -97.410909 where: bonds (distance) C4'-P energy: -20.221 bonds (distance) P-C4' energy: -18.099 flat angles C4'-P-C4' energy: -18.954 flat angles P-C4'-P energy: -12.706 tors. eta vs tors. theta energy: -27.431 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -296.552483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.552483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.754029 (E_RNA) where: Base-Base interactions energy: -201.056 where: short stacking energy: -84.536 Base-Backbone interact. energy: -0.709 local terms energy: -94.989253 where: bonds (distance) C4'-P energy: -18.045 bonds (distance) P-C4' energy: -18.184 flat angles C4'-P-C4' energy: -20.084 flat angles P-C4'-P energy: -10.888 tors. eta vs tors. theta energy: -27.788 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -290.658346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.658346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.778583 (E_RNA) where: Base-Base interactions energy: -202.379 where: short stacking energy: -91.876 Base-Backbone interact. energy: -0.090 local terms energy: -88.309938 where: bonds (distance) C4'-P energy: -12.273 bonds (distance) P-C4' energy: -18.866 flat angles C4'-P-C4' energy: -19.473 flat angles P-C4'-P energy: -8.392 tors. eta vs tors. theta energy: -29.305 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: 6 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -293.629840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.629840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.639930 (E_RNA) where: Base-Base interactions energy: -201.501 where: short stacking energy: -85.805 Base-Backbone interact. energy: -0.007 local terms energy: -92.131658 where: bonds (distance) C4'-P energy: -13.733 bonds (distance) P-C4' energy: -19.949 flat angles C4'-P-C4' energy: -19.981 flat angles P-C4'-P energy: -12.749 tors. eta vs tors. theta energy: -25.720 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -288.217689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.217689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.358406 (E_RNA) where: Base-Base interactions energy: -193.249 where: short stacking energy: -79.301 Base-Backbone interact. energy: -0.122 local terms energy: -94.987345 where: bonds (distance) C4'-P energy: -14.374 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -18.152 flat angles P-C4'-P energy: -12.901 tors. eta vs tors. theta energy: -28.475 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -283.972915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.972915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.054851 (E_RNA) where: Base-Base interactions energy: -201.853 where: short stacking energy: -91.456 Base-Backbone interact. energy: -0.002 local terms energy: -82.199355 where: bonds (distance) C4'-P energy: -17.429 bonds (distance) P-C4' energy: -15.795 flat angles C4'-P-C4' energy: -15.160 flat angles P-C4'-P energy: -8.978 tors. eta vs tors. theta energy: -24.837 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -279.816781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.816781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.074553 (E_RNA) where: Base-Base interactions energy: -191.082 where: short stacking energy: -79.512 Base-Backbone interact. energy: -0.004 local terms energy: -88.988593 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -15.293 flat angles C4'-P-C4' energy: -17.093 flat angles P-C4'-P energy: -13.284 tors. eta vs tors. theta energy: -23.493 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -272.732746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.732746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.076533 (E_RNA) where: Base-Base interactions energy: -192.358 where: short stacking energy: -80.972 Base-Backbone interact. energy: -0.610 local terms energy: -80.108243 where: bonds (distance) C4'-P energy: -14.284 bonds (distance) P-C4' energy: -16.778 flat angles C4'-P-C4' energy: -17.167 flat angles P-C4'-P energy: -5.138 tors. eta vs tors. theta energy: -26.742 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: 9 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -272.592030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.592030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.933515 (E_RNA) where: Base-Base interactions energy: -186.528 where: short stacking energy: -78.059 Base-Backbone interact. energy: -0.001 local terms energy: -86.404272 where: bonds (distance) C4'-P energy: -18.423 bonds (distance) P-C4' energy: -13.113 flat angles C4'-P-C4' energy: -18.172 flat angles P-C4'-P energy: -10.107 tors. eta vs tors. theta energy: -26.590 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -254.949445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.949445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.679010 (E_RNA) where: Base-Base interactions energy: -184.612 where: short stacking energy: -82.941 Base-Backbone interact. energy: -0.096 local terms energy: -70.971157 where: bonds (distance) C4'-P energy: -5.887 bonds (distance) P-C4' energy: -16.838 flat angles C4'-P-C4' energy: -12.728 flat angles P-C4'-P energy: -9.559 tors. eta vs tors. theta energy: -25.959 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: 1, replica: 8 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -298.244294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.244294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.474728 (E_RNA) where: Base-Base interactions energy: -203.137 where: short stacking energy: -91.051 Base-Backbone interact. energy: -0.026 local terms energy: -95.311264 where: bonds (distance) C4'-P energy: -20.663 bonds (distance) P-C4' energy: -16.362 flat angles C4'-P-C4' energy: -17.707 flat angles P-C4'-P energy: -13.641 tors. eta vs tors. theta energy: -26.939 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: 4 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -295.900093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.900093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.422364 (E_RNA) where: Base-Base interactions energy: -204.642 where: short stacking energy: -86.572 Base-Backbone interact. energy: -0.072 local terms energy: -91.708343 where: bonds (distance) C4'-P energy: -16.859 bonds (distance) P-C4' energy: -18.601 flat angles C4'-P-C4' energy: -20.569 flat angles P-C4'-P energy: -8.728 tors. eta vs tors. theta energy: -26.952 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: 3, replica: 6 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -294.133450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.133450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.387541 (E_RNA) where: Base-Base interactions energy: -208.696 where: short stacking energy: -92.781 Base-Backbone interact. energy: -0.167 local terms energy: -85.523940 where: bonds (distance) C4'-P energy: -16.631 bonds (distance) P-C4' energy: -13.427 flat angles C4'-P-C4' energy: -18.244 flat angles P-C4'-P energy: -12.046 tors. eta vs tors. theta energy: -25.175 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -291.337860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.337860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.392642 (E_RNA) where: Base-Base interactions energy: -205.275 where: short stacking energy: -87.701 Base-Backbone interact. energy: -0.037 local terms energy: -86.079964 where: bonds (distance) C4'-P energy: -16.244 bonds (distance) P-C4' energy: -15.367 flat angles C4'-P-C4' energy: -16.687 flat angles P-C4'-P energy: -10.168 tors. eta vs tors. theta energy: -27.614 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: 1 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -290.467657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.467657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.510672 (E_RNA) where: Base-Base interactions energy: -201.923 where: short stacking energy: -89.410 Base-Backbone interact. energy: -0.001 local terms energy: -88.587098 where: bonds (distance) C4'-P energy: -16.066 bonds (distance) P-C4' energy: -15.019 flat angles C4'-P-C4' energy: -18.037 flat angles P-C4'-P energy: -13.285 tors. eta vs tors. theta energy: -26.180 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -285.233643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.233643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.269538 (E_RNA) where: Base-Base interactions energy: -191.963 where: short stacking energy: -84.025 Base-Backbone interact. energy: -0.001 local terms energy: -93.305146 where: bonds (distance) C4'-P energy: -20.759 bonds (distance) P-C4' energy: -20.060 flat angles C4'-P-C4' energy: -17.669 flat angles P-C4'-P energy: -11.250 tors. eta vs tors. theta energy: -23.568 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: 7, replica: 10 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -283.688532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.688532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.748382 (E_RNA) where: Base-Base interactions energy: -203.760 where: short stacking energy: -86.689 Base-Backbone interact. energy: -0.090 local terms energy: -79.897613 where: bonds (distance) C4'-P energy: -11.043 bonds (distance) P-C4' energy: -18.389 flat angles C4'-P-C4' energy: -15.528 flat angles P-C4'-P energy: -10.302 tors. eta vs tors. theta energy: -24.636 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: 7 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -273.766575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.766575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.539130 (E_RNA) where: Base-Base interactions energy: -183.446 where: short stacking energy: -81.527 Base-Backbone interact. energy: -0.107 local terms energy: -90.985664 where: bonds (distance) C4'-P energy: -14.399 bonds (distance) P-C4' energy: -17.100 flat angles C4'-P-C4' energy: -18.164 flat angles P-C4'-P energy: -14.709 tors. eta vs tors. theta energy: -26.613 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -266.793835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.793835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.952852 (E_RNA) where: Base-Base interactions energy: -180.288 where: short stacking energy: -73.603 Base-Backbone interact. energy: -0.102 local terms energy: -86.562646 where: bonds (distance) C4'-P energy: -20.081 bonds (distance) P-C4' energy: -18.689 flat angles C4'-P-C4' energy: -15.154 flat angles P-C4'-P energy: -8.948 tors. eta vs tors. theta energy: -23.692 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: 5 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -265.904562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.904562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.444604 (E_RNA) where: Base-Base interactions energy: -189.250 where: short stacking energy: -80.634 Base-Backbone interact. energy: -0.436 local terms energy: -76.758903 where: bonds (distance) C4'-P energy: -12.557 bonds (distance) P-C4' energy: -15.663 flat angles C4'-P-C4' energy: -14.814 flat angles P-C4'-P energy: -9.662 tors. eta vs tors. theta energy: -24.064 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -303.773799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.773799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.951990 (E_RNA) where: Base-Base interactions energy: -212.099 where: short stacking energy: -94.517 Base-Backbone interact. energy: -0.001 local terms energy: -91.852437 where: bonds (distance) C4'-P energy: -16.723 bonds (distance) P-C4' energy: -19.485 flat angles C4'-P-C4' energy: -19.195 flat angles P-C4'-P energy: -11.362 tors. eta vs tors. theta energy: -25.087 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -297.918617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.918617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.223373 (E_RNA) where: Base-Base interactions energy: -206.755 where: short stacking energy: -83.933 Base-Backbone interact. energy: -0.001 local terms energy: -91.466665 where: bonds (distance) C4'-P energy: -17.259 bonds (distance) P-C4' energy: -19.644 flat angles C4'-P-C4' energy: -19.219 flat angles P-C4'-P energy: -9.696 tors. eta vs tors. theta energy: -25.649 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -296.844064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.844064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.956464 (E_RNA) where: Base-Base interactions energy: -204.415 where: short stacking energy: -88.787 Base-Backbone interact. energy: -0.320 local terms energy: -92.221554 where: bonds (distance) C4'-P energy: -16.857 bonds (distance) P-C4' energy: -17.423 flat angles C4'-P-C4' energy: -19.778 flat angles P-C4'-P energy: -10.858 tors. eta vs tors. theta energy: -27.305 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -288.610083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.610083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.643558 (E_RNA) where: Base-Base interactions energy: -198.466 where: short stacking energy: -79.869 Base-Backbone interact. energy: -0.005 local terms energy: -90.172617 where: bonds (distance) C4'-P energy: -12.630 bonds (distance) P-C4' energy: -18.520 flat angles C4'-P-C4' energy: -19.119 flat angles P-C4'-P energy: -10.809 tors. eta vs tors. theta energy: -29.094 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -290.240369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.240369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.558042 (E_RNA) where: Base-Base interactions energy: -200.101 where: short stacking energy: -85.499 Base-Backbone interact. energy: 0.308 local terms energy: -90.765210 where: bonds (distance) C4'-P energy: -20.050 bonds (distance) P-C4' energy: -17.269 flat angles C4'-P-C4' energy: -14.575 flat angles P-C4'-P energy: -12.078 tors. eta vs tors. theta energy: -26.794 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: 2 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -283.326069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.326069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.403543 (E_RNA) where: Base-Base interactions energy: -200.565 where: short stacking energy: -87.867 Base-Backbone interact. energy: -0.751 local terms energy: -82.087509 where: bonds (distance) C4'-P energy: -16.594 bonds (distance) P-C4' energy: -15.308 flat angles C4'-P-C4' energy: -14.958 flat angles P-C4'-P energy: -9.400 tors. eta vs tors. theta energy: -25.828 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -278.562337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.562337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.822581 (E_RNA) where: Base-Base interactions energy: -196.471 where: short stacking energy: -80.318 Base-Backbone interact. energy: -0.033 local terms energy: -82.319133 where: bonds (distance) C4'-P energy: -12.612 bonds (distance) P-C4' energy: -15.555 flat angles C4'-P-C4' energy: -17.037 flat angles P-C4'-P energy: -10.584 tors. eta vs tors. theta energy: -26.531 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: 9 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -268.258137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.258137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.412741 (E_RNA) where: Base-Base interactions energy: -179.390 where: short stacking energy: -74.675 Base-Backbone interact. energy: -0.000 local terms energy: -89.021841 where: bonds (distance) C4'-P energy: -16.743 bonds (distance) P-C4' energy: -14.978 flat angles C4'-P-C4' energy: -18.327 flat angles P-C4'-P energy: -14.453 tors. eta vs tors. theta energy: -24.521 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: 7 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -266.272037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.272037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.379355 (E_RNA) where: Base-Base interactions energy: -182.317 where: short stacking energy: -72.663 Base-Backbone interact. energy: 0.579 local terms energy: -84.641303 where: bonds (distance) C4'-P energy: -16.345 bonds (distance) P-C4' energy: -13.996 flat angles C4'-P-C4' energy: -21.098 flat angles P-C4'-P energy: -9.874 tors. eta vs tors. theta energy: -23.328 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -270.184485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.184485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.445426 (E_RNA) where: Base-Base interactions energy: -185.640 where: short stacking energy: -80.661 Base-Backbone interact. energy: -0.103 local terms energy: -84.703106 where: bonds (distance) C4'-P energy: -16.186 bonds (distance) P-C4' energy: -13.704 flat angles C4'-P-C4' energy: -15.555 flat angles P-C4'-P energy: -14.021 tors. eta vs tors. theta energy: -25.238 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -308.398786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.398786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.790739 (E_RNA) where: Base-Base interactions energy: -213.452 where: short stacking energy: -91.655 Base-Backbone interact. energy: -0.159 local terms energy: -95.179757 where: bonds (distance) C4'-P energy: -13.911 bonds (distance) P-C4' energy: -17.015 flat angles C4'-P-C4' energy: -20.617 flat angles P-C4'-P energy: -14.451 tors. eta vs tors. theta energy: -29.186 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -298.787435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.787435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.805034 (E_RNA) where: Base-Base interactions energy: -204.118 where: short stacking energy: -89.619 Base-Backbone interact. energy: -0.002 local terms energy: -94.684925 where: bonds (distance) C4'-P energy: -17.459 bonds (distance) P-C4' energy: -17.290 flat angles C4'-P-C4' energy: -18.777 flat angles P-C4'-P energy: -14.318 tors. eta vs tors. theta energy: -26.841 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: 416 Temperature: 1.000000 Total energy: -291.801546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.801546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.932047 (E_RNA) where: Base-Base interactions energy: -200.783 where: short stacking energy: -84.253 Base-Backbone interact. energy: -0.293 local terms energy: -90.855937 where: bonds (distance) C4'-P energy: -15.340 bonds (distance) P-C4' energy: -17.240 flat angles C4'-P-C4' energy: -19.252 flat angles P-C4'-P energy: -13.165 tors. eta vs tors. theta energy: -25.859 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: 416 Temperature: 1.050000 Total energy: -298.353091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.353091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.381379 (E_RNA) where: Base-Base interactions energy: -207.120 where: short stacking energy: -88.760 Base-Backbone interact. energy: -0.077 local terms energy: -91.183898 where: bonds (distance) C4'-P energy: -13.805 bonds (distance) P-C4' energy: -15.986 flat angles C4'-P-C4' energy: -20.526 flat angles P-C4'-P energy: -11.998 tors. eta vs tors. theta energy: -28.869 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -288.098483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.098483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.234042 (E_RNA) where: Base-Base interactions energy: -193.397 where: short stacking energy: -80.606 Base-Backbone interact. energy: -0.915 local terms energy: -93.922602 where: bonds (distance) C4'-P energy: -18.826 bonds (distance) P-C4' energy: -20.085 flat angles C4'-P-C4' energy: -20.867 flat angles P-C4'-P energy: -7.359 tors. eta vs tors. theta energy: -26.786 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -280.981621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.981621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.032175 (E_RNA) where: Base-Base interactions energy: -191.225 where: short stacking energy: -81.539 Base-Backbone interact. energy: -0.026 local terms energy: -89.781435 where: bonds (distance) C4'-P energy: -15.022 bonds (distance) P-C4' energy: -17.605 flat angles C4'-P-C4' energy: -19.223 flat angles P-C4'-P energy: -13.472 tors. eta vs tors. theta energy: -24.460 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -282.045321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.045321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.406338 (E_RNA) where: Base-Base interactions energy: -193.703 where: short stacking energy: -82.306 Base-Backbone interact. energy: -0.446 local terms energy: -88.257359 where: bonds (distance) C4'-P energy: -15.580 bonds (distance) P-C4' energy: -15.413 flat angles C4'-P-C4' energy: -21.199 flat angles P-C4'-P energy: -11.603 tors. eta vs tors. theta energy: -24.463 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -277.334825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.334825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.762418 (E_RNA) where: Base-Base interactions energy: -198.382 where: short stacking energy: -84.139 Base-Backbone interact. energy: -0.245 local terms energy: -79.135782 where: bonds (distance) C4'-P energy: -15.078 bonds (distance) P-C4' energy: -13.279 flat angles C4'-P-C4' energy: -13.935 flat angles P-C4'-P energy: -10.994 tors. eta vs tors. theta energy: -25.849 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: 7 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -253.985783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.985783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.240835 (E_RNA) where: Base-Base interactions energy: -170.142 where: short stacking energy: -71.445 Base-Backbone interact. energy: -0.044 local terms energy: -84.054830 where: bonds (distance) C4'-P energy: -15.186 bonds (distance) P-C4' energy: -17.983 flat angles C4'-P-C4' energy: -18.785 flat angles P-C4'-P energy: -7.764 tors. eta vs tors. theta energy: -24.336 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -263.055368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.055368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.633218 (E_RNA) where: Base-Base interactions energy: -177.120 where: short stacking energy: -73.910 Base-Backbone interact. energy: -0.513 local terms energy: -85.999740 where: bonds (distance) C4'-P energy: -17.533 bonds (distance) P-C4' energy: -13.474 flat angles C4'-P-C4' energy: -17.633 flat angles P-C4'-P energy: -14.047 tors. eta vs tors. theta energy: -23.312 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -295.625576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.625576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.961459 (E_RNA) where: Base-Base interactions energy: -199.824 where: short stacking energy: -86.919 Base-Backbone interact. energy: -0.001 local terms energy: -96.136045 where: bonds (distance) C4'-P energy: -16.010 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -20.650 flat angles P-C4'-P energy: -12.048 tors. eta vs tors. theta energy: -26.791 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -298.432404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.432404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.619205 (E_RNA) where: Base-Base interactions energy: -201.248 where: short stacking energy: -87.130 Base-Backbone interact. energy: -0.125 local terms energy: -97.246062 where: bonds (distance) C4'-P energy: -17.893 bonds (distance) P-C4' energy: -19.897 flat angles C4'-P-C4' energy: -20.767 flat angles P-C4'-P energy: -9.988 tors. eta vs tors. theta energy: -28.699 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: 417 Temperature: 1.000000 Total energy: -297.667928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.667928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.321490 (E_RNA) where: Base-Base interactions energy: -203.637 where: short stacking energy: -88.120 Base-Backbone interact. energy: -0.028 local terms energy: -94.655750 where: bonds (distance) C4'-P energy: -16.027 bonds (distance) P-C4' energy: -16.434 flat angles C4'-P-C4' energy: -19.796 flat angles P-C4'-P energy: -14.826 tors. eta vs tors. theta energy: -27.573 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -289.893774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.893774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.162601 (E_RNA) where: Base-Base interactions energy: -194.370 where: short stacking energy: -85.380 Base-Backbone interact. energy: -0.092 local terms energy: -95.700584 where: bonds (distance) C4'-P energy: -17.276 bonds (distance) P-C4' energy: -17.889 flat angles C4'-P-C4' energy: -19.884 flat angles P-C4'-P energy: -13.490 tors. eta vs tors. theta energy: -27.162 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -286.365947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.365947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.574901 (E_RNA) where: Base-Base interactions energy: -202.585 where: short stacking energy: -87.254 Base-Backbone interact. energy: -0.030 local terms energy: -83.959694 where: bonds (distance) C4'-P energy: -13.626 bonds (distance) P-C4' energy: -20.073 flat angles C4'-P-C4' energy: -19.949 flat angles P-C4'-P energy: -8.105 tors. eta vs tors. theta energy: -22.207 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: 10 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -281.182432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.182432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.457770 (E_RNA) where: Base-Base interactions energy: -188.867 where: short stacking energy: -83.962 Base-Backbone interact. energy: -0.465 local terms energy: -92.126009 where: bonds (distance) C4'-P energy: -16.531 bonds (distance) P-C4' energy: -16.930 flat angles C4'-P-C4' energy: -19.046 flat angles P-C4'-P energy: -15.382 tors. eta vs tors. theta energy: -24.238 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -280.774167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.774167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.902534 (E_RNA) where: Base-Base interactions energy: -193.600 where: short stacking energy: -80.739 Base-Backbone interact. energy: -0.003 local terms energy: -87.300173 where: bonds (distance) C4'-P energy: -17.786 bonds (distance) P-C4' energy: -15.090 flat angles C4'-P-C4' energy: -19.493 flat angles P-C4'-P energy: -11.759 tors. eta vs tors. theta energy: -23.172 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: 9 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -271.529572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.529572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.875274 (E_RNA) where: Base-Base interactions energy: -191.522 where: short stacking energy: -79.679 Base-Backbone interact. energy: 1.736 local terms energy: -82.089356 where: bonds (distance) C4'-P energy: -15.464 bonds (distance) P-C4' energy: -13.863 flat angles C4'-P-C4' energy: -16.143 flat angles P-C4'-P energy: -13.751 tors. eta vs tors. theta energy: -22.868 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: 7 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -272.571114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.571114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.072324 (E_RNA) where: Base-Base interactions energy: -189.068 where: short stacking energy: -82.438 Base-Backbone interact. energy: -0.115 local terms energy: -83.888843 where: bonds (distance) C4'-P energy: -10.226 bonds (distance) P-C4' energy: -19.002 flat angles C4'-P-C4' energy: -18.216 flat angles P-C4'-P energy: -10.986 tors. eta vs tors. theta energy: -25.459 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: 5 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -241.495123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.495123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.225568 (E_RNA) where: Base-Base interactions energy: -170.741 where: short stacking energy: -71.231 Base-Backbone interact. energy: -0.697 local terms energy: -70.787631 where: bonds (distance) C4'-P energy: -15.797 bonds (distance) P-C4' energy: -14.159 flat angles C4'-P-C4' energy: -14.650 flat angles P-C4'-P energy: -7.692 tors. eta vs tors. theta energy: -18.490 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: 1, replica: 4 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -299.903908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.903908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.981906 (E_RNA) where: Base-Base interactions energy: -206.044 where: short stacking energy: -88.483 Base-Backbone interact. energy: -0.019 local terms energy: -93.918280 where: bonds (distance) C4'-P energy: -16.481 bonds (distance) P-C4' energy: -13.812 flat angles C4'-P-C4' energy: -20.853 flat angles P-C4'-P energy: -15.177 tors. eta vs tors. theta energy: -27.594 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: 6 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -296.144463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.144463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.160582 (E_RNA) where: Base-Base interactions energy: -200.666 where: short stacking energy: -83.849 Base-Backbone interact. energy: -0.000 local terms energy: -95.494722 where: bonds (distance) C4'-P energy: -19.612 bonds (distance) P-C4' energy: -20.394 flat angles C4'-P-C4' energy: -16.948 flat angles P-C4'-P energy: -12.353 tors. eta vs tors. theta energy: -26.187 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: 3, replica: 8 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -293.904673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.904673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.194324 (E_RNA) where: Base-Base interactions energy: -201.535 where: short stacking energy: -86.169 Base-Backbone interact. energy: -0.212 local terms energy: -92.447844 where: bonds (distance) C4'-P energy: -19.372 bonds (distance) P-C4' energy: -15.073 flat angles C4'-P-C4' energy: -18.150 flat angles P-C4'-P energy: -12.968 tors. eta vs tors. theta energy: -26.884 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -291.292876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.292876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.473190 (E_RNA) where: Base-Base interactions energy: -201.624 where: short stacking energy: -89.943 Base-Backbone interact. energy: -0.001 local terms energy: -89.847760 where: bonds (distance) C4'-P energy: -11.531 bonds (distance) P-C4' energy: -17.158 flat angles C4'-P-C4' energy: -20.827 flat angles P-C4'-P energy: -15.186 tors. eta vs tors. theta energy: -25.146 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -282.586995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.586995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.665637 (E_RNA) where: Base-Base interactions energy: -195.999 where: short stacking energy: -86.185 Base-Backbone interact. energy: 1.556 local terms energy: -88.222329 where: bonds (distance) C4'-P energy: -16.308 bonds (distance) P-C4' energy: -14.746 flat angles C4'-P-C4' energy: -17.823 flat angles P-C4'-P energy: -14.653 tors. eta vs tors. theta energy: -24.693 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -281.867107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.867107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.909888 (E_RNA) where: Base-Base interactions energy: -199.020 where: short stacking energy: -85.061 Base-Backbone interact. energy: -0.002 local terms energy: -82.888243 where: bonds (distance) C4'-P energy: -13.115 bonds (distance) P-C4' energy: -13.983 flat angles C4'-P-C4' energy: -17.313 flat angles P-C4'-P energy: -11.924 tors. eta vs tors. theta energy: -26.553 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: 7, replica: 9 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -276.948078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.948078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.100633 (E_RNA) where: Base-Base interactions energy: -192.241 where: short stacking energy: -81.009 Base-Backbone interact. energy: 3.230 local terms energy: -88.089909 where: bonds (distance) C4'-P energy: -16.026 bonds (distance) P-C4' energy: -15.263 flat angles C4'-P-C4' energy: -16.898 flat angles P-C4'-P energy: -12.682 tors. eta vs tors. theta energy: -27.221 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: 2 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -258.223981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.223981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.489422 (E_RNA) where: Base-Base interactions energy: -180.424 where: short stacking energy: -74.707 Base-Backbone interact. energy: 2.098 local terms energy: -80.164051 where: bonds (distance) C4'-P energy: -10.480 bonds (distance) P-C4' energy: -12.804 flat angles C4'-P-C4' energy: -16.581 flat angles P-C4'-P energy: -15.524 tors. eta vs tors. theta energy: -24.775 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -268.731659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.731659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.150615 (E_RNA) where: Base-Base interactions energy: -181.128 where: short stacking energy: -76.940 Base-Backbone interact. energy: -0.010 local terms energy: -88.012564 where: bonds (distance) C4'-P energy: -17.347 bonds (distance) P-C4' energy: -16.646 flat angles C4'-P-C4' energy: -18.406 flat angles P-C4'-P energy: -11.114 tors. eta vs tors. theta energy: -24.499 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: 10, replica: 7 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -274.534347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.534347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.616126 (E_RNA) where: Base-Base interactions energy: -196.067 where: short stacking energy: -81.963 Base-Backbone interact. energy: -0.006 local terms energy: -78.542710 where: bonds (distance) C4'-P energy: -10.294 bonds (distance) P-C4' energy: -17.516 flat angles C4'-P-C4' energy: -16.100 flat angles P-C4'-P energy: -9.459 tors. eta vs tors. theta energy: -25.173 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -300.321918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.321918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.461457 (E_RNA) where: Base-Base interactions energy: -204.020 where: short stacking energy: -87.121 Base-Backbone interact. energy: -0.093 local terms energy: -96.348322 where: bonds (distance) C4'-P energy: -18.957 bonds (distance) P-C4' energy: -16.553 flat angles C4'-P-C4' energy: -20.796 flat angles P-C4'-P energy: -11.785 tors. eta vs tors. theta energy: -28.257 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -299.182511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.182511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.208759 (E_RNA) where: Base-Base interactions energy: -204.979 where: short stacking energy: -84.900 Base-Backbone interact. energy: -0.001 local terms energy: -94.228433 where: bonds (distance) C4'-P energy: -19.177 bonds (distance) P-C4' energy: -18.302 flat angles C4'-P-C4' energy: -20.440 flat angles P-C4'-P energy: -8.584 tors. eta vs tors. theta energy: -27.726 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -297.832970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.832970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.882377 (E_RNA) where: Base-Base interactions energy: -202.437 where: short stacking energy: -88.440 Base-Backbone interact. energy: -0.097 local terms energy: -95.348821 where: bonds (distance) C4'-P energy: -17.438 bonds (distance) P-C4' energy: -17.730 flat angles C4'-P-C4' energy: -20.004 flat angles P-C4'-P energy: -11.480 tors. eta vs tors. theta energy: -28.696 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -285.276574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.276574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.835307 (E_RNA) where: Base-Base interactions energy: -201.574 where: short stacking energy: -83.749 Base-Backbone interact. energy: -0.597 local terms energy: -83.664343 where: bonds (distance) C4'-P energy: -11.878 bonds (distance) P-C4' energy: -15.643 flat angles C4'-P-C4' energy: -16.751 flat angles P-C4'-P energy: -12.534 tors. eta vs tors. theta energy: -26.859 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -290.096877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.096877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.121030 (E_RNA) where: Base-Base interactions energy: -200.244 where: short stacking energy: -84.896 Base-Backbone interact. energy: -0.006 local terms energy: -89.871060 where: bonds (distance) C4'-P energy: -14.194 bonds (distance) P-C4' energy: -16.855 flat angles C4'-P-C4' energy: -18.185 flat angles P-C4'-P energy: -13.891 tors. eta vs tors. theta energy: -26.745 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: 6, replica: 9 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -284.905353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.905353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.085626 (E_RNA) where: Base-Base interactions energy: -196.183 where: short stacking energy: -85.901 Base-Backbone interact. energy: -0.001 local terms energy: -88.902120 where: bonds (distance) C4'-P energy: -16.494 bonds (distance) P-C4' energy: -18.016 flat angles C4'-P-C4' energy: -17.654 flat angles P-C4'-P energy: -10.475 tors. eta vs tors. theta energy: -26.263 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: 10 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -275.620946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.620946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.992867 (E_RNA) where: Base-Base interactions energy: -193.312 where: short stacking energy: -85.162 Base-Backbone interact. energy: -0.134 local terms energy: -82.547110 where: bonds (distance) C4'-P energy: -16.872 bonds (distance) P-C4' energy: -10.945 flat angles C4'-P-C4' energy: -18.243 flat angles P-C4'-P energy: -11.807 tors. eta vs tors. theta energy: -24.681 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: 8, replica: 5 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -277.109204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.109204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.652263 (E_RNA) where: Base-Base interactions energy: -196.563 where: short stacking energy: -86.992 Base-Backbone interact. energy: -0.002 local terms energy: -81.087588 where: bonds (distance) C4'-P energy: -11.717 bonds (distance) P-C4' energy: -14.865 flat angles C4'-P-C4' energy: -16.932 flat angles P-C4'-P energy: -13.100 tors. eta vs tors. theta energy: -24.473 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: 9, replica: 2 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -248.136425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.136425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.699160 (E_RNA) where: Base-Base interactions energy: -175.803 where: short stacking energy: -72.905 Base-Backbone interact. energy: -0.129 local terms energy: -72.766919 where: bonds (distance) C4'-P energy: -14.405 bonds (distance) P-C4' energy: -16.848 flat angles C4'-P-C4' energy: -18.743 flat angles P-C4'-P energy: -5.794 tors. eta vs tors. theta energy: -16.976 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -260.584086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.584086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.872110 (E_RNA) where: Base-Base interactions energy: -179.340 where: short stacking energy: -83.044 Base-Backbone interact. energy: -0.000 local terms energy: -81.531487 where: bonds (distance) C4'-P energy: -16.218 bonds (distance) P-C4' energy: -14.888 flat angles C4'-P-C4' energy: -18.236 flat angles P-C4'-P energy: -6.648 tors. eta vs tors. theta energy: -25.541 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: 1, replica: 8 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -299.581273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.581273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.640346 (E_RNA) where: Base-Base interactions energy: -202.072 where: short stacking energy: -89.968 Base-Backbone interact. energy: -0.100 local terms energy: -97.467576 where: bonds (distance) C4'-P energy: -16.561 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -21.351 flat angles P-C4'-P energy: -11.954 tors. eta vs tors. theta energy: -25.841 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: 4 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -294.581494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.581494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.627251 (E_RNA) where: Base-Base interactions energy: -199.102 where: short stacking energy: -84.271 Base-Backbone interact. energy: -0.099 local terms energy: -95.427149 where: bonds (distance) C4'-P energy: -19.206 bonds (distance) P-C4' energy: -18.823 flat angles C4'-P-C4' energy: -19.911 flat angles P-C4'-P energy: -10.784 tors. eta vs tors. theta energy: -26.702 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -297.355276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.355276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.618638 (E_RNA) where: Base-Base interactions energy: -208.990 where: short stacking energy: -89.240 Base-Backbone interact. energy: -0.260 local terms energy: -88.368316 where: bonds (distance) C4'-P energy: -16.408 bonds (distance) P-C4' energy: -17.793 flat angles C4'-P-C4' energy: -17.161 flat angles P-C4'-P energy: -9.030 tors. eta vs tors. theta energy: -27.976 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: 6 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -288.302749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.302749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.400870 (E_RNA) where: Base-Base interactions energy: -194.747 where: short stacking energy: -85.126 Base-Backbone interact. energy: -0.068 local terms energy: -93.585723 where: bonds (distance) C4'-P energy: -14.821 bonds (distance) P-C4' energy: -19.207 flat angles C4'-P-C4' energy: -19.459 flat angles P-C4'-P energy: -12.197 tors. eta vs tors. theta energy: -27.902 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -286.456950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.456950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.480008 (E_RNA) where: Base-Base interactions energy: -198.199 where: short stacking energy: -87.440 Base-Backbone interact. energy: -0.476 local terms energy: -87.805378 where: bonds (distance) C4'-P energy: -14.354 bonds (distance) P-C4' energy: -12.646 flat angles C4'-P-C4' energy: -19.163 flat angles P-C4'-P energy: -15.292 tors. eta vs tors. theta energy: -26.350 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -281.893435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.893435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.558505 (E_RNA) where: Base-Base interactions energy: -191.435 where: short stacking energy: -85.749 Base-Backbone interact. energy: -0.582 local terms energy: -90.541534 where: bonds (distance) C4'-P energy: -14.098 bonds (distance) P-C4' energy: -16.009 flat angles C4'-P-C4' energy: -20.139 flat angles P-C4'-P energy: -13.163 tors. eta vs tors. theta energy: -27.133 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -278.667221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.667221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.763970 (E_RNA) where: Base-Base interactions energy: -190.298 where: short stacking energy: -81.206 Base-Backbone interact. energy: -0.391 local terms energy: -88.074797 where: bonds (distance) C4'-P energy: -15.654 bonds (distance) P-C4' energy: -15.244 flat angles C4'-P-C4' energy: -17.223 flat angles P-C4'-P energy: -12.148 tors. eta vs tors. theta energy: -27.805 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -274.497131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.497131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.856632 (E_RNA) where: Base-Base interactions energy: -194.946 where: short stacking energy: -86.831 Base-Backbone interact. energy: 0.989 local terms energy: -80.898884 where: bonds (distance) C4'-P energy: -15.637 bonds (distance) P-C4' energy: -14.786 flat angles C4'-P-C4' energy: -11.815 flat angles P-C4'-P energy: -11.921 tors. eta vs tors. theta energy: -26.739 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -267.814921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.814921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.947802 (E_RNA) where: Base-Base interactions energy: -180.396 where: short stacking energy: -72.676 Base-Backbone interact. energy: -0.614 local terms energy: -86.937438 where: bonds (distance) C4'-P energy: -13.968 bonds (distance) P-C4' energy: -19.799 flat angles C4'-P-C4' energy: -16.748 flat angles P-C4'-P energy: -11.429 tors. eta vs tors. theta energy: -24.994 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: 10, replica: 2 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -231.515742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.515742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.489904 (E_RNA) where: Base-Base interactions energy: -154.127 where: short stacking energy: -61.894 Base-Backbone interact. energy: -0.009 local terms energy: -79.353948 where: bonds (distance) C4'-P energy: -14.649 bonds (distance) P-C4' energy: -16.667 flat angles C4'-P-C4' energy: -16.303 flat angles P-C4'-P energy: -9.058 tors. eta vs tors. theta energy: -22.677 Dist. restrs. and SS energy: 1.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -304.475363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.475363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.643284 (E_RNA) where: Base-Base interactions energy: -204.334 where: short stacking energy: -83.869 Base-Backbone interact. energy: -0.002 local terms energy: -100.306681 where: bonds (distance) C4'-P energy: -19.943 bonds (distance) P-C4' energy: -21.247 flat angles C4'-P-C4' energy: -18.192 flat angles P-C4'-P energy: -15.159 tors. eta vs tors. theta energy: -25.765 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: 1 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -293.975915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.975915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.191630 (E_RNA) where: Base-Base interactions energy: -202.946 where: short stacking energy: -87.014 Base-Backbone interact. energy: -0.015 local terms energy: -91.230289 where: bonds (distance) C4'-P energy: -16.829 bonds (distance) P-C4' energy: -19.054 flat angles C4'-P-C4' energy: -19.375 flat angles P-C4'-P energy: -10.232 tors. eta vs tors. theta energy: -25.740 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -303.106134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.106134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.454757 (E_RNA) where: Base-Base interactions energy: -208.234 where: short stacking energy: -91.042 Base-Backbone interact. energy: -0.005 local terms energy: -95.215667 where: bonds (distance) C4'-P energy: -19.000 bonds (distance) P-C4' energy: -20.327 flat angles C4'-P-C4' energy: -16.537 flat angles P-C4'-P energy: -10.999 tors. eta vs tors. theta energy: -28.353 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: 4, replica: 3 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -295.324433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.324433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.350169 (E_RNA) where: Base-Base interactions energy: -197.681 where: short stacking energy: -88.239 Base-Backbone interact. energy: -0.002 local terms energy: -97.667322 where: bonds (distance) C4'-P energy: -18.346 bonds (distance) P-C4' energy: -16.462 flat angles C4'-P-C4' energy: -21.118 flat angles P-C4'-P energy: -13.656 tors. eta vs tors. theta energy: -28.085 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -294.270975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.270975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.374074 (E_RNA) where: Base-Base interactions energy: -202.896 where: short stacking energy: -90.790 Base-Backbone interact. energy: -0.003 local terms energy: -91.475236 where: bonds (distance) C4'-P energy: -21.686 bonds (distance) P-C4' energy: -14.606 flat angles C4'-P-C4' energy: -19.420 flat angles P-C4'-P energy: -9.961 tors. eta vs tors. theta energy: -25.803 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -282.485368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.485368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.126065 (E_RNA) where: Base-Base interactions energy: -190.119 where: short stacking energy: -85.053 Base-Backbone interact. energy: -0.000 local terms energy: -93.006381 where: bonds (distance) C4'-P energy: -16.435 bonds (distance) P-C4' energy: -17.374 flat angles C4'-P-C4' energy: -20.226 flat angles P-C4'-P energy: -12.197 tors. eta vs tors. theta energy: -26.775 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: 5 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -273.867818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.867818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.188054 (E_RNA) where: Base-Base interactions energy: -193.343 where: short stacking energy: -82.335 Base-Backbone interact. energy: -0.002 local terms energy: -80.843106 where: bonds (distance) C4'-P energy: -9.291 bonds (distance) P-C4' energy: -14.912 flat angles C4'-P-C4' energy: -18.484 flat angles P-C4'-P energy: -11.599 tors. eta vs tors. theta energy: -26.557 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -276.032265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.032265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.113058 (E_RNA) where: Base-Base interactions energy: -185.272 where: short stacking energy: -77.565 Base-Backbone interact. energy: -0.001 local terms energy: -90.840038 where: bonds (distance) C4'-P energy: -18.226 bonds (distance) P-C4' energy: -17.590 flat angles C4'-P-C4' energy: -17.372 flat angles P-C4'-P energy: -13.231 tors. eta vs tors. theta energy: -24.422 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: 7 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -269.701875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.701875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.131760 (E_RNA) where: Base-Base interactions energy: -187.831 where: short stacking energy: -82.344 Base-Backbone interact. energy: -0.059 local terms energy: -82.241871 where: bonds (distance) C4'-P energy: -16.338 bonds (distance) P-C4' energy: -16.266 flat angles C4'-P-C4' energy: -18.160 flat angles P-C4'-P energy: -7.523 tors. eta vs tors. theta energy: -23.955 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -252.216945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.216945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.314404 (E_RNA) where: Base-Base interactions energy: -175.716 where: short stacking energy: -77.816 Base-Backbone interact. energy: -0.001 local terms energy: -76.597124 where: bonds (distance) C4'-P energy: -10.814 bonds (distance) P-C4' energy: -10.944 flat angles C4'-P-C4' energy: -18.174 flat angles P-C4'-P energy: -9.900 tors. eta vs tors. theta energy: -26.765 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: 1, replica: 8 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -299.661901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.661901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.716964 (E_RNA) where: Base-Base interactions energy: -198.661 where: short stacking energy: -84.262 Base-Backbone interact. energy: -0.402 local terms energy: -100.654496 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -18.037 flat angles C4'-P-C4' energy: -21.143 flat angles P-C4'-P energy: -12.698 tors. eta vs tors. theta energy: -28.482 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: 1 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -297.156536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.156536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.389501 (E_RNA) where: Base-Base interactions energy: -204.640 where: short stacking energy: -92.293 Base-Backbone interact. energy: -0.575 local terms energy: -92.174462 where: bonds (distance) C4'-P energy: -16.176 bonds (distance) P-C4' energy: -19.904 flat angles C4'-P-C4' energy: -15.625 flat angles P-C4'-P energy: -13.134 tors. eta vs tors. theta energy: -27.335 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -291.782778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.782778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.211637 (E_RNA) where: Base-Base interactions energy: -199.691 where: short stacking energy: -85.663 Base-Backbone interact. energy: -0.007 local terms energy: -92.513092 where: bonds (distance) C4'-P energy: -20.352 bonds (distance) P-C4' energy: -17.015 flat angles C4'-P-C4' energy: -18.068 flat angles P-C4'-P energy: -9.393 tors. eta vs tors. theta energy: -27.686 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -285.059237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.059237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.096345 (E_RNA) where: Base-Base interactions energy: -199.596 where: short stacking energy: -83.500 Base-Backbone interact. energy: 0.796 local terms energy: -86.296424 where: bonds (distance) C4'-P energy: -13.803 bonds (distance) P-C4' energy: -15.764 flat angles C4'-P-C4' energy: -15.350 flat angles P-C4'-P energy: -13.184 tors. eta vs tors. theta energy: -28.196 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -283.125312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.125312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.300477 (E_RNA) where: Base-Base interactions energy: -190.417 where: short stacking energy: -84.100 Base-Backbone interact. energy: -0.003 local terms energy: -92.880452 where: bonds (distance) C4'-P energy: -13.426 bonds (distance) P-C4' energy: -19.407 flat angles C4'-P-C4' energy: -18.741 flat angles P-C4'-P energy: -14.820 tors. eta vs tors. theta energy: -26.486 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -279.626153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.626153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.863561 (E_RNA) where: Base-Base interactions energy: -189.955 where: short stacking energy: -81.288 Base-Backbone interact. energy: -0.043 local terms energy: -89.865548 where: bonds (distance) C4'-P energy: -16.992 bonds (distance) P-C4' energy: -15.232 flat angles C4'-P-C4' energy: -16.615 flat angles P-C4'-P energy: -15.479 tors. eta vs tors. theta energy: -25.548 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: 5 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -277.264127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.264127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.324221 (E_RNA) where: Base-Base interactions energy: -194.200 where: short stacking energy: -84.328 Base-Backbone interact. energy: 0.011 local terms energy: -83.135483 where: bonds (distance) C4'-P energy: -12.465 bonds (distance) P-C4' energy: -15.402 flat angles C4'-P-C4' energy: -18.431 flat angles P-C4'-P energy: -13.696 tors. eta vs tors. theta energy: -23.141 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: 10 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -274.384549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.384549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.970073 (E_RNA) where: Base-Base interactions energy: -191.347 where: short stacking energy: -78.555 Base-Backbone interact. energy: -0.193 local terms energy: -83.429644 where: bonds (distance) C4'-P energy: -17.981 bonds (distance) P-C4' energy: -18.036 flat angles C4'-P-C4' energy: -17.282 flat angles P-C4'-P energy: -4.751 tors. eta vs tors. theta energy: -25.379 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: 7 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -267.933241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.933241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.945422 (E_RNA) where: Base-Base interactions energy: -196.264 where: short stacking energy: -81.694 Base-Backbone interact. energy: -0.043 local terms energy: -71.638606 where: bonds (distance) C4'-P energy: -10.123 bonds (distance) P-C4' energy: -18.382 flat angles C4'-P-C4' energy: -9.623 flat angles P-C4'-P energy: -10.884 tors. eta vs tors. theta energy: -22.626 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -257.413523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.413523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.755277 (E_RNA) where: Base-Base interactions energy: -183.625 where: short stacking energy: -77.250 Base-Backbone interact. energy: -0.038 local terms energy: -74.092171 where: bonds (distance) C4'-P energy: -10.960 bonds (distance) P-C4' energy: -11.109 flat angles C4'-P-C4' energy: -14.536 flat angles P-C4'-P energy: -14.310 tors. eta vs tors. theta energy: -23.178 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: 1, replica: 8 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -303.919995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.919995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.980716 (E_RNA) where: Base-Base interactions energy: -206.117 where: short stacking energy: -87.542 Base-Backbone interact. energy: -0.453 local terms energy: -97.411443 where: bonds (distance) C4'-P energy: -16.224 bonds (distance) P-C4' energy: -19.619 flat angles C4'-P-C4' energy: -20.290 flat angles P-C4'-P energy: -14.688 tors. eta vs tors. theta energy: -26.591 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -300.844714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.844714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.861484 (E_RNA) where: Base-Base interactions energy: -204.096 where: short stacking energy: -88.781 Base-Backbone interact. energy: -0.002 local terms energy: -96.763161 where: bonds (distance) C4'-P energy: -19.571 bonds (distance) P-C4' energy: -19.843 flat angles C4'-P-C4' energy: -18.259 flat angles P-C4'-P energy: -12.428 tors. eta vs tors. theta energy: -26.662 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: 3, replica: 1 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -290.439555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.439555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.501651 (E_RNA) where: Base-Base interactions energy: -199.557 where: short stacking energy: -82.143 Base-Backbone interact. energy: -0.003 local terms energy: -90.941365 where: bonds (distance) C4'-P energy: -18.263 bonds (distance) P-C4' energy: -15.800 flat angles C4'-P-C4' energy: -17.947 flat angles P-C4'-P energy: -13.722 tors. eta vs tors. theta energy: -25.209 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -288.090809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.090809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.380844 (E_RNA) where: Base-Base interactions energy: -198.472 where: short stacking energy: -87.182 Base-Backbone interact. energy: 1.484 local terms energy: -91.392902 where: bonds (distance) C4'-P energy: -19.388 bonds (distance) P-C4' energy: -19.175 flat angles C4'-P-C4' energy: -16.916 flat angles P-C4'-P energy: -10.627 tors. eta vs tors. theta energy: -25.287 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -284.429474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.429474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.885517 (E_RNA) where: Base-Base interactions energy: -192.012 where: short stacking energy: -80.288 Base-Backbone interact. energy: -0.012 local terms energy: -92.861540 where: bonds (distance) C4'-P energy: -16.435 bonds (distance) P-C4' energy: -18.035 flat angles C4'-P-C4' energy: -19.278 flat angles P-C4'-P energy: -14.465 tors. eta vs tors. theta energy: -24.648 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -278.654148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.654148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.700569 (E_RNA) where: Base-Base interactions energy: -183.593 where: short stacking energy: -75.140 Base-Backbone interact. energy: -0.497 local terms energy: -94.610278 where: bonds (distance) C4'-P energy: -18.154 bonds (distance) P-C4' energy: -16.253 flat angles C4'-P-C4' energy: -20.008 flat angles P-C4'-P energy: -16.218 tors. eta vs tors. theta energy: -23.977 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: 7, replica: 9 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -284.515685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.515685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.727670 (E_RNA) where: Base-Base interactions energy: -196.177 where: short stacking energy: -87.949 Base-Backbone interact. energy: -0.251 local terms energy: -88.298936 where: bonds (distance) C4'-P energy: -16.593 bonds (distance) P-C4' energy: -15.596 flat angles C4'-P-C4' energy: -18.948 flat angles P-C4'-P energy: -10.615 tors. eta vs tors. theta energy: -26.547 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: 7 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -269.117669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.117669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.302713 (E_RNA) where: Base-Base interactions energy: -185.078 where: short stacking energy: -83.738 Base-Backbone interact. energy: -0.063 local terms energy: -84.161786 where: bonds (distance) C4'-P energy: -17.517 bonds (distance) P-C4' energy: -17.668 flat angles C4'-P-C4' energy: -13.370 flat angles P-C4'-P energy: -11.121 tors. eta vs tors. theta energy: -24.487 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -273.092323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.092323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.646985 (E_RNA) where: Base-Base interactions energy: -192.421 where: short stacking energy: -80.017 Base-Backbone interact. energy: -0.084 local terms energy: -81.141616 where: bonds (distance) C4'-P energy: -15.673 bonds (distance) P-C4' energy: -10.927 flat angles C4'-P-C4' energy: -19.992 flat angles P-C4'-P energy: -7.496 tors. eta vs tors. theta energy: -27.054 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -265.151922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.151922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.579730 (E_RNA) where: Base-Base interactions energy: -181.030 where: short stacking energy: -80.434 Base-Backbone interact. energy: -0.031 local terms energy: -84.518346 where: bonds (distance) C4'-P energy: -17.215 bonds (distance) P-C4' energy: -18.999 flat angles C4'-P-C4' energy: -18.897 flat angles P-C4'-P energy: -4.062 tors. eta vs tors. theta energy: -25.345 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -309.001500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.001500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.043812 (E_RNA) where: Base-Base interactions energy: -211.782 where: short stacking energy: -92.157 Base-Backbone interact. energy: -0.102 local terms energy: -97.159097 where: bonds (distance) C4'-P energy: -17.832 bonds (distance) P-C4' energy: -18.283 flat angles C4'-P-C4' energy: -20.803 flat angles P-C4'-P energy: -12.577 tors. eta vs tors. theta energy: -27.665 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -298.659484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.659484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.692798 (E_RNA) where: Base-Base interactions energy: -205.120 where: short stacking energy: -86.832 Base-Backbone interact. energy: -0.000 local terms energy: -93.571959 where: bonds (distance) C4'-P energy: -14.918 bonds (distance) P-C4' energy: -17.920 flat angles C4'-P-C4' energy: -18.886 flat angles P-C4'-P energy: -16.535 tors. eta vs tors. theta energy: -25.314 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -294.160745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.160745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.198987 (E_RNA) where: Base-Base interactions energy: -204.428 where: short stacking energy: -83.616 Base-Backbone interact. energy: -0.106 local terms energy: -89.664556 where: bonds (distance) C4'-P energy: -14.656 bonds (distance) P-C4' energy: -17.790 flat angles C4'-P-C4' energy: -20.980 flat angles P-C4'-P energy: -10.311 tors. eta vs tors. theta energy: -25.927 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: 4, replica: 6 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -291.569560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.569560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.792788 (E_RNA) where: Base-Base interactions energy: -206.018 where: short stacking energy: -86.284 Base-Backbone interact. energy: -0.128 local terms energy: -85.646748 where: bonds (distance) C4'-P energy: -17.807 bonds (distance) P-C4' energy: -16.251 flat angles C4'-P-C4' energy: -18.666 flat angles P-C4'-P energy: -4.649 tors. eta vs tors. theta energy: -28.274 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: 5 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -289.148011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.148011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.178017 (E_RNA) where: Base-Base interactions energy: -201.274 where: short stacking energy: -86.882 Base-Backbone interact. energy: -0.513 local terms energy: -87.390949 where: bonds (distance) C4'-P energy: -19.207 bonds (distance) P-C4' energy: -17.529 flat angles C4'-P-C4' energy: -13.763 flat angles P-C4'-P energy: -9.529 tors. eta vs tors. theta energy: -27.363 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: 6, replica: 4 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -283.104839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.104839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.162066 (E_RNA) where: Base-Base interactions energy: -193.793 where: short stacking energy: -83.251 Base-Backbone interact. energy: -0.702 local terms energy: -88.667154 where: bonds (distance) C4'-P energy: -16.966 bonds (distance) P-C4' energy: -13.677 flat angles C4'-P-C4' energy: -19.575 flat angles P-C4'-P energy: -12.632 tors. eta vs tors. theta energy: -25.817 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -282.113388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.113388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.244418 (E_RNA) where: Base-Base interactions energy: -190.441 where: short stacking energy: -84.397 Base-Backbone interact. energy: -0.015 local terms energy: -91.787702 where: bonds (distance) C4'-P energy: -19.570 bonds (distance) P-C4' energy: -17.605 flat angles C4'-P-C4' energy: -18.486 flat angles P-C4'-P energy: -12.574 tors. eta vs tors. theta energy: -23.552 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: 424 Temperature: 1.250000 Total energy: -275.557988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.557988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.829362 (E_RNA) where: Base-Base interactions energy: -193.354 where: short stacking energy: -84.622 Base-Backbone interact. energy: -0.001 local terms energy: -82.474876 where: bonds (distance) C4'-P energy: -10.529 bonds (distance) P-C4' energy: -15.968 flat angles C4'-P-C4' energy: -20.174 flat angles P-C4'-P energy: -13.133 tors. eta vs tors. theta energy: -22.670 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -265.814683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.814683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.112484 (E_RNA) where: Base-Base interactions energy: -182.103 where: short stacking energy: -73.421 Base-Backbone interact. energy: -0.767 local terms energy: -83.241978 where: bonds (distance) C4'-P energy: -12.325 bonds (distance) P-C4' energy: -16.773 flat angles C4'-P-C4' energy: -16.652 flat angles P-C4'-P energy: -12.819 tors. eta vs tors. theta energy: -24.673 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -259.451586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.451586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.960811 (E_RNA) where: Base-Base interactions energy: -184.490 where: short stacking energy: -77.541 Base-Backbone interact. energy: -0.002 local terms energy: -75.468662 where: bonds (distance) C4'-P energy: -12.363 bonds (distance) P-C4' energy: -14.342 flat angles C4'-P-C4' energy: -14.196 flat angles P-C4'-P energy: -9.874 tors. eta vs tors. theta energy: -24.693 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -300.128670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.128670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.235829 (E_RNA) where: Base-Base interactions energy: -210.541 where: short stacking energy: -89.275 Base-Backbone interact. energy: -0.003 local terms energy: -89.691603 where: bonds (distance) C4'-P energy: -13.502 bonds (distance) P-C4' energy: -18.938 flat angles C4'-P-C4' energy: -18.216 flat angles P-C4'-P energy: -14.081 tors. eta vs tors. theta energy: -24.954 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: 8 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -298.694897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.694897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.712892 (E_RNA) where: Base-Base interactions energy: -206.999 where: short stacking energy: -90.454 Base-Backbone interact. energy: -0.048 local terms energy: -91.665725 where: bonds (distance) C4'-P energy: -18.602 bonds (distance) P-C4' energy: -13.186 flat angles C4'-P-C4' energy: -20.076 flat angles P-C4'-P energy: -11.747 tors. eta vs tors. theta energy: -28.055 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -290.807446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.807446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.170549 (E_RNA) where: Base-Base interactions energy: -196.555 where: short stacking energy: -83.795 Base-Backbone interact. energy: -0.745 local terms energy: -93.870201 where: bonds (distance) C4'-P energy: -17.972 bonds (distance) P-C4' energy: -16.883 flat angles C4'-P-C4' energy: -21.421 flat angles P-C4'-P energy: -9.686 tors. eta vs tors. theta energy: -27.908 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: 5 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -295.072709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.072709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.183089 (E_RNA) where: Base-Base interactions energy: -206.349 where: short stacking energy: -90.077 Base-Backbone interact. energy: -0.431 local terms energy: -88.403443 where: bonds (distance) C4'-P energy: -16.316 bonds (distance) P-C4' energy: -15.988 flat angles C4'-P-C4' energy: -19.247 flat angles P-C4'-P energy: -10.762 tors. eta vs tors. theta energy: -26.091 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: 425 Temperature: 1.100000 Total energy: -283.669935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.669935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.986800 (E_RNA) where: Base-Base interactions energy: -197.423 where: short stacking energy: -86.827 Base-Backbone interact. energy: -0.978 local terms energy: -85.585331 where: bonds (distance) C4'-P energy: -14.694 bonds (distance) P-C4' energy: -14.677 flat angles C4'-P-C4' energy: -18.759 flat angles P-C4'-P energy: -13.102 tors. eta vs tors. theta energy: -24.353 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -282.431602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.431602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.730267 (E_RNA) where: Base-Base interactions energy: -195.395 where: short stacking energy: -86.374 Base-Backbone interact. energy: -0.854 local terms energy: -86.481214 where: bonds (distance) C4'-P energy: -16.939 bonds (distance) P-C4' energy: -18.271 flat angles C4'-P-C4' energy: -17.607 flat angles P-C4'-P energy: -7.735 tors. eta vs tors. theta energy: -25.929 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -284.892661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.892661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.177016 (E_RNA) where: Base-Base interactions energy: -196.906 where: short stacking energy: -85.823 Base-Backbone interact. energy: -0.289 local terms energy: -87.982249 where: bonds (distance) C4'-P energy: -16.337 bonds (distance) P-C4' energy: -12.904 flat angles C4'-P-C4' energy: -18.789 flat angles P-C4'-P energy: -13.765 tors. eta vs tors. theta energy: -26.188 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -276.433767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.433767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.609387 (E_RNA) where: Base-Base interactions energy: -196.879 where: short stacking energy: -82.228 Base-Backbone interact. energy: -0.069 local terms energy: -79.660964 where: bonds (distance) C4'-P energy: -11.825 bonds (distance) P-C4' energy: -14.900 flat angles C4'-P-C4' energy: -18.598 flat angles P-C4'-P energy: -7.522 tors. eta vs tors. theta energy: -26.816 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: 425 Temperature: 1.300000 Total energy: -241.918135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.918135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.435006 (E_RNA) where: Base-Base interactions energy: -161.894 where: short stacking energy: -64.549 Base-Backbone interact. energy: -0.493 local terms energy: -80.047838 where: bonds (distance) C4'-P energy: -14.346 bonds (distance) P-C4' energy: -15.073 flat angles C4'-P-C4' energy: -17.172 flat angles P-C4'-P energy: -12.226 tors. eta vs tors. theta energy: -21.231 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: 10, replica: 2 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -258.975042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.975042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.362199 (E_RNA) where: Base-Base interactions energy: -182.397 where: short stacking energy: -75.743 Base-Backbone interact. energy: -0.024 local terms energy: -76.940934 where: bonds (distance) C4'-P energy: -14.128 bonds (distance) P-C4' energy: -12.886 flat angles C4'-P-C4' energy: -21.415 flat angles P-C4'-P energy: -7.615 tors. eta vs tors. theta energy: -20.896 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -307.974151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.974151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.139835 (E_RNA) where: Base-Base interactions energy: -213.925 where: short stacking energy: -93.267 Base-Backbone interact. energy: -0.072 local terms energy: -94.143303 where: bonds (distance) C4'-P energy: -18.572 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -20.265 flat angles P-C4'-P energy: -6.933 tors. eta vs tors. theta energy: -27.955 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: 3 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -298.581851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.581851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.731159 (E_RNA) where: Base-Base interactions energy: -201.395 where: short stacking energy: -87.888 Base-Backbone interact. energy: -1.214 local terms energy: -96.122541 where: bonds (distance) C4'-P energy: -18.188 bonds (distance) P-C4' energy: -17.988 flat angles C4'-P-C4' energy: -21.050 flat angles P-C4'-P energy: -11.299 tors. eta vs tors. theta energy: -27.597 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: 426 Temperature: 1.000000 Total energy: -298.850368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.850368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.928520 (E_RNA) where: Base-Base interactions energy: -203.251 where: short stacking energy: -90.447 Base-Backbone interact. energy: 0.934 local terms energy: -96.610995 where: bonds (distance) C4'-P energy: -15.168 bonds (distance) P-C4' energy: -18.416 flat angles C4'-P-C4' energy: -20.733 flat angles P-C4'-P energy: -16.294 tors. eta vs tors. theta energy: -26.001 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -288.821750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.821750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.910948 (E_RNA) where: Base-Base interactions energy: -201.718 where: short stacking energy: -86.168 Base-Backbone interact. energy: -0.002 local terms energy: -87.191327 where: bonds (distance) C4'-P energy: -14.479 bonds (distance) P-C4' energy: -16.337 flat angles C4'-P-C4' energy: -18.264 flat angles P-C4'-P energy: -10.900 tors. eta vs tors. theta energy: -27.211 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: 6 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -286.072372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.072372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.308513 (E_RNA) where: Base-Base interactions energy: -190.311 where: short stacking energy: -82.458 Base-Backbone interact. energy: -0.009 local terms energy: -95.988758 where: bonds (distance) C4'-P energy: -17.993 bonds (distance) P-C4' energy: -18.343 flat angles C4'-P-C4' energy: -18.794 flat angles P-C4'-P energy: -16.269 tors. eta vs tors. theta energy: -24.590 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: 6, replica: 7 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -280.726272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.726272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.948051 (E_RNA) where: Base-Base interactions energy: -196.366 where: short stacking energy: -80.432 Base-Backbone interact. energy: -0.006 local terms energy: -84.575122 where: bonds (distance) C4'-P energy: -13.509 bonds (distance) P-C4' energy: -15.789 flat angles C4'-P-C4' energy: -19.144 flat angles P-C4'-P energy: -10.849 tors. eta vs tors. theta energy: -25.285 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: 4 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -276.625031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.625031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.891142 (E_RNA) where: Base-Base interactions energy: -194.205 where: short stacking energy: -83.006 Base-Backbone interact. energy: -0.050 local terms energy: -82.636915 where: bonds (distance) C4'-P energy: -12.721 bonds (distance) P-C4' energy: -13.088 flat angles C4'-P-C4' energy: -18.257 flat angles P-C4'-P energy: -10.698 tors. eta vs tors. theta energy: -27.872 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -273.246852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.246852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.656057 (E_RNA) where: Base-Base interactions energy: -191.627 where: short stacking energy: -78.102 Base-Backbone interact. energy: -0.008 local terms energy: -82.021144 where: bonds (distance) C4'-P energy: -13.671 bonds (distance) P-C4' energy: -15.308 flat angles C4'-P-C4' energy: -15.927 flat angles P-C4'-P energy: -10.893 tors. eta vs tors. theta energy: -26.223 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: 426 Temperature: 1.300000 Total energy: -270.749354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.749354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.058869 (E_RNA) where: Base-Base interactions energy: -189.492 where: short stacking energy: -80.532 Base-Backbone interact. energy: -0.087 local terms energy: -81.479093 where: bonds (distance) C4'-P energy: -16.755 bonds (distance) P-C4' energy: -14.598 flat angles C4'-P-C4' energy: -14.616 flat angles P-C4'-P energy: -8.905 tors. eta vs tors. theta energy: -26.606 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -265.175768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.175768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.417255 (E_RNA) where: Base-Base interactions energy: -181.287 where: short stacking energy: -69.735 Base-Backbone interact. energy: 0.223 local terms energy: -84.352970 where: bonds (distance) C4'-P energy: -17.037 bonds (distance) P-C4' energy: -17.719 flat angles C4'-P-C4' energy: -17.274 flat angles P-C4'-P energy: -11.616 tors. eta vs tors. theta energy: -20.707 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: 8 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -303.963273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.963273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.178169 (E_RNA) where: Base-Base interactions energy: -207.911 where: short stacking energy: -91.711 Base-Backbone interact. energy: -0.001 local terms energy: -96.266307 where: bonds (distance) C4'-P energy: -19.282 bonds (distance) P-C4' energy: -19.671 flat angles C4'-P-C4' energy: -20.161 flat angles P-C4'-P energy: -9.174 tors. eta vs tors. theta energy: -27.977 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: 1 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -300.807099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.807099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.890254 (E_RNA) where: Base-Base interactions energy: -204.716 where: short stacking energy: -89.682 Base-Backbone interact. energy: -0.003 local terms energy: -96.170719 where: bonds (distance) C4'-P energy: -19.629 bonds (distance) P-C4' energy: -17.407 flat angles C4'-P-C4' energy: -21.594 flat angles P-C4'-P energy: -12.289 tors. eta vs tors. theta energy: -25.252 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -293.944809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.944809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.240069 (E_RNA) where: Base-Base interactions energy: -199.267 where: short stacking energy: -84.892 Base-Backbone interact. energy: -0.392 local terms energy: -94.581612 where: bonds (distance) C4'-P energy: -15.462 bonds (distance) P-C4' energy: -17.459 flat angles C4'-P-C4' energy: -19.293 flat angles P-C4'-P energy: -15.085 tors. eta vs tors. theta energy: -27.282 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -288.392426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.392426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.508452 (E_RNA) where: Base-Base interactions energy: -191.185 where: short stacking energy: -79.569 Base-Backbone interact. energy: -0.477 local terms energy: -96.845950 where: bonds (distance) C4'-P energy: -18.513 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -19.356 flat angles P-C4'-P energy: -14.115 tors. eta vs tors. theta energy: -27.128 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: 5 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -288.438527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.438527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.585029 (E_RNA) where: Base-Base interactions energy: -198.285 where: short stacking energy: -88.143 Base-Backbone interact. energy: -0.010 local terms energy: -90.289807 where: bonds (distance) C4'-P energy: -11.672 bonds (distance) P-C4' energy: -19.737 flat angles C4'-P-C4' energy: -20.784 flat angles P-C4'-P energy: -11.468 tors. eta vs tors. theta energy: -26.627 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: 4 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -281.394438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.394438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.612623 (E_RNA) where: Base-Base interactions energy: -193.696 where: short stacking energy: -79.550 Base-Backbone interact. energy: -0.414 local terms energy: -87.502579 where: bonds (distance) C4'-P energy: -14.925 bonds (distance) P-C4' energy: -16.481 flat angles C4'-P-C4' energy: -18.793 flat angles P-C4'-P energy: -12.209 tors. eta vs tors. theta energy: -25.094 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -279.037303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.037303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.210371 (E_RNA) where: Base-Base interactions energy: -197.792 where: short stacking energy: -85.877 Base-Backbone interact. energy: -0.127 local terms energy: -81.291166 where: bonds (distance) C4'-P energy: -13.616 bonds (distance) P-C4' energy: -15.173 flat angles C4'-P-C4' energy: -17.632 flat angles P-C4'-P energy: -11.432 tors. eta vs tors. theta energy: -23.439 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -271.154625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.154625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.358886 (E_RNA) where: Base-Base interactions energy: -182.782 where: short stacking energy: -81.761 Base-Backbone interact. energy: -0.001 local terms energy: -88.575846 where: bonds (distance) C4'-P energy: -14.088 bonds (distance) P-C4' energy: -18.507 flat angles C4'-P-C4' energy: -17.639 flat angles P-C4'-P energy: -12.226 tors. eta vs tors. theta energy: -26.116 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -249.984316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.984316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.286570 (E_RNA) where: Base-Base interactions energy: -170.010 where: short stacking energy: -71.845 Base-Backbone interact. energy: -0.204 local terms energy: -80.072136 where: bonds (distance) C4'-P energy: -15.303 bonds (distance) P-C4' energy: -15.817 flat angles C4'-P-C4' energy: -20.026 flat angles P-C4'-P energy: -10.334 tors. eta vs tors. theta energy: -18.592 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -263.296172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.296172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.015363 (E_RNA) where: Base-Base interactions energy: -181.203 where: short stacking energy: -73.568 Base-Backbone interact. energy: -1.199 local terms energy: -81.613651 where: bonds (distance) C4'-P energy: -15.153 bonds (distance) P-C4' energy: -14.173 flat angles C4'-P-C4' energy: -18.183 flat angles P-C4'-P energy: -10.651 tors. eta vs tors. theta energy: -23.455 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -302.692230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.692230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.879319 (E_RNA) where: Base-Base interactions energy: -207.422 where: short stacking energy: -91.577 Base-Backbone interact. energy: -0.003 local terms energy: -95.453996 where: bonds (distance) C4'-P energy: -18.856 bonds (distance) P-C4' energy: -17.698 flat angles C4'-P-C4' energy: -21.698 flat angles P-C4'-P energy: -9.939 tors. eta vs tors. theta energy: -27.263 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -308.680404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.680404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.762192 (E_RNA) where: Base-Base interactions energy: -212.126 where: short stacking energy: -91.896 Base-Backbone interact. energy: -0.395 local terms energy: -96.240689 where: bonds (distance) C4'-P energy: -17.344 bonds (distance) P-C4' energy: -19.365 flat angles C4'-P-C4' energy: -18.986 flat angles P-C4'-P energy: -12.194 tors. eta vs tors. theta energy: -28.352 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: 3 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -296.498038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.498038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.584192 (E_RNA) where: Base-Base interactions energy: -204.544 where: short stacking energy: -88.053 Base-Backbone interact. energy: -0.039 local terms energy: -92.001552 where: bonds (distance) C4'-P energy: -15.450 bonds (distance) P-C4' energy: -19.397 flat angles C4'-P-C4' energy: -18.475 flat angles P-C4'-P energy: -10.614 tors. eta vs tors. theta energy: -28.065 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -287.882273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.882273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.959447 (E_RNA) where: Base-Base interactions energy: -199.122 where: short stacking energy: -84.906 Base-Backbone interact. energy: -0.008 local terms energy: -88.829519 where: bonds (distance) C4'-P energy: -18.337 bonds (distance) P-C4' energy: -17.477 flat angles C4'-P-C4' energy: -21.904 flat angles P-C4'-P energy: -7.191 tors. eta vs tors. theta energy: -23.920 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: 4 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -288.981375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.981375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.493439 (E_RNA) where: Base-Base interactions energy: -196.374 where: short stacking energy: -87.990 Base-Backbone interact. energy: -0.089 local terms energy: -93.030128 where: bonds (distance) C4'-P energy: -14.623 bonds (distance) P-C4' energy: -19.858 flat angles C4'-P-C4' energy: -19.559 flat angles P-C4'-P energy: -11.130 tors. eta vs tors. theta energy: -27.861 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -281.413498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.413498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.418923 (E_RNA) where: Base-Base interactions energy: -192.504 where: short stacking energy: -79.109 Base-Backbone interact. energy: 0.140 local terms energy: -89.054545 where: bonds (distance) C4'-P energy: -13.406 bonds (distance) P-C4' energy: -17.985 flat angles C4'-P-C4' energy: -19.701 flat angles P-C4'-P energy: -11.577 tors. eta vs tors. theta energy: -26.386 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -281.144817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.144817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.634147 (E_RNA) where: Base-Base interactions energy: -192.270 where: short stacking energy: -75.344 Base-Backbone interact. energy: -0.155 local terms energy: -89.208597 where: bonds (distance) C4'-P energy: -14.470 bonds (distance) P-C4' energy: -18.034 flat angles C4'-P-C4' energy: -19.047 flat angles P-C4'-P energy: -11.352 tors. eta vs tors. theta energy: -26.306 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -261.006204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.006204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.041877 (E_RNA) where: Base-Base interactions energy: -179.725 where: short stacking energy: -74.208 Base-Backbone interact. energy: -0.047 local terms energy: -81.270387 where: bonds (distance) C4'-P energy: -11.576 bonds (distance) P-C4' energy: -16.886 flat angles C4'-P-C4' energy: -14.061 flat angles P-C4'-P energy: -12.350 tors. eta vs tors. theta energy: -26.397 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -265.353671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.353671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.412007 (E_RNA) where: Base-Base interactions energy: -188.651 where: short stacking energy: -73.925 Base-Backbone interact. energy: -0.003 local terms energy: -76.758020 where: bonds (distance) C4'-P energy: -18.672 bonds (distance) P-C4' energy: -11.985 flat angles C4'-P-C4' energy: -16.481 flat angles P-C4'-P energy: -5.326 tors. eta vs tors. theta energy: -24.293 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -255.776833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.776833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.822325 (E_RNA) where: Base-Base interactions energy: -175.055 where: short stacking energy: -72.716 Base-Backbone interact. energy: -0.004 local terms energy: -80.763889 where: bonds (distance) C4'-P energy: -15.400 bonds (distance) P-C4' energy: -16.149 flat angles C4'-P-C4' energy: -12.945 flat angles P-C4'-P energy: -13.277 tors. eta vs tors. theta energy: -22.992 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: 1, replica: 1 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -301.602178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.602178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.695879 (E_RNA) where: Base-Base interactions energy: -203.815 where: short stacking energy: -87.073 Base-Backbone interact. energy: -0.041 local terms energy: -97.839945 where: bonds (distance) C4'-P energy: -16.764 bonds (distance) P-C4' energy: -16.781 flat angles C4'-P-C4' energy: -21.541 flat angles P-C4'-P energy: -14.872 tors. eta vs tors. theta energy: -27.883 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -301.897799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.897799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.009021 (E_RNA) where: Base-Base interactions energy: -200.377 where: short stacking energy: -85.966 Base-Backbone interact. energy: -0.094 local terms energy: -101.538317 where: bonds (distance) C4'-P energy: -18.500 bonds (distance) P-C4' energy: -20.800 flat angles C4'-P-C4' energy: -21.531 flat angles P-C4'-P energy: -12.851 tors. eta vs tors. theta energy: -27.857 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -298.087984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.087984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.137888 (E_RNA) where: Base-Base interactions energy: -201.776 where: short stacking energy: -90.252 Base-Backbone interact. energy: -0.028 local terms energy: -96.333589 where: bonds (distance) C4'-P energy: -18.916 bonds (distance) P-C4' energy: -17.878 flat angles C4'-P-C4' energy: -19.265 flat angles P-C4'-P energy: -12.721 tors. eta vs tors. theta energy: -27.554 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -287.672644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.672644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.827254 (E_RNA) where: Base-Base interactions energy: -195.622 where: short stacking energy: -85.581 Base-Backbone interact. energy: -0.308 local terms energy: -91.898168 where: bonds (distance) C4'-P energy: -14.289 bonds (distance) P-C4' energy: -19.878 flat angles C4'-P-C4' energy: -21.488 flat angles P-C4'-P energy: -9.494 tors. eta vs tors. theta energy: -26.749 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -287.004834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.004834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.004834 (E_RNA) where: Base-Base interactions energy: -202.262 where: short stacking energy: -80.851 Base-Backbone interact. energy: -0.000 local terms energy: -84.742585 where: bonds (distance) C4'-P energy: -13.291 bonds (distance) P-C4' energy: -19.193 flat angles C4'-P-C4' energy: -14.981 flat angles P-C4'-P energy: -14.120 tors. eta vs tors. theta energy: -23.158 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: 6, replica: 2 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -286.315635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.315635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.402947 (E_RNA) where: Base-Base interactions energy: -196.787 where: short stacking energy: -80.836 Base-Backbone interact. energy: -0.047 local terms energy: -89.569025 where: bonds (distance) C4'-P energy: -14.077 bonds (distance) P-C4' energy: -18.578 flat angles C4'-P-C4' energy: -20.775 flat angles P-C4'-P energy: -8.807 tors. eta vs tors. theta energy: -27.332 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: 5 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -281.671583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.671583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.848964 (E_RNA) where: Base-Base interactions energy: -187.297 where: short stacking energy: -84.698 Base-Backbone interact. energy: 0.648 local terms energy: -95.200813 where: bonds (distance) C4'-P energy: -17.586 bonds (distance) P-C4' energy: -20.020 flat angles C4'-P-C4' energy: -19.079 flat angles P-C4'-P energy: -11.401 tors. eta vs tors. theta energy: -27.114 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -276.096240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.096240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.415000 (E_RNA) where: Base-Base interactions energy: -190.629 where: short stacking energy: -80.477 Base-Backbone interact. energy: -0.065 local terms energy: -85.720178 where: bonds (distance) C4'-P energy: -15.727 bonds (distance) P-C4' energy: -16.454 flat angles C4'-P-C4' energy: -16.183 flat angles P-C4'-P energy: -10.544 tors. eta vs tors. theta energy: -26.812 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: 10 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -263.330069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.330069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.492312 (E_RNA) where: Base-Base interactions energy: -187.196 where: short stacking energy: -74.220 Base-Backbone interact. energy: 0.696 local terms energy: -76.992188 where: bonds (distance) C4'-P energy: -16.420 bonds (distance) P-C4' energy: -7.939 flat angles C4'-P-C4' energy: -17.540 flat angles P-C4'-P energy: -11.844 tors. eta vs tors. theta energy: -23.249 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -228.930866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.930866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.927462 (E_RNA) where: Base-Base interactions energy: -161.239 where: short stacking energy: -63.652 Base-Backbone interact. energy: -0.431 local terms energy: -68.257820 where: bonds (distance) C4'-P energy: -6.671 bonds (distance) P-C4' energy: -17.557 flat angles C4'-P-C4' energy: -15.297 flat angles P-C4'-P energy: -11.041 tors. eta vs tors. theta energy: -17.692 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -300.894034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.894034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.966966 (E_RNA) where: Base-Base interactions energy: -204.269 where: short stacking energy: -89.939 Base-Backbone interact. energy: -0.003 local terms energy: -96.695165 where: bonds (distance) C4'-P energy: -18.165 bonds (distance) P-C4' energy: -20.958 flat angles C4'-P-C4' energy: -18.001 flat angles P-C4'-P energy: -13.152 tors. eta vs tors. theta energy: -26.418 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: 1 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -305.288894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.288894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.416526 (E_RNA) where: Base-Base interactions energy: -212.226 where: short stacking energy: -94.300 Base-Backbone interact. energy: -0.004 local terms energy: -93.185993 where: bonds (distance) C4'-P energy: -15.210 bonds (distance) P-C4' energy: -20.771 flat angles C4'-P-C4' energy: -20.100 flat angles P-C4'-P energy: -8.538 tors. eta vs tors. theta energy: -28.567 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -288.963356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.963356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.168279 (E_RNA) where: Base-Base interactions energy: -204.273 where: short stacking energy: -87.307 Base-Backbone interact. energy: 1.059 local terms energy: -85.953938 where: bonds (distance) C4'-P energy: -18.346 bonds (distance) P-C4' energy: -16.395 flat angles C4'-P-C4' energy: -15.339 flat angles P-C4'-P energy: -8.985 tors. eta vs tors. theta energy: -26.889 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -286.686298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.686298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.707616 (E_RNA) where: Base-Base interactions energy: -198.780 where: short stacking energy: -84.695 Base-Backbone interact. energy: -0.216 local terms energy: -87.710934 where: bonds (distance) C4'-P energy: -11.646 bonds (distance) P-C4' energy: -21.198 flat angles C4'-P-C4' energy: -17.428 flat angles P-C4'-P energy: -8.029 tors. eta vs tors. theta energy: -29.410 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: 5, replica: 2 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -280.500753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.500753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.671067 (E_RNA) where: Base-Base interactions energy: -193.462 where: short stacking energy: -85.768 Base-Backbone interact. energy: -0.004 local terms energy: -87.204934 where: bonds (distance) C4'-P energy: -15.614 bonds (distance) P-C4' energy: -15.713 flat angles C4'-P-C4' energy: -20.323 flat angles P-C4'-P energy: -9.807 tors. eta vs tors. theta energy: -25.748 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -290.836659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.836659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.022969 (E_RNA) where: Base-Base interactions energy: -199.862 where: short stacking energy: -84.568 Base-Backbone interact. energy: -0.126 local terms energy: -91.035192 where: bonds (distance) C4'-P energy: -11.313 bonds (distance) P-C4' energy: -19.490 flat angles C4'-P-C4' energy: -19.633 flat angles P-C4'-P energy: -13.267 tors. eta vs tors. theta energy: -27.333 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: 7 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -276.828354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.828354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.852040 (E_RNA) where: Base-Base interactions energy: -187.648 where: short stacking energy: -85.645 Base-Backbone interact. energy: -0.092 local terms energy: -90.111613 where: bonds (distance) C4'-P energy: -13.156 bonds (distance) P-C4' energy: -18.243 flat angles C4'-P-C4' energy: -19.635 flat angles P-C4'-P energy: -14.457 tors. eta vs tors. theta energy: -24.620 Dist. restrs. and SS energy: 1.024 (S_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: 430 Temperature: 1.250000 Total energy: -273.567514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.567514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.705118 (E_RNA) where: Base-Base interactions energy: -192.522 where: short stacking energy: -75.468 Base-Backbone interact. energy: -0.295 local terms energy: -80.888297 where: bonds (distance) C4'-P energy: -11.536 bonds (distance) P-C4' energy: -18.571 flat angles C4'-P-C4' energy: -17.365 flat angles P-C4'-P energy: -9.199 tors. eta vs tors. theta energy: -24.217 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: 10 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -264.333134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.333134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.458257 (E_RNA) where: Base-Base interactions energy: -187.055 where: short stacking energy: -78.682 Base-Backbone interact. energy: 1.250 local terms energy: -78.653332 where: bonds (distance) C4'-P energy: -15.765 bonds (distance) P-C4' energy: -12.011 flat angles C4'-P-C4' energy: -15.278 flat angles P-C4'-P energy: -11.588 tors. eta vs tors. theta energy: -24.010 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: 10, replica: 9 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -258.507207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.507207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.715963 (E_RNA) where: Base-Base interactions energy: -176.686 where: short stacking energy: -72.800 Base-Backbone interact. energy: -0.016 local terms energy: -82.014123 where: bonds (distance) C4'-P energy: -18.663 bonds (distance) P-C4' energy: -20.497 flat angles C4'-P-C4' energy: -14.921 flat angles P-C4'-P energy: -3.845 tors. eta vs tors. theta energy: -24.089 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -303.373205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.373205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.402556 (E_RNA) where: Base-Base interactions energy: -207.902 where: short stacking energy: -91.946 Base-Backbone interact. energy: -0.004 local terms energy: -95.497146 where: bonds (distance) C4'-P energy: -14.967 bonds (distance) P-C4' energy: -21.028 flat angles C4'-P-C4' energy: -19.308 flat angles P-C4'-P energy: -12.687 tors. eta vs tors. theta energy: -27.507 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: 1 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -298.104096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.104096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.462450 (E_RNA) where: Base-Base interactions energy: -202.164 where: short stacking energy: -91.851 Base-Backbone interact. energy: -0.013 local terms energy: -96.285439 where: bonds (distance) C4'-P energy: -20.564 bonds (distance) P-C4' energy: -15.079 flat angles C4'-P-C4' energy: -20.406 flat angles P-C4'-P energy: -12.034 tors. eta vs tors. theta energy: -28.202 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -293.188392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.188392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.604527 (E_RNA) where: Base-Base interactions energy: -195.824 where: short stacking energy: -83.706 Base-Backbone interact. energy: -0.655 local terms energy: -97.125777 where: bonds (distance) C4'-P energy: -17.793 bonds (distance) P-C4' energy: -19.336 flat angles C4'-P-C4' energy: -19.343 flat angles P-C4'-P energy: -12.141 tors. eta vs tors. theta energy: -28.511 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -292.877911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.877911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.947319 (E_RNA) where: Base-Base interactions energy: -201.361 where: short stacking energy: -87.469 Base-Backbone interact. energy: -0.001 local terms energy: -91.585805 where: bonds (distance) C4'-P energy: -17.919 bonds (distance) P-C4' energy: -17.020 flat angles C4'-P-C4' energy: -18.288 flat angles P-C4'-P energy: -12.066 tors. eta vs tors. theta energy: -26.292 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: 4 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -285.528171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.528171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.388902 (E_RNA) where: Base-Base interactions energy: -192.122 where: short stacking energy: -84.365 Base-Backbone interact. energy: -0.007 local terms energy: -94.259817 where: bonds (distance) C4'-P energy: -20.172 bonds (distance) P-C4' energy: -16.544 flat angles C4'-P-C4' energy: -19.398 flat angles P-C4'-P energy: -13.349 tors. eta vs tors. theta energy: -24.797 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -281.006241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.006241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.120709 (E_RNA) where: Base-Base interactions energy: -198.285 where: short stacking energy: -87.877 Base-Backbone interact. energy: -0.061 local terms energy: -82.774999 where: bonds (distance) C4'-P energy: -15.224 bonds (distance) P-C4' energy: -15.632 flat angles C4'-P-C4' energy: -15.500 flat angles P-C4'-P energy: -9.798 tors. eta vs tors. theta energy: -26.621 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: 7 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -276.080427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.080427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.154595 (E_RNA) where: Base-Base interactions energy: -196.977 where: short stacking energy: -84.023 Base-Backbone interact. energy: -0.009 local terms energy: -79.168342 where: bonds (distance) C4'-P energy: -12.015 bonds (distance) P-C4' energy: -8.858 flat angles C4'-P-C4' energy: -20.611 flat angles P-C4'-P energy: -10.877 tors. eta vs tors. theta energy: -26.808 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -272.738871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.738871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.824361 (E_RNA) where: Base-Base interactions energy: -192.577 where: short stacking energy: -82.527 Base-Backbone interact. energy: 1.483 local terms energy: -81.730228 where: bonds (distance) C4'-P energy: -15.355 bonds (distance) P-C4' energy: -15.970 flat angles C4'-P-C4' energy: -16.481 flat angles P-C4'-P energy: -13.929 tors. eta vs tors. theta energy: -19.995 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: 9, replica: 5 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -263.815445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.815445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.237812 (E_RNA) where: Base-Base interactions energy: -176.271 where: short stacking energy: -75.830 Base-Backbone interact. energy: -0.001 local terms energy: -87.965226 where: bonds (distance) C4'-P energy: -18.304 bonds (distance) P-C4' energy: -20.420 flat angles C4'-P-C4' energy: -19.380 flat angles P-C4'-P energy: -7.594 tors. eta vs tors. theta energy: -22.268 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: 9 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -226.442861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.442861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.925874 (E_RNA) where: Base-Base interactions energy: -151.687 where: short stacking energy: -60.491 Base-Backbone interact. energy: -0.116 local terms energy: -75.123042 where: bonds (distance) C4'-P energy: -15.360 bonds (distance) P-C4' energy: -17.675 flat angles C4'-P-C4' energy: -16.531 flat angles P-C4'-P energy: -9.669 tors. eta vs tors. theta energy: -15.888 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -307.318932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.318932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.337156 (E_RNA) where: Base-Base interactions energy: -208.655 where: short stacking energy: -90.728 Base-Backbone interact. energy: -0.162 local terms energy: -98.519952 where: bonds (distance) C4'-P energy: -15.596 bonds (distance) P-C4' energy: -19.921 flat angles C4'-P-C4' energy: -21.723 flat angles P-C4'-P energy: -14.873 tors. eta vs tors. theta energy: -26.407 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: 2, replica: 1 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -297.351992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.351992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.503078 (E_RNA) where: Base-Base interactions energy: -206.121 where: short stacking energy: -86.871 Base-Backbone interact. energy: -0.976 local terms energy: -90.406144 where: bonds (distance) C4'-P energy: -16.792 bonds (distance) P-C4' energy: -20.342 flat angles C4'-P-C4' energy: -16.107 flat angles P-C4'-P energy: -10.444 tors. eta vs tors. theta energy: -26.722 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: 432 Temperature: 1.000000 Total energy: -297.666846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.666846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.695968 (E_RNA) where: Base-Base interactions energy: -203.766 where: short stacking energy: -86.681 Base-Backbone interact. energy: -0.280 local terms energy: -93.649736 where: bonds (distance) C4'-P energy: -17.861 bonds (distance) P-C4' energy: -20.631 flat angles C4'-P-C4' energy: -17.361 flat angles P-C4'-P energy: -11.936 tors. eta vs tors. theta energy: -25.861 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -292.174969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.174969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.395773 (E_RNA) where: Base-Base interactions energy: -201.375 where: short stacking energy: -89.634 Base-Backbone interact. energy: -0.000 local terms energy: -91.020171 where: bonds (distance) C4'-P energy: -13.453 bonds (distance) P-C4' energy: -17.455 flat angles C4'-P-C4' energy: -21.959 flat angles P-C4'-P energy: -11.710 tors. eta vs tors. theta energy: -26.442 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -289.554525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.554525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.688384 (E_RNA) where: Base-Base interactions energy: -204.981 where: short stacking energy: -90.173 Base-Backbone interact. energy: -0.083 local terms energy: -84.624292 where: bonds (distance) C4'-P energy: -16.275 bonds (distance) P-C4' energy: -14.552 flat angles C4'-P-C4' energy: -18.752 flat angles P-C4'-P energy: -7.839 tors. eta vs tors. theta energy: -27.207 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: 4 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -284.359332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.359332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.384861 (E_RNA) where: Base-Base interactions energy: -193.248 where: short stacking energy: -79.350 Base-Backbone interact. energy: -0.121 local terms energy: -91.016383 where: bonds (distance) C4'-P energy: -17.406 bonds (distance) P-C4' energy: -16.574 flat angles C4'-P-C4' energy: -19.095 flat angles P-C4'-P energy: -11.259 tors. eta vs tors. theta energy: -26.683 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -278.049521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.049521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.371443 (E_RNA) where: Base-Base interactions energy: -199.544 where: short stacking energy: -87.484 Base-Backbone interact. energy: -0.046 local terms energy: -78.781204 where: bonds (distance) C4'-P energy: -15.868 bonds (distance) P-C4' energy: -8.583 flat angles C4'-P-C4' energy: -17.609 flat angles P-C4'-P energy: -9.877 tors. eta vs tors. theta energy: -26.843 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -276.084915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.084915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.367536 (E_RNA) where: Base-Base interactions energy: -193.171 where: short stacking energy: -84.257 Base-Backbone interact. energy: -0.401 local terms energy: -82.796054 where: bonds (distance) C4'-P energy: -16.700 bonds (distance) P-C4' energy: -10.264 flat angles C4'-P-C4' energy: -20.515 flat angles P-C4'-P energy: -9.000 tors. eta vs tors. theta energy: -26.317 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -270.536976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.536976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.697684 (E_RNA) where: Base-Base interactions energy: -193.584 where: short stacking energy: -78.255 Base-Backbone interact. energy: -0.002 local terms energy: -77.111902 where: bonds (distance) C4'-P energy: -16.010 bonds (distance) P-C4' energy: -13.095 flat angles C4'-P-C4' energy: -18.936 flat angles P-C4'-P energy: -4.014 tors. eta vs tors. theta energy: -25.058 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -217.838621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.838621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.664942 (E_RNA) where: Base-Base interactions energy: -146.209 where: short stacking energy: -60.423 Base-Backbone interact. energy: -0.056 local terms energy: -74.399804 where: bonds (distance) C4'-P energy: -18.805 bonds (distance) P-C4' energy: -13.627 flat angles C4'-P-C4' energy: -15.826 flat angles P-C4'-P energy: -6.660 tors. eta vs tors. theta energy: -19.482 Dist. restrs. and SS energy: 2.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -307.174924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.174924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.200897 (E_RNA) where: Base-Base interactions energy: -212.399 where: short stacking energy: -92.812 Base-Backbone interact. energy: -0.098 local terms energy: -94.704114 where: bonds (distance) C4'-P energy: -18.384 bonds (distance) P-C4' energy: -21.775 flat angles C4'-P-C4' energy: -17.619 flat angles P-C4'-P energy: -8.784 tors. eta vs tors. theta energy: -28.143 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -298.262803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.262803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.579859 (E_RNA) where: Base-Base interactions energy: -206.946 where: short stacking energy: -87.959 Base-Backbone interact. energy: -0.161 local terms energy: -91.473120 where: bonds (distance) C4'-P energy: -18.459 bonds (distance) P-C4' energy: -16.611 flat angles C4'-P-C4' energy: -17.184 flat angles P-C4'-P energy: -10.947 tors. eta vs tors. theta energy: -28.272 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: 1 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -296.468407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.468407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.809310 (E_RNA) where: Base-Base interactions energy: -203.586 where: short stacking energy: -86.612 Base-Backbone interact. energy: -0.001 local terms energy: -93.222273 where: bonds (distance) C4'-P energy: -16.681 bonds (distance) P-C4' energy: -18.071 flat angles C4'-P-C4' energy: -19.492 flat angles P-C4'-P energy: -11.398 tors. eta vs tors. theta energy: -27.581 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -290.316551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.316551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.574889 (E_RNA) where: Base-Base interactions energy: -202.072 where: short stacking energy: -89.103 Base-Backbone interact. energy: -0.340 local terms energy: -88.162073 where: bonds (distance) C4'-P energy: -18.540 bonds (distance) P-C4' energy: -16.337 flat angles C4'-P-C4' energy: -18.664 flat angles P-C4'-P energy: -9.163 tors. eta vs tors. theta energy: -25.458 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: 2 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -285.403846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.403846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.434319 (E_RNA) where: Base-Base interactions energy: -197.636 where: short stacking energy: -83.081 Base-Backbone interact. energy: -0.042 local terms energy: -87.756449 where: bonds (distance) C4'-P energy: -17.367 bonds (distance) P-C4' energy: -15.386 flat angles C4'-P-C4' energy: -16.006 flat angles P-C4'-P energy: -12.675 tors. eta vs tors. theta energy: -26.323 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: 6, replica: 4 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -285.389234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.389234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.517097 (E_RNA) where: Base-Base interactions energy: -196.737 where: short stacking energy: -84.358 Base-Backbone interact. energy: -0.447 local terms energy: -88.333476 where: bonds (distance) C4'-P energy: -15.447 bonds (distance) P-C4' energy: -14.839 flat angles C4'-P-C4' energy: -19.144 flat angles P-C4'-P energy: -11.067 tors. eta vs tors. theta energy: -27.837 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -278.303730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.303730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.500207 (E_RNA) where: Base-Base interactions energy: -193.626 where: short stacking energy: -84.197 Base-Backbone interact. energy: -0.553 local terms energy: -84.320905 where: bonds (distance) C4'-P energy: -14.558 bonds (distance) P-C4' energy: -18.546 flat angles C4'-P-C4' energy: -15.424 flat angles P-C4'-P energy: -11.339 tors. eta vs tors. theta energy: -24.454 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: 5 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -271.163784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.163784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.286082 (E_RNA) where: Base-Base interactions energy: -186.094 where: short stacking energy: -74.692 Base-Backbone interact. energy: -0.044 local terms energy: -85.148111 where: bonds (distance) C4'-P energy: -9.231 bonds (distance) P-C4' energy: -17.777 flat angles C4'-P-C4' energy: -20.740 flat angles P-C4'-P energy: -12.860 tors. eta vs tors. theta energy: -24.539 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: 9, replica: 10 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -268.906662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.906662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.049561 (E_RNA) where: Base-Base interactions energy: -187.851 where: short stacking energy: -76.795 Base-Backbone interact. energy: -0.992 local terms energy: -80.206360 where: bonds (distance) C4'-P energy: -12.219 bonds (distance) P-C4' energy: -17.546 flat angles C4'-P-C4' energy: -16.352 flat angles P-C4'-P energy: -12.270 tors. eta vs tors. theta energy: -21.820 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: 10, replica: 9 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -240.087449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.087449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.298406 (E_RNA) where: Base-Base interactions energy: -166.466 where: short stacking energy: -66.019 Base-Backbone interact. energy: 1.330 local terms energy: -75.161768 where: bonds (distance) C4'-P energy: -19.455 bonds (distance) P-C4' energy: -15.152 flat angles C4'-P-C4' energy: -9.918 flat angles P-C4'-P energy: -9.293 tors. eta vs tors. theta energy: -21.344 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: 1, replica: 8 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -303.305475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.305475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.532647 (E_RNA) where: Base-Base interactions energy: -206.331 where: short stacking energy: -87.985 Base-Backbone interact. energy: -0.094 local terms energy: -97.106970 where: bonds (distance) C4'-P energy: -16.764 bonds (distance) P-C4' energy: -19.502 flat angles C4'-P-C4' energy: -19.154 flat angles P-C4'-P energy: -13.541 tors. eta vs tors. theta energy: -28.146 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -297.626378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.626378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.750931 (E_RNA) where: Base-Base interactions energy: -202.265 where: short stacking energy: -86.589 Base-Backbone interact. energy: -0.003 local terms energy: -95.483528 where: bonds (distance) C4'-P energy: -16.101 bonds (distance) P-C4' energy: -19.245 flat angles C4'-P-C4' energy: -19.618 flat angles P-C4'-P energy: -13.360 tors. eta vs tors. theta energy: -27.159 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -296.193391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.193391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.412255 (E_RNA) where: Base-Base interactions energy: -206.865 where: short stacking energy: -92.474 Base-Backbone interact. energy: -0.098 local terms energy: -89.449171 where: bonds (distance) C4'-P energy: -16.191 bonds (distance) P-C4' energy: -18.468 flat angles C4'-P-C4' energy: -20.196 flat angles P-C4'-P energy: -6.575 tors. eta vs tors. theta energy: -28.019 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -295.365233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.365233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.532644 (E_RNA) where: Base-Base interactions energy: -207.423 where: short stacking energy: -88.909 Base-Backbone interact. energy: -0.139 local terms energy: -87.970327 where: bonds (distance) C4'-P energy: -14.064 bonds (distance) P-C4' energy: -17.157 flat angles C4'-P-C4' energy: -17.870 flat angles P-C4'-P energy: -12.041 tors. eta vs tors. theta energy: -26.838 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -284.165710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.165710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.469193 (E_RNA) where: Base-Base interactions energy: -199.608 where: short stacking energy: -88.906 Base-Backbone interact. energy: -0.002 local terms energy: -84.859561 where: bonds (distance) C4'-P energy: -15.580 bonds (distance) P-C4' energy: -18.843 flat angles C4'-P-C4' energy: -16.629 flat angles P-C4'-P energy: -8.822 tors. eta vs tors. theta energy: -24.986 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: 2 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -277.510507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.510507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.650398 (E_RNA) where: Base-Base interactions energy: -188.418 where: short stacking energy: -75.656 Base-Backbone interact. energy: -0.110 local terms energy: -89.121725 where: bonds (distance) C4'-P energy: -14.982 bonds (distance) P-C4' energy: -17.992 flat angles C4'-P-C4' energy: -20.055 flat angles P-C4'-P energy: -12.167 tors. eta vs tors. theta energy: -23.926 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -276.405298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.405298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.423949 (E_RNA) where: Base-Base interactions energy: -197.864 where: short stacking energy: -83.857 Base-Backbone interact. energy: -0.003 local terms energy: -78.556485 where: bonds (distance) C4'-P energy: -16.806 bonds (distance) P-C4' energy: -9.682 flat angles C4'-P-C4' energy: -16.824 flat angles P-C4'-P energy: -8.219 tors. eta vs tors. theta energy: -27.025 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -271.702556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.702556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.963517 (E_RNA) where: Base-Base interactions energy: -188.436 where: short stacking energy: -77.149 Base-Backbone interact. energy: -0.100 local terms energy: -83.427152 where: bonds (distance) C4'-P energy: -14.297 bonds (distance) P-C4' energy: -17.548 flat angles C4'-P-C4' energy: -15.604 flat angles P-C4'-P energy: -11.122 tors. eta vs tors. theta energy: -24.856 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -273.951333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.951333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.107482 (E_RNA) where: Base-Base interactions energy: -191.121 where: short stacking energy: -82.441 Base-Backbone interact. energy: -0.048 local terms energy: -82.939001 where: bonds (distance) C4'-P energy: -13.151 bonds (distance) P-C4' energy: -14.405 flat angles C4'-P-C4' energy: -20.483 flat angles P-C4'-P energy: -9.608 tors. eta vs tors. theta energy: -25.292 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: 10, replica: 9 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -233.045594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.045594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.367009 (E_RNA) where: Base-Base interactions energy: -158.417 where: short stacking energy: -68.596 Base-Backbone interact. energy: 1.247 local terms energy: -78.197355 where: bonds (distance) C4'-P energy: -18.244 bonds (distance) P-C4' energy: -14.531 flat angles C4'-P-C4' energy: -15.722 flat angles P-C4'-P energy: -9.435 tors. eta vs tors. theta energy: -20.265 Dist. restrs. and SS energy: 2.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -306.445826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.445826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.550306 (E_RNA) where: Base-Base interactions energy: -211.112 where: short stacking energy: -94.390 Base-Backbone interact. energy: -0.002 local terms energy: -95.436324 where: bonds (distance) C4'-P energy: -19.277 bonds (distance) P-C4' energy: -17.364 flat angles C4'-P-C4' energy: -18.775 flat angles P-C4'-P energy: -11.995 tors. eta vs tors. theta energy: -28.025 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -297.893495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.893495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.081763 (E_RNA) where: Base-Base interactions energy: -204.067 where: short stacking energy: -87.080 Base-Backbone interact. energy: -0.102 local terms energy: -93.912654 where: bonds (distance) C4'-P energy: -15.150 bonds (distance) P-C4' energy: -19.785 flat angles C4'-P-C4' energy: -19.232 flat angles P-C4'-P energy: -13.519 tors. eta vs tors. theta energy: -26.227 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -296.689561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.689561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.732044 (E_RNA) where: Base-Base interactions energy: -209.324 where: short stacking energy: -89.878 Base-Backbone interact. energy: -0.253 local terms energy: -87.155153 where: bonds (distance) C4'-P energy: -8.600 bonds (distance) P-C4' energy: -17.443 flat angles C4'-P-C4' energy: -20.363 flat angles P-C4'-P energy: -12.014 tors. eta vs tors. theta energy: -28.735 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -293.797684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.797684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.915388 (E_RNA) where: Base-Base interactions energy: -198.558 where: short stacking energy: -81.842 Base-Backbone interact. energy: -0.007 local terms energy: -95.350837 where: bonds (distance) C4'-P energy: -19.413 bonds (distance) P-C4' energy: -18.284 flat angles C4'-P-C4' energy: -19.413 flat angles P-C4'-P energy: -14.169 tors. eta vs tors. theta energy: -24.072 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -283.083480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.083480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.692375 (E_RNA) where: Base-Base interactions energy: -191.492 where: short stacking energy: -87.545 Base-Backbone interact. energy: -0.008 local terms energy: -92.191969 where: bonds (distance) C4'-P energy: -18.428 bonds (distance) P-C4' energy: -18.206 flat angles C4'-P-C4' energy: -15.888 flat angles P-C4'-P energy: -11.585 tors. eta vs tors. theta energy: -28.085 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: 5 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -287.695078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.695078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.764084 (E_RNA) where: Base-Base interactions energy: -203.349 where: short stacking energy: -80.170 Base-Backbone interact. energy: -0.066 local terms energy: -84.349561 where: bonds (distance) C4'-P energy: -15.882 bonds (distance) P-C4' energy: -17.423 flat angles C4'-P-C4' energy: -14.259 flat angles P-C4'-P energy: -11.073 tors. eta vs tors. theta energy: -25.713 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: 2 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -283.180531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.180531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.209401 (E_RNA) where: Base-Base interactions energy: -199.353 where: short stacking energy: -87.502 Base-Backbone interact. energy: -0.103 local terms energy: -83.752868 where: bonds (distance) C4'-P energy: -17.878 bonds (distance) P-C4' energy: -17.138 flat angles C4'-P-C4' energy: -14.482 flat angles P-C4'-P energy: -9.043 tors. eta vs tors. theta energy: -25.212 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: 8, replica: 10 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -250.577968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.577968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.498095 (E_RNA) where: Base-Base interactions energy: -167.231 where: short stacking energy: -71.568 Base-Backbone interact. energy: -0.235 local terms energy: -84.032541 where: bonds (distance) C4'-P energy: -15.629 bonds (distance) P-C4' energy: -17.477 flat angles C4'-P-C4' energy: -17.485 flat angles P-C4'-P energy: -11.961 tors. eta vs tors. theta energy: -21.480 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -262.445928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.445928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.532633 (E_RNA) where: Base-Base interactions energy: -187.065 where: short stacking energy: -76.122 Base-Backbone interact. energy: -0.297 local terms energy: -75.170353 where: bonds (distance) C4'-P energy: -6.958 bonds (distance) P-C4' energy: -11.220 flat angles C4'-P-C4' energy: -21.067 flat angles P-C4'-P energy: -11.040 tors. eta vs tors. theta energy: -24.885 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: 10, replica: 9 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -214.640007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.640007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.866974 (E_RNA) where: Base-Base interactions energy: -147.081 where: short stacking energy: -52.006 Base-Backbone interact. energy: 0.897 local terms energy: -70.682803 where: bonds (distance) C4'-P energy: -14.006 bonds (distance) P-C4' energy: -15.497 flat angles C4'-P-C4' energy: -15.204 flat angles P-C4'-P energy: -9.241 tors. eta vs tors. theta energy: -16.734 Dist. restrs. and SS energy: 2.227 (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: 436 Temperature: 0.900000 Total energy: -305.300734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.300734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.320144 (E_RNA) where: Base-Base interactions energy: -209.400 where: short stacking energy: -92.706 Base-Backbone interact. energy: -0.097 local terms energy: -95.823158 where: bonds (distance) C4'-P energy: -16.849 bonds (distance) P-C4' energy: -18.713 flat angles C4'-P-C4' energy: -18.943 flat angles P-C4'-P energy: -14.212 tors. eta vs tors. theta energy: -27.105 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -300.400183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.400183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.542534 (E_RNA) where: Base-Base interactions energy: -202.788 where: short stacking energy: -87.917 Base-Backbone interact. energy: -0.090 local terms energy: -97.664309 where: bonds (distance) C4'-P energy: -14.409 bonds (distance) P-C4' energy: -19.917 flat angles C4'-P-C4' energy: -21.767 flat angles P-C4'-P energy: -12.289 tors. eta vs tors. theta energy: -29.282 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -289.790757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.790757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.911164 (E_RNA) where: Base-Base interactions energy: -194.966 where: short stacking energy: -81.638 Base-Backbone interact. energy: -0.009 local terms energy: -94.936927 where: bonds (distance) C4'-P energy: -19.260 bonds (distance) P-C4' energy: -16.658 flat angles C4'-P-C4' energy: -19.136 flat angles P-C4'-P energy: -11.953 tors. eta vs tors. theta energy: -27.930 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: 3 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -289.653964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.653964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.767656 (E_RNA) where: Base-Base interactions energy: -197.127 where: short stacking energy: -86.236 Base-Backbone interact. energy: 0.890 local terms energy: -93.531217 where: bonds (distance) C4'-P energy: -18.872 bonds (distance) P-C4' energy: -17.503 flat angles C4'-P-C4' energy: -18.337 flat angles P-C4'-P energy: -13.134 tors. eta vs tors. theta energy: -25.686 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: 5 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -286.405880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.405880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.532781 (E_RNA) where: Base-Base interactions energy: -199.853 where: short stacking energy: -84.445 Base-Backbone interact. energy: -0.158 local terms energy: -86.521682 where: bonds (distance) C4'-P energy: -19.485 bonds (distance) P-C4' energy: -15.085 flat angles C4'-P-C4' energy: -14.824 flat angles P-C4'-P energy: -11.865 tors. eta vs tors. theta energy: -25.264 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -282.056890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.056890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.262550 (E_RNA) where: Base-Base interactions energy: -187.709 where: short stacking energy: -79.514 Base-Backbone interact. energy: -0.170 local terms energy: -94.383607 where: bonds (distance) C4'-P energy: -14.055 bonds (distance) P-C4' energy: -21.008 flat angles C4'-P-C4' energy: -21.781 flat angles P-C4'-P energy: -10.822 tors. eta vs tors. theta energy: -26.718 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -278.640383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.640383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.699939 (E_RNA) where: Base-Base interactions energy: -196.868 where: short stacking energy: -80.534 Base-Backbone interact. energy: -0.447 local terms energy: -81.385227 where: bonds (distance) C4'-P energy: -13.998 bonds (distance) P-C4' energy: -9.787 flat angles C4'-P-C4' energy: -19.884 flat angles P-C4'-P energy: -12.535 tors. eta vs tors. theta energy: -25.182 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: 10 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -249.327503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.327503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.931686 (E_RNA) where: Base-Base interactions energy: -175.956 where: short stacking energy: -72.133 Base-Backbone interact. energy: -0.353 local terms energy: -73.622872 where: bonds (distance) C4'-P energy: -16.466 bonds (distance) P-C4' energy: -17.697 flat angles C4'-P-C4' energy: -15.533 flat angles P-C4'-P energy: -2.976 tors. eta vs tors. theta energy: -20.950 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: 9, replica: 9 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -227.659514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.659514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.907345 (E_RNA) where: Base-Base interactions energy: -158.620 where: short stacking energy: -63.332 Base-Backbone interact. energy: -0.113 local terms energy: -69.174300 where: bonds (distance) C4'-P energy: -14.640 bonds (distance) P-C4' energy: -12.818 flat angles C4'-P-C4' energy: -14.677 flat angles P-C4'-P energy: -10.724 tors. eta vs tors. theta energy: -16.316 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -235.050296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.050296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.794262 (E_RNA) where: Base-Base interactions energy: -162.396 where: short stacking energy: -72.657 Base-Backbone interact. energy: -0.810 local terms energy: -73.588508 where: bonds (distance) C4'-P energy: -15.062 bonds (distance) P-C4' energy: -18.229 flat angles C4'-P-C4' energy: -14.326 flat angles P-C4'-P energy: -9.828 tors. eta vs tors. theta energy: -16.144 Dist. restrs. and SS energy: 1.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -299.051666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.051666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.314047 (E_RNA) where: Base-Base interactions energy: -204.677 where: short stacking energy: -83.269 Base-Backbone interact. energy: -0.005 local terms energy: -94.632066 where: bonds (distance) C4'-P energy: -17.048 bonds (distance) P-C4' energy: -19.992 flat angles C4'-P-C4' energy: -20.938 flat angles P-C4'-P energy: -10.932 tors. eta vs tors. theta energy: -25.722 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: 8 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -300.716516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.716516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.783215 (E_RNA) where: Base-Base interactions energy: -209.387 where: short stacking energy: -93.017 Base-Backbone interact. energy: -0.123 local terms energy: -91.273050 where: bonds (distance) C4'-P energy: -15.712 bonds (distance) P-C4' energy: -19.196 flat angles C4'-P-C4' energy: -21.065 flat angles P-C4'-P energy: -6.853 tors. eta vs tors. theta energy: -28.446 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -289.971273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.971273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.173809 (E_RNA) where: Base-Base interactions energy: -199.871 where: short stacking energy: -89.840 Base-Backbone interact. energy: -0.103 local terms energy: -90.199474 where: bonds (distance) C4'-P energy: -15.970 bonds (distance) P-C4' energy: -16.824 flat angles C4'-P-C4' energy: -18.519 flat angles P-C4'-P energy: -12.386 tors. eta vs tors. theta energy: -26.502 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: 5 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -293.920977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.920977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.082705 (E_RNA) where: Base-Base interactions energy: -200.807 where: short stacking energy: -86.192 Base-Backbone interact. energy: -0.162 local terms energy: -93.114099 where: bonds (distance) C4'-P energy: -18.772 bonds (distance) P-C4' energy: -18.171 flat angles C4'-P-C4' energy: -17.819 flat angles P-C4'-P energy: -14.408 tors. eta vs tors. theta energy: -23.944 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: 3 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -279.965046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.965046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.130505 (E_RNA) where: Base-Base interactions energy: -202.450 where: short stacking energy: -89.187 Base-Backbone interact. energy: -0.232 local terms energy: -77.449086 where: bonds (distance) C4'-P energy: -13.180 bonds (distance) P-C4' energy: -15.791 flat angles C4'-P-C4' energy: -9.747 flat angles P-C4'-P energy: -13.568 tors. eta vs tors. theta energy: -25.163 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -282.000162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.000162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.010786 (E_RNA) where: Base-Base interactions energy: -193.963 where: short stacking energy: -82.883 Base-Backbone interact. energy: -0.486 local terms energy: -87.561984 where: bonds (distance) C4'-P energy: -14.897 bonds (distance) P-C4' energy: -16.477 flat angles C4'-P-C4' energy: -19.689 flat angles P-C4'-P energy: -11.879 tors. eta vs tors. theta energy: -24.619 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: 7, replica: 6 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -277.863157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.863157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.191456 (E_RNA) where: Base-Base interactions energy: -192.199 where: short stacking energy: -83.333 Base-Backbone interact. energy: -0.185 local terms energy: -85.807636 where: bonds (distance) C4'-P energy: -14.851 bonds (distance) P-C4' energy: -14.842 flat angles C4'-P-C4' energy: -17.561 flat angles P-C4'-P energy: -11.202 tors. eta vs tors. theta energy: -27.352 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -263.920000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.920000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.321515 (E_RNA) where: Base-Base interactions energy: -180.948 where: short stacking energy: -75.457 Base-Backbone interact. energy: -0.014 local terms energy: -83.359758 where: bonds (distance) C4'-P energy: -11.212 bonds (distance) P-C4' energy: -15.005 flat angles C4'-P-C4' energy: -19.391 flat angles P-C4'-P energy: -10.727 tors. eta vs tors. theta energy: -27.024 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: 10 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -235.207112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.207112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.071484 (E_RNA) where: Base-Base interactions energy: -160.050 where: short stacking energy: -71.796 Base-Backbone interact. energy: -0.561 local terms energy: -75.460390 where: bonds (distance) C4'-P energy: -15.613 bonds (distance) P-C4' energy: -16.073 flat angles C4'-P-C4' energy: -14.627 flat angles P-C4'-P energy: -7.636 tors. eta vs tors. theta energy: -21.511 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -233.217019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.217019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.697298 (E_RNA) where: Base-Base interactions energy: -172.181 where: short stacking energy: -68.217 Base-Backbone interact. energy: -0.367 local terms energy: -61.149574 where: bonds (distance) C4'-P energy: -9.370 bonds (distance) P-C4' energy: -14.820 flat angles C4'-P-C4' energy: -11.034 flat angles P-C4'-P energy: -8.418 tors. eta vs tors. theta energy: -17.507 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -306.270006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.270006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.711951 (E_RNA) where: Base-Base interactions energy: -208.559 where: short stacking energy: -87.877 Base-Backbone interact. energy: -0.007 local terms energy: -98.146065 where: bonds (distance) C4'-P energy: -18.602 bonds (distance) P-C4' energy: -18.815 flat angles C4'-P-C4' energy: -19.668 flat angles P-C4'-P energy: -14.556 tors. eta vs tors. theta energy: -26.504 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -299.119264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.119264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.131465 (E_RNA) where: Base-Base interactions energy: -210.528 where: short stacking energy: -93.867 Base-Backbone interact. energy: -0.027 local terms energy: -88.576272 where: bonds (distance) C4'-P energy: -14.634 bonds (distance) P-C4' energy: -15.848 flat angles C4'-P-C4' energy: -19.935 flat angles P-C4'-P energy: -11.745 tors. eta vs tors. theta energy: -26.415 Dist. restrs. and SS energy: 0.012 (S_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: 438 Temperature: 1.000000 Total energy: -290.570958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.570958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.732382 (E_RNA) where: Base-Base interactions energy: -197.880 where: short stacking energy: -83.603 Base-Backbone interact. energy: -0.102 local terms energy: -92.750017 where: bonds (distance) C4'-P energy: -17.248 bonds (distance) P-C4' energy: -15.111 flat angles C4'-P-C4' energy: -18.733 flat angles P-C4'-P energy: -15.674 tors. eta vs tors. theta energy: -25.984 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: 4 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -292.278612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.278612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.400925 (E_RNA) where: Base-Base interactions energy: -197.974 where: short stacking energy: -88.022 Base-Backbone interact. energy: -0.100 local terms energy: -94.326044 where: bonds (distance) C4'-P energy: -17.334 bonds (distance) P-C4' energy: -18.346 flat angles C4'-P-C4' energy: -20.517 flat angles P-C4'-P energy: -11.557 tors. eta vs tors. theta energy: -26.572 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -282.435726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.435726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.496857 (E_RNA) where: Base-Base interactions energy: -195.057 where: short stacking energy: -82.660 Base-Backbone interact. energy: -0.005 local terms energy: -87.435278 where: bonds (distance) C4'-P energy: -18.601 bonds (distance) P-C4' energy: -17.761 flat angles C4'-P-C4' energy: -13.326 flat angles P-C4'-P energy: -14.114 tors. eta vs tors. theta energy: -23.632 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: 6, replica: 3 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -288.822001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.822001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.932911 (E_RNA) where: Base-Base interactions energy: -194.837 where: short stacking energy: -84.515 Base-Backbone interact. energy: -0.553 local terms energy: -93.543399 where: bonds (distance) C4'-P energy: -15.964 bonds (distance) P-C4' energy: -20.289 flat angles C4'-P-C4' energy: -15.944 flat angles P-C4'-P energy: -14.351 tors. eta vs tors. theta energy: -26.996 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -288.520895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.520895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.675419 (E_RNA) where: Base-Base interactions energy: -199.820 where: short stacking energy: -83.730 Base-Backbone interact. energy: -0.065 local terms energy: -88.790784 where: bonds (distance) C4'-P energy: -13.258 bonds (distance) P-C4' energy: -19.171 flat angles C4'-P-C4' energy: -18.882 flat angles P-C4'-P energy: -10.335 tors. eta vs tors. theta energy: -27.145 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -274.771381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.771381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.792819 (E_RNA) where: Base-Base interactions energy: -191.679 where: short stacking energy: -77.959 Base-Backbone interact. energy: -0.010 local terms energy: -83.103850 where: bonds (distance) C4'-P energy: -12.899 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -17.108 flat angles P-C4'-P energy: -7.421 tors. eta vs tors. theta energy: -24.616 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: 7 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -261.157491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.157491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.312171 (E_RNA) where: Base-Base interactions energy: -176.528 where: short stacking energy: -74.914 Base-Backbone interact. energy: -0.025 local terms energy: -84.759651 where: bonds (distance) C4'-P energy: -15.400 bonds (distance) P-C4' energy: -17.585 flat angles C4'-P-C4' energy: -16.832 flat angles P-C4'-P energy: -11.386 tors. eta vs tors. theta energy: -23.556 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: 10, replica: 10 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -251.957011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.957011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.072381 (E_RNA) where: Base-Base interactions energy: -177.510 where: short stacking energy: -73.028 Base-Backbone interact. energy: -0.007 local terms energy: -74.554887 where: bonds (distance) C4'-P energy: -10.509 bonds (distance) P-C4' energy: -17.071 flat angles C4'-P-C4' energy: -18.346 flat angles P-C4'-P energy: -7.453 tors. eta vs tors. theta energy: -21.176 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: 1, replica: 8 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -298.645047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.645047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.755550 (E_RNA) where: Base-Base interactions energy: -200.472 where: short stacking energy: -83.782 Base-Backbone interact. energy: -0.003 local terms energy: -98.280948 where: bonds (distance) C4'-P energy: -21.355 bonds (distance) P-C4' energy: -16.532 flat angles C4'-P-C4' energy: -20.289 flat angles P-C4'-P energy: -14.107 tors. eta vs tors. theta energy: -25.998 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -297.584801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.584801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.742611 (E_RNA) where: Base-Base interactions energy: -203.205 where: short stacking energy: -86.103 Base-Backbone interact. energy: -0.001 local terms energy: -94.537250 where: bonds (distance) C4'-P energy: -14.702 bonds (distance) P-C4' energy: -19.149 flat angles C4'-P-C4' energy: -21.205 flat angles P-C4'-P energy: -15.564 tors. eta vs tors. theta energy: -23.916 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -290.426762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.426762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.536450 (E_RNA) where: Base-Base interactions energy: -197.482 where: short stacking energy: -80.765 Base-Backbone interact. energy: -0.685 local terms energy: -92.369674 where: bonds (distance) C4'-P energy: -14.564 bonds (distance) P-C4' energy: -14.906 flat angles C4'-P-C4' energy: -19.982 flat angles P-C4'-P energy: -15.454 tors. eta vs tors. theta energy: -27.464 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -292.357013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.357013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.746752 (E_RNA) where: Base-Base interactions energy: -203.138 where: short stacking energy: -90.502 Base-Backbone interact. energy: -0.283 local terms energy: -89.325657 where: bonds (distance) C4'-P energy: -18.689 bonds (distance) P-C4' energy: -16.734 flat angles C4'-P-C4' energy: -16.955 flat angles P-C4'-P energy: -11.868 tors. eta vs tors. theta energy: -25.080 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -280.965607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.965607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.387789 (E_RNA) where: Base-Base interactions energy: -191.424 where: short stacking energy: -73.070 Base-Backbone interact. energy: -0.015 local terms energy: -89.948965 where: bonds (distance) C4'-P energy: -17.120 bonds (distance) P-C4' energy: -17.621 flat angles C4'-P-C4' energy: -18.809 flat angles P-C4'-P energy: -7.992 tors. eta vs tors. theta energy: -28.407 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -285.502006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.502006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.963004 (E_RNA) where: Base-Base interactions energy: -194.891 where: short stacking energy: -87.206 Base-Backbone interact. energy: -0.008 local terms energy: -91.063842 where: bonds (distance) C4'-P energy: -15.565 bonds (distance) P-C4' energy: -18.129 flat angles C4'-P-C4' energy: -19.324 flat angles P-C4'-P energy: -11.065 tors. eta vs tors. theta energy: -26.981 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: 3 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -277.780297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.780297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.436865 (E_RNA) where: Base-Base interactions energy: -184.149 where: short stacking energy: -81.774 Base-Backbone interact. energy: -0.006 local terms energy: -94.281749 where: bonds (distance) C4'-P energy: -19.359 bonds (distance) P-C4' energy: -15.101 flat angles C4'-P-C4' energy: -18.917 flat angles P-C4'-P energy: -12.634 tors. eta vs tors. theta energy: -28.270 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: 8, replica: 7 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -277.078890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.078890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.203116 (E_RNA) where: Base-Base interactions energy: -197.695 where: short stacking energy: -84.425 Base-Backbone interact. energy: -0.082 local terms energy: -79.425899 where: bonds (distance) C4'-P energy: -13.344 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -13.374 flat angles P-C4'-P energy: -11.238 tors. eta vs tors. theta energy: -22.847 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -268.947234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.947234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.999111 (E_RNA) where: Base-Base interactions energy: -180.400 where: short stacking energy: -79.362 Base-Backbone interact. energy: -0.165 local terms energy: -88.434333 where: bonds (distance) C4'-P energy: -20.002 bonds (distance) P-C4' energy: -14.959 flat angles C4'-P-C4' energy: -16.362 flat angles P-C4'-P energy: -11.495 tors. eta vs tors. theta energy: -25.616 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: 10, replica: 10 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -252.416034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.416034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.902019 (E_RNA) where: Base-Base interactions energy: -176.888 where: short stacking energy: -77.233 Base-Backbone interact. energy: 0.678 local terms energy: -76.692293 where: bonds (distance) C4'-P energy: -15.960 bonds (distance) P-C4' energy: -4.863 flat angles C4'-P-C4' energy: -17.822 flat angles P-C4'-P energy: -15.814 tors. eta vs tors. theta energy: -22.233 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -300.818873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.818873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.857401 (E_RNA) where: Base-Base interactions energy: -207.397 where: short stacking energy: -89.328 Base-Backbone interact. energy: -0.000 local terms energy: -93.460737 where: bonds (distance) C4'-P energy: -18.494 bonds (distance) P-C4' energy: -17.870 flat angles C4'-P-C4' energy: -17.543 flat angles P-C4'-P energy: -11.221 tors. eta vs tors. theta energy: -28.333 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -299.177927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.177927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.221754 (E_RNA) where: Base-Base interactions energy: -207.028 where: short stacking energy: -90.440 Base-Backbone interact. energy: -0.514 local terms energy: -91.679891 where: bonds (distance) C4'-P energy: -15.505 bonds (distance) P-C4' energy: -20.348 flat angles C4'-P-C4' energy: -17.967 flat angles P-C4'-P energy: -11.682 tors. eta vs tors. theta energy: -26.178 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: 1 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -295.010350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.010350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.010350 (E_RNA) where: Base-Base interactions energy: -199.353 where: short stacking energy: -73.984 Base-Backbone interact. energy: -0.467 local terms energy: -95.189832 where: bonds (distance) C4'-P energy: -19.994 bonds (distance) P-C4' energy: -16.063 flat angles C4'-P-C4' energy: -18.310 flat angles P-C4'-P energy: -14.954 tors. eta vs tors. theta energy: -25.869 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: 2 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -286.684996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.684996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.775606 (E_RNA) where: Base-Base interactions energy: -201.083 where: short stacking energy: -86.580 Base-Backbone interact. energy: -0.006 local terms energy: -85.686859 where: bonds (distance) C4'-P energy: -15.262 bonds (distance) P-C4' energy: -17.186 flat angles C4'-P-C4' energy: -16.539 flat angles P-C4'-P energy: -14.103 tors. eta vs tors. theta energy: -22.598 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -292.141467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.141467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.350632 (E_RNA) where: Base-Base interactions energy: -202.781 where: short stacking energy: -84.787 Base-Backbone interact. energy: 1.786 local terms energy: -91.356152 where: bonds (distance) C4'-P energy: -17.791 bonds (distance) P-C4' energy: -19.413 flat angles C4'-P-C4' energy: -19.064 flat angles P-C4'-P energy: -9.225 tors. eta vs tors. theta energy: -25.862 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: 4 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -282.371135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.371135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.836139 (E_RNA) where: Base-Base interactions energy: -187.721 where: short stacking energy: -78.691 Base-Backbone interact. energy: -0.347 local terms energy: -94.768225 where: bonds (distance) C4'-P energy: -17.749 bonds (distance) P-C4' energy: -16.068 flat angles C4'-P-C4' energy: -21.066 flat angles P-C4'-P energy: -13.467 tors. eta vs tors. theta energy: -26.418 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -275.441493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.441493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.546434 (E_RNA) where: Base-Base interactions energy: -195.727 where: short stacking energy: -86.903 Base-Backbone interact. energy: -0.090 local terms energy: -79.729202 where: bonds (distance) C4'-P energy: -10.528 bonds (distance) P-C4' energy: -14.711 flat angles C4'-P-C4' energy: -16.374 flat angles P-C4'-P energy: -11.935 tors. eta vs tors. theta energy: -26.181 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: 8, replica: 3 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -277.695785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.695785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.795274 (E_RNA) where: Base-Base interactions energy: -196.191 where: short stacking energy: -82.424 Base-Backbone interact. energy: -0.004 local terms energy: -81.600561 where: bonds (distance) C4'-P energy: -14.826 bonds (distance) P-C4' energy: -11.025 flat angles C4'-P-C4' energy: -15.669 flat angles P-C4'-P energy: -14.812 tors. eta vs tors. theta energy: -25.268 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: 9 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -269.112498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.112498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.331045 (E_RNA) where: Base-Base interactions energy: -187.805 where: short stacking energy: -76.654 Base-Backbone interact. energy: -0.103 local terms energy: -81.422509 where: bonds (distance) C4'-P energy: -17.862 bonds (distance) P-C4' energy: -14.208 flat angles C4'-P-C4' energy: -16.282 flat angles P-C4'-P energy: -10.042 tors. eta vs tors. theta energy: -23.028 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: 10, replica: 10 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -226.246023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.246023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.634454 (E_RNA) where: Base-Base interactions energy: -154.194 where: short stacking energy: -66.039 Base-Backbone interact. energy: -0.785 local terms energy: -71.655417 where: bonds (distance) C4'-P energy: -13.877 bonds (distance) P-C4' energy: -17.646 flat angles C4'-P-C4' energy: -9.527 flat angles P-C4'-P energy: -10.654 tors. eta vs tors. theta energy: -19.951 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: 5 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -301.470966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.470966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.491165 (E_RNA) where: Base-Base interactions energy: -204.125 where: short stacking energy: -88.401 Base-Backbone interact. energy: -0.156 local terms energy: -97.210839 where: bonds (distance) C4'-P energy: -19.520 bonds (distance) P-C4' energy: -19.728 flat angles C4'-P-C4' energy: -18.959 flat angles P-C4'-P energy: -11.759 tors. eta vs tors. theta energy: -27.244 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -303.287195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.287195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.388413 (E_RNA) where: Base-Base interactions energy: -208.388 where: short stacking energy: -90.733 Base-Backbone interact. energy: -0.082 local terms energy: -94.918971 where: bonds (distance) C4'-P energy: -16.565 bonds (distance) P-C4' energy: -18.103 flat angles C4'-P-C4' energy: -19.731 flat angles P-C4'-P energy: -11.734 tors. eta vs tors. theta energy: -28.787 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -303.729894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.729894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.794647 (E_RNA) where: Base-Base interactions energy: -211.124 where: short stacking energy: -91.731 Base-Backbone interact. energy: -0.291 local terms energy: -92.380121 where: bonds (distance) C4'-P energy: -12.536 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -22.133 flat angles P-C4'-P energy: -9.819 tors. eta vs tors. theta energy: -29.269 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -291.290765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.290765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.494459 (E_RNA) where: Base-Base interactions energy: -197.906 where: short stacking energy: -82.300 Base-Backbone interact. energy: -0.003 local terms energy: -93.585584 where: bonds (distance) C4'-P energy: -16.954 bonds (distance) P-C4' energy: -17.780 flat angles C4'-P-C4' energy: -19.953 flat angles P-C4'-P energy: -12.461 tors. eta vs tors. theta energy: -26.438 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -275.460336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.460336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.949576 (E_RNA) where: Base-Base interactions energy: -190.143 where: short stacking energy: -81.222 Base-Backbone interact. energy: -0.364 local terms energy: -85.443158 where: bonds (distance) C4'-P energy: -11.823 bonds (distance) P-C4' energy: -16.162 flat angles C4'-P-C4' energy: -19.464 flat angles P-C4'-P energy: -13.173 tors. eta vs tors. theta energy: -24.821 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -278.897899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.897899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.919596 (E_RNA) where: Base-Base interactions energy: -199.360 where: short stacking energy: -79.030 Base-Backbone interact. energy: 0.015 local terms energy: -79.574293 where: bonds (distance) C4'-P energy: -10.746 bonds (distance) P-C4' energy: -11.092 flat angles C4'-P-C4' energy: -17.846 flat angles P-C4'-P energy: -13.622 tors. eta vs tors. theta energy: -26.269 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: 7, replica: 4 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -279.935731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.935731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.172619 (E_RNA) where: Base-Base interactions energy: -193.473 where: short stacking energy: -80.698 Base-Backbone interact. energy: 1.673 local terms energy: -88.371839 where: bonds (distance) C4'-P energy: -12.726 bonds (distance) P-C4' energy: -17.946 flat angles C4'-P-C4' energy: -17.960 flat angles P-C4'-P energy: -13.766 tors. eta vs tors. theta energy: -25.974 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -267.940939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.940939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.074760 (E_RNA) where: Base-Base interactions energy: -182.668 where: short stacking energy: -81.730 Base-Backbone interact. energy: -0.098 local terms energy: -85.309163 where: bonds (distance) C4'-P energy: -14.726 bonds (distance) P-C4' energy: -17.468 flat angles C4'-P-C4' energy: -15.152 flat angles P-C4'-P energy: -10.168 tors. eta vs tors. theta energy: -27.795 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -235.520090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.520090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.778622 (E_RNA) where: Base-Base interactions energy: -161.716 where: short stacking energy: -66.065 Base-Backbone interact. energy: -0.005 local terms energy: -74.058045 where: bonds (distance) C4'-P energy: -16.486 bonds (distance) P-C4' energy: -12.845 flat angles C4'-P-C4' energy: -17.956 flat angles P-C4'-P energy: -10.144 tors. eta vs tors. theta energy: -16.626 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -237.724557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.724557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.383714 (E_RNA) where: Base-Base interactions energy: -164.953 where: short stacking energy: -66.281 Base-Backbone interact. energy: -0.576 local terms energy: -72.855447 where: bonds (distance) C4'-P energy: -10.532 bonds (distance) P-C4' energy: -15.095 flat angles C4'-P-C4' energy: -13.959 flat angles P-C4'-P energy: -8.678 tors. eta vs tors. theta energy: -24.590 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -302.307814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.307814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.468469 (E_RNA) where: Base-Base interactions energy: -208.382 where: short stacking energy: -90.457 Base-Backbone interact. energy: -0.002 local terms energy: -94.084468 where: bonds (distance) C4'-P energy: -19.152 bonds (distance) P-C4' energy: -17.104 flat angles C4'-P-C4' energy: -19.699 flat angles P-C4'-P energy: -9.969 tors. eta vs tors. theta energy: -28.160 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -294.578520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.578520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.585998 (E_RNA) where: Base-Base interactions energy: -202.592 where: short stacking energy: -88.245 Base-Backbone interact. energy: -0.132 local terms energy: -91.862290 where: bonds (distance) C4'-P energy: -18.584 bonds (distance) P-C4' energy: -17.057 flat angles C4'-P-C4' energy: -18.055 flat angles P-C4'-P energy: -11.755 tors. eta vs tors. theta energy: -26.411 Dist. restrs. and SS energy: 0.007 (S_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: 442 Temperature: 1.000000 Total energy: -287.248220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.248220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.602587 (E_RNA) where: Base-Base interactions energy: -201.291 where: short stacking energy: -86.670 Base-Backbone interact. energy: -0.125 local terms energy: -86.186783 where: bonds (distance) C4'-P energy: -19.079 bonds (distance) P-C4' energy: -14.190 flat angles C4'-P-C4' energy: -18.358 flat angles P-C4'-P energy: -10.522 tors. eta vs tors. theta energy: -24.038 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -291.118754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.118754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.123372 (E_RNA) where: Base-Base interactions energy: -202.150 where: short stacking energy: -87.915 Base-Backbone interact. energy: -0.005 local terms energy: -88.968767 where: bonds (distance) C4'-P energy: -11.834 bonds (distance) P-C4' energy: -16.300 flat angles C4'-P-C4' energy: -20.222 flat angles P-C4'-P energy: -11.833 tors. eta vs tors. theta energy: -28.780 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -285.580974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.580974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.924069 (E_RNA) where: Base-Base interactions energy: -198.787 where: short stacking energy: -85.237 Base-Backbone interact. energy: -0.099 local terms energy: -87.037664 where: bonds (distance) C4'-P energy: -11.082 bonds (distance) P-C4' energy: -19.270 flat angles C4'-P-C4' energy: -18.981 flat angles P-C4'-P energy: -12.350 tors. eta vs tors. theta energy: -25.354 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -287.247010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.247010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.564668 (E_RNA) where: Base-Base interactions energy: -201.265 where: short stacking energy: -86.397 Base-Backbone interact. energy: -0.089 local terms energy: -86.210279 where: bonds (distance) C4'-P energy: -14.798 bonds (distance) P-C4' energy: -15.419 flat angles C4'-P-C4' energy: -19.843 flat angles P-C4'-P energy: -10.751 tors. eta vs tors. theta energy: -25.399 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: 3 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -283.022677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.022677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.668415 (E_RNA) where: Base-Base interactions energy: -192.493 where: short stacking energy: -84.638 Base-Backbone interact. energy: -0.005 local terms energy: -91.170285 where: bonds (distance) C4'-P energy: -19.111 bonds (distance) P-C4' energy: -17.132 flat angles C4'-P-C4' energy: -19.818 flat angles P-C4'-P energy: -10.115 tors. eta vs tors. theta energy: -24.994 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: 8, replica: 4 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -270.196181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.196181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.421044 (E_RNA) where: Base-Base interactions energy: -193.900 where: short stacking energy: -82.421 Base-Backbone interact. energy: 0.033 local terms energy: -76.553942 where: bonds (distance) C4'-P energy: -13.601 bonds (distance) P-C4' energy: -12.535 flat angles C4'-P-C4' energy: -14.809 flat angles P-C4'-P energy: -13.381 tors. eta vs tors. theta energy: -22.228 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -264.942052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.942052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.107561 (E_RNA) where: Base-Base interactions energy: -183.708 where: short stacking energy: -81.254 Base-Backbone interact. energy: -0.001 local terms energy: -82.397836 where: bonds (distance) C4'-P energy: -14.947 bonds (distance) P-C4' energy: -13.778 flat angles C4'-P-C4' energy: -15.317 flat angles P-C4'-P energy: -14.872 tors. eta vs tors. theta energy: -23.485 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -201.966646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.966646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.240679 (E_RNA) where: Base-Base interactions energy: -135.490 where: short stacking energy: -59.752 Base-Backbone interact. energy: 1.685 local terms energy: -69.435872 where: bonds (distance) C4'-P energy: -14.242 bonds (distance) P-C4' energy: -13.824 flat angles C4'-P-C4' energy: -18.821 flat angles P-C4'-P energy: -6.760 tors. eta vs tors. theta energy: -15.789 Dist. restrs. and SS energy: 1.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -300.655314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.655314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.816113 (E_RNA) where: Base-Base interactions energy: -211.224 where: short stacking energy: -91.809 Base-Backbone interact. energy: -0.000 local terms energy: -89.591477 where: bonds (distance) C4'-P energy: -18.038 bonds (distance) P-C4' energy: -14.090 flat angles C4'-P-C4' energy: -17.101 flat angles P-C4'-P energy: -13.633 tors. eta vs tors. theta energy: -26.729 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -298.300576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.300576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.392661 (E_RNA) where: Base-Base interactions energy: -202.442 where: short stacking energy: -85.651 Base-Backbone interact. energy: -0.001 local terms energy: -95.949798 where: bonds (distance) C4'-P energy: -18.321 bonds (distance) P-C4' energy: -20.535 flat angles C4'-P-C4' energy: -19.660 flat angles P-C4'-P energy: -12.161 tors. eta vs tors. theta energy: -25.273 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -301.526341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.526341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.674925 (E_RNA) where: Base-Base interactions energy: -202.308 where: short stacking energy: -82.025 Base-Backbone interact. energy: -0.550 local terms energy: -98.817054 where: bonds (distance) C4'-P energy: -18.212 bonds (distance) P-C4' energy: -20.961 flat angles C4'-P-C4' energy: -19.843 flat angles P-C4'-P energy: -11.010 tors. eta vs tors. theta energy: -28.791 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -291.132604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.132604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.434826 (E_RNA) where: Base-Base interactions energy: -201.719 where: short stacking energy: -88.820 Base-Backbone interact. energy: -0.337 local terms energy: -89.378366 where: bonds (distance) C4'-P energy: -16.771 bonds (distance) P-C4' energy: -16.171 flat angles C4'-P-C4' energy: -17.388 flat angles P-C4'-P energy: -12.138 tors. eta vs tors. theta energy: -26.911 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -284.582761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.582761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.955316 (E_RNA) where: Base-Base interactions energy: -198.380 where: short stacking energy: -86.013 Base-Backbone interact. energy: -0.076 local terms energy: -86.498825 where: bonds (distance) C4'-P energy: -13.493 bonds (distance) P-C4' energy: -16.327 flat angles C4'-P-C4' energy: -19.102 flat angles P-C4'-P energy: -11.365 tors. eta vs tors. theta energy: -26.212 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: 3 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -283.838815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.838815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.122680 (E_RNA) where: Base-Base interactions energy: -194.457 where: short stacking energy: -78.963 Base-Backbone interact. energy: -0.600 local terms energy: -89.065691 where: bonds (distance) C4'-P energy: -13.157 bonds (distance) P-C4' energy: -19.066 flat angles C4'-P-C4' energy: -19.540 flat angles P-C4'-P energy: -14.499 tors. eta vs tors. theta energy: -22.804 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: 2 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -281.948521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.948521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.159078 (E_RNA) where: Base-Base interactions energy: -193.546 where: short stacking energy: -82.930 Base-Backbone interact. energy: -0.002 local terms energy: -88.610605 where: bonds (distance) C4'-P energy: -15.849 bonds (distance) P-C4' energy: -17.138 flat angles C4'-P-C4' energy: -18.494 flat angles P-C4'-P energy: -13.515 tors. eta vs tors. theta energy: -23.615 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -265.385479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.385479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.706438 (E_RNA) where: Base-Base interactions energy: -185.601 where: short stacking energy: -78.925 Base-Backbone interact. energy: -0.002 local terms energy: -80.102888 where: bonds (distance) C4'-P energy: -15.377 bonds (distance) P-C4' energy: -11.631 flat angles C4'-P-C4' energy: -17.549 flat angles P-C4'-P energy: -10.473 tors. eta vs tors. theta energy: -25.073 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -266.693063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.693063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.855396 (E_RNA) where: Base-Base interactions energy: -189.663 where: short stacking energy: -78.264 Base-Backbone interact. energy: -0.158 local terms energy: -77.034271 where: bonds (distance) C4'-P energy: -8.832 bonds (distance) P-C4' energy: -17.107 flat angles C4'-P-C4' energy: -17.063 flat angles P-C4'-P energy: -10.686 tors. eta vs tors. theta energy: -23.347 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -250.012883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.012883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.321118 (E_RNA) where: Base-Base interactions energy: -165.204 where: short stacking energy: -76.019 Base-Backbone interact. energy: -0.088 local terms energy: -86.029541 where: bonds (distance) C4'-P energy: -14.860 bonds (distance) P-C4' energy: -16.603 flat angles C4'-P-C4' energy: -16.022 flat angles P-C4'-P energy: -11.900 tors. eta vs tors. theta energy: -26.643 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -304.293373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.293373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.537269 (E_RNA) where: Base-Base interactions energy: -203.791 where: short stacking energy: -85.581 Base-Backbone interact. energy: -0.006 local terms energy: -100.739750 where: bonds (distance) C4'-P energy: -20.415 bonds (distance) P-C4' energy: -16.358 flat angles C4'-P-C4' energy: -20.297 flat angles P-C4'-P energy: -15.307 tors. eta vs tors. theta energy: -28.363 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -304.359650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.359650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.359680 (E_RNA) where: Base-Base interactions energy: -206.678 where: short stacking energy: -91.370 Base-Backbone interact. energy: 1.720 local terms energy: -99.401352 where: bonds (distance) C4'-P energy: -20.180 bonds (distance) P-C4' energy: -18.210 flat angles C4'-P-C4' energy: -20.941 flat angles P-C4'-P energy: -12.551 tors. eta vs tors. theta energy: -27.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -287.223268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.223268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.367353 (E_RNA) where: Base-Base interactions energy: -191.647 where: short stacking energy: -82.492 Base-Backbone interact. energy: -0.797 local terms energy: -94.923122 where: bonds (distance) C4'-P energy: -19.477 bonds (distance) P-C4' energy: -17.428 flat angles C4'-P-C4' energy: -19.726 flat angles P-C4'-P energy: -11.065 tors. eta vs tors. theta energy: -27.227 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -289.905215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.905215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.041151 (E_RNA) where: Base-Base interactions energy: -197.540 where: short stacking energy: -86.292 Base-Backbone interact. energy: -0.001 local terms energy: -92.500510 where: bonds (distance) C4'-P energy: -18.287 bonds (distance) P-C4' energy: -19.434 flat angles C4'-P-C4' energy: -19.801 flat angles P-C4'-P energy: -6.530 tors. eta vs tors. theta energy: -28.448 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -286.957841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.957841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.048977 (E_RNA) where: Base-Base interactions energy: -192.338 where: short stacking energy: -82.917 Base-Backbone interact. energy: -0.005 local terms energy: -94.706555 where: bonds (distance) C4'-P energy: -16.321 bonds (distance) P-C4' energy: -14.613 flat angles C4'-P-C4' energy: -20.057 flat angles P-C4'-P energy: -14.732 tors. eta vs tors. theta energy: -28.984 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: 444 Temperature: 1.150000 Total energy: -278.298708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.298708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.838276 (E_RNA) where: Base-Base interactions energy: -195.571 where: short stacking energy: -84.603 Base-Backbone interact. energy: -0.251 local terms energy: -83.015831 where: bonds (distance) C4'-P energy: -13.000 bonds (distance) P-C4' energy: -16.861 flat angles C4'-P-C4' energy: -17.278 flat angles P-C4'-P energy: -12.411 tors. eta vs tors. theta energy: -23.466 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -281.592557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.592557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.074182 (E_RNA) where: Base-Base interactions energy: -193.174 where: short stacking energy: -85.333 Base-Backbone interact. energy: -0.037 local terms energy: -88.862890 where: bonds (distance) C4'-P energy: -15.973 bonds (distance) P-C4' energy: -16.938 flat angles C4'-P-C4' energy: -20.296 flat angles P-C4'-P energy: -7.968 tors. eta vs tors. theta energy: -27.687 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -252.324333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.324333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.677446 (E_RNA) where: Base-Base interactions energy: -174.091 where: short stacking energy: -69.983 Base-Backbone interact. energy: -0.176 local terms energy: -78.409934 where: bonds (distance) C4'-P energy: -19.594 bonds (distance) P-C4' energy: -14.591 flat angles C4'-P-C4' energy: -12.367 flat angles P-C4'-P energy: -9.101 tors. eta vs tors. theta energy: -22.756 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -264.769853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.769853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.203421 (E_RNA) where: Base-Base interactions energy: -187.909 where: short stacking energy: -84.135 Base-Backbone interact. energy: -0.438 local terms energy: -76.855921 where: bonds (distance) C4'-P energy: -5.477 bonds (distance) P-C4' energy: -11.887 flat angles C4'-P-C4' energy: -19.303 flat angles P-C4'-P energy: -11.346 tors. eta vs tors. theta energy: -28.843 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -274.371021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.371021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.569338 (E_RNA) where: Base-Base interactions energy: -194.920 where: short stacking energy: -86.538 Base-Backbone interact. energy: 0.664 local terms energy: -80.313463 where: bonds (distance) C4'-P energy: -11.888 bonds (distance) P-C4' energy: -13.447 flat angles C4'-P-C4' energy: -16.945 flat angles P-C4'-P energy: -11.891 tors. eta vs tors. theta energy: -26.143 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: 445 Temperature: 0.900000 Total energy: -301.668220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.668220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.668220 (E_RNA) where: Base-Base interactions energy: -210.110 where: short stacking energy: -91.085 Base-Backbone interact. energy: -0.291 local terms energy: -91.267628 where: bonds (distance) C4'-P energy: -18.470 bonds (distance) P-C4' energy: -15.583 flat angles C4'-P-C4' energy: -18.896 flat angles P-C4'-P energy: -9.998 tors. eta vs tors. theta energy: -28.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -299.602561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.602561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.978570 (E_RNA) where: Base-Base interactions energy: -204.389 where: short stacking energy: -93.460 Base-Backbone interact. energy: -0.639 local terms energy: -94.950919 where: bonds (distance) C4'-P energy: -18.340 bonds (distance) P-C4' energy: -17.682 flat angles C4'-P-C4' energy: -19.161 flat angles P-C4'-P energy: -11.162 tors. eta vs tors. theta energy: -28.605 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: 1 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -299.543150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.543150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.674632 (E_RNA) where: Base-Base interactions energy: -209.921 where: short stacking energy: -92.960 Base-Backbone interact. energy: 0.244 local terms energy: -89.996802 where: bonds (distance) C4'-P energy: -15.878 bonds (distance) P-C4' energy: -15.200 flat angles C4'-P-C4' energy: -17.139 flat angles P-C4'-P energy: -15.337 tors. eta vs tors. theta energy: -26.443 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: 3 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -283.030798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.030798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.530541 (E_RNA) where: Base-Base interactions energy: -197.330 where: short stacking energy: -86.143 Base-Backbone interact. energy: -0.004 local terms energy: -86.196019 where: bonds (distance) C4'-P energy: -14.383 bonds (distance) P-C4' energy: -15.157 flat angles C4'-P-C4' energy: -15.592 flat angles P-C4'-P energy: -12.285 tors. eta vs tors. theta energy: -28.779 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: 6 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -284.614766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.614766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.714515 (E_RNA) where: Base-Base interactions energy: -196.761 where: short stacking energy: -84.768 Base-Backbone interact. energy: -0.226 local terms energy: -87.727490 where: bonds (distance) C4'-P energy: -11.460 bonds (distance) P-C4' energy: -17.393 flat angles C4'-P-C4' energy: -20.841 flat angles P-C4'-P energy: -11.967 tors. eta vs tors. theta energy: -26.067 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -289.602856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.602856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.953112 (E_RNA) where: Base-Base interactions energy: -198.706 where: short stacking energy: -86.283 Base-Backbone interact. energy: -0.130 local terms energy: -91.117322 where: bonds (distance) C4'-P energy: -18.394 bonds (distance) P-C4' energy: -12.661 flat angles C4'-P-C4' energy: -21.265 flat angles P-C4'-P energy: -11.171 tors. eta vs tors. theta energy: -27.626 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -278.661496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.661496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.765097 (E_RNA) where: Base-Base interactions energy: -197.375 where: short stacking energy: -85.534 Base-Backbone interact. energy: -0.688 local terms energy: -80.701996 where: bonds (distance) C4'-P energy: -15.299 bonds (distance) P-C4' energy: -15.716 flat angles C4'-P-C4' energy: -12.431 flat angles P-C4'-P energy: -10.040 tors. eta vs tors. theta energy: -27.216 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -279.574463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.574463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.918697 (E_RNA) where: Base-Base interactions energy: -185.561 where: short stacking energy: -78.394 Base-Backbone interact. energy: -0.006 local terms energy: -94.350953 where: bonds (distance) C4'-P energy: -16.556 bonds (distance) P-C4' energy: -16.143 flat angles C4'-P-C4' energy: -19.396 flat angles P-C4'-P energy: -15.962 tors. eta vs tors. theta energy: -26.295 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: 4 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -272.758273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.758273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.113452 (E_RNA) where: Base-Base interactions energy: -188.972 where: short stacking energy: -85.769 Base-Backbone interact. energy: -0.002 local terms energy: -84.138613 where: bonds (distance) C4'-P energy: -14.635 bonds (distance) P-C4' energy: -14.401 flat angles C4'-P-C4' energy: -16.922 flat angles P-C4'-P energy: -10.886 tors. eta vs tors. theta energy: -27.293 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -266.405385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.405385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.770322 (E_RNA) where: Base-Base interactions energy: -185.017 where: short stacking energy: -76.851 Base-Backbone interact. energy: -0.078 local terms energy: -81.675339 where: bonds (distance) C4'-P energy: -15.191 bonds (distance) P-C4' energy: -16.610 flat angles C4'-P-C4' energy: -13.087 flat angles P-C4'-P energy: -11.842 tors. eta vs tors. theta energy: -24.945 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -302.173379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.173379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.220574 (E_RNA) where: Base-Base interactions energy: -208.776 where: short stacking energy: -92.205 Base-Backbone interact. energy: -0.005 local terms energy: -93.440539 where: bonds (distance) C4'-P energy: -17.198 bonds (distance) P-C4' energy: -17.157 flat angles C4'-P-C4' energy: -20.143 flat angles P-C4'-P energy: -9.755 tors. eta vs tors. theta energy: -29.188 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -292.262719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.262719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.524291 (E_RNA) where: Base-Base interactions energy: -201.539 where: short stacking energy: -87.587 Base-Backbone interact. energy: -0.005 local terms energy: -90.980262 where: bonds (distance) C4'-P energy: -15.550 bonds (distance) P-C4' energy: -19.400 flat angles C4'-P-C4' energy: -18.336 flat angles P-C4'-P energy: -11.960 tors. eta vs tors. theta energy: -25.734 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -296.695531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.695531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.009086 (E_RNA) where: Base-Base interactions energy: -206.417 where: short stacking energy: -85.432 Base-Backbone interact. energy: -0.281 local terms energy: -90.310763 where: bonds (distance) C4'-P energy: -18.766 bonds (distance) P-C4' energy: -20.395 flat angles C4'-P-C4' energy: -15.221 flat angles P-C4'-P energy: -8.277 tors. eta vs tors. theta energy: -27.652 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: 3 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -289.801820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.801820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.960027 (E_RNA) where: Base-Base interactions energy: -200.973 where: short stacking energy: -86.412 Base-Backbone interact. energy: -0.019 local terms energy: -88.967483 where: bonds (distance) C4'-P energy: -18.890 bonds (distance) P-C4' energy: -16.649 flat angles C4'-P-C4' energy: -17.115 flat angles P-C4'-P energy: -10.165 tors. eta vs tors. theta energy: -26.147 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -285.653199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.653199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.013884 (E_RNA) where: Base-Base interactions energy: -198.487 where: short stacking energy: -84.345 Base-Backbone interact. energy: -0.009 local terms energy: -87.517416 where: bonds (distance) C4'-P energy: -16.027 bonds (distance) P-C4' energy: -19.195 flat angles C4'-P-C4' energy: -16.911 flat angles P-C4'-P energy: -9.868 tors. eta vs tors. theta energy: -25.516 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: 6, replica: 6 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -285.012422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.012422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.174814 (E_RNA) where: Base-Base interactions energy: -197.569 where: short stacking energy: -83.736 Base-Backbone interact. energy: -1.048 local terms energy: -86.557964 where: bonds (distance) C4'-P energy: -16.527 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -16.695 flat angles P-C4'-P energy: -12.417 tors. eta vs tors. theta energy: -25.991 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: 7 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -281.852355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.852355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.202829 (E_RNA) where: Base-Base interactions energy: -188.626 where: short stacking energy: -83.456 Base-Backbone interact. energy: -0.003 local terms energy: -93.573702 where: bonds (distance) C4'-P energy: -16.851 bonds (distance) P-C4' energy: -19.528 flat angles C4'-P-C4' energy: -17.575 flat angles P-C4'-P energy: -12.746 tors. eta vs tors. theta energy: -26.873 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -265.369408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.369408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.670136 (E_RNA) where: Base-Base interactions energy: -180.556 where: short stacking energy: -77.794 Base-Backbone interact. energy: 0.238 local terms energy: -85.352219 where: bonds (distance) C4'-P energy: -14.298 bonds (distance) P-C4' energy: -18.005 flat angles C4'-P-C4' energy: -17.918 flat angles P-C4'-P energy: -9.952 tors. eta vs tors. theta energy: -25.179 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -264.191275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.191275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.238464 (E_RNA) where: Base-Base interactions energy: -180.765 where: short stacking energy: -76.782 Base-Backbone interact. energy: -0.099 local terms energy: -83.374467 where: bonds (distance) C4'-P energy: -15.410 bonds (distance) P-C4' energy: -13.658 flat angles C4'-P-C4' energy: -17.737 flat angles P-C4'-P energy: -12.684 tors. eta vs tors. theta energy: -23.885 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: 10, replica: 4 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -262.513998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.513998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.055691 (E_RNA) where: Base-Base interactions energy: -183.488 where: short stacking energy: -83.423 Base-Backbone interact. energy: -0.570 local terms energy: -78.997717 where: bonds (distance) C4'-P energy: -16.089 bonds (distance) P-C4' energy: -16.389 flat angles C4'-P-C4' energy: -15.673 flat angles P-C4'-P energy: -8.368 tors. eta vs tors. theta energy: -22.478 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -302.292400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.292400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.761866 (E_RNA) where: Base-Base interactions energy: -202.751 where: short stacking energy: -90.572 Base-Backbone interact. energy: -0.607 local terms energy: -99.404538 where: bonds (distance) C4'-P energy: -16.583 bonds (distance) P-C4' energy: -18.607 flat angles C4'-P-C4' energy: -20.297 flat angles P-C4'-P energy: -16.026 tors. eta vs tors. theta energy: -27.892 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: 1 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -299.029193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.029193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.605930 (E_RNA) where: Base-Base interactions energy: -201.540 where: short stacking energy: -90.428 Base-Backbone interact. energy: -0.282 local terms energy: -97.784161 where: bonds (distance) C4'-P energy: -20.332 bonds (distance) P-C4' energy: -18.406 flat angles C4'-P-C4' energy: -20.313 flat angles P-C4'-P energy: -12.689 tors. eta vs tors. theta energy: -26.044 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: 3, replica: 5 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -293.271917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.271917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.334538 (E_RNA) where: Base-Base interactions energy: -202.414 where: short stacking energy: -85.600 Base-Backbone interact. energy: -0.003 local terms energy: -90.917091 where: bonds (distance) C4'-P energy: -14.801 bonds (distance) P-C4' energy: -19.972 flat angles C4'-P-C4' energy: -18.396 flat angles P-C4'-P energy: -10.999 tors. eta vs tors. theta energy: -26.749 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -292.622655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.622655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.726980 (E_RNA) where: Base-Base interactions energy: -200.000 where: short stacking energy: -86.154 Base-Backbone interact. energy: -0.104 local terms energy: -92.623195 where: bonds (distance) C4'-P energy: -17.431 bonds (distance) P-C4' energy: -17.706 flat angles C4'-P-C4' energy: -15.912 flat angles P-C4'-P energy: -12.551 tors. eta vs tors. theta energy: -29.024 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: 2 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -283.100199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.100199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.259263 (E_RNA) where: Base-Base interactions energy: -197.624 where: short stacking energy: -87.526 Base-Backbone interact. energy: -0.019 local terms energy: -85.616299 where: bonds (distance) C4'-P energy: -12.441 bonds (distance) P-C4' energy: -19.010 flat angles C4'-P-C4' energy: -19.286 flat angles P-C4'-P energy: -8.165 tors. eta vs tors. theta energy: -26.714 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -282.656747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.656747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.815700 (E_RNA) where: Base-Base interactions energy: -188.291 where: short stacking energy: -79.082 Base-Backbone interact. energy: -0.004 local terms energy: -94.521533 where: bonds (distance) C4'-P energy: -15.591 bonds (distance) P-C4' energy: -16.472 flat angles C4'-P-C4' energy: -21.602 flat angles P-C4'-P energy: -13.781 tors. eta vs tors. theta energy: -27.076 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: 6 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -263.896195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.896195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.170782 (E_RNA) where: Base-Base interactions energy: -177.361 where: short stacking energy: -74.705 Base-Backbone interact. energy: 0.163 local terms energy: -86.972629 where: bonds (distance) C4'-P energy: -13.075 bonds (distance) P-C4' energy: -17.290 flat angles C4'-P-C4' energy: -18.413 flat angles P-C4'-P energy: -14.260 tors. eta vs tors. theta energy: -23.934 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: 8, replica: 9 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -269.809977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.809977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.523439 (E_RNA) where: Base-Base interactions energy: -189.620 where: short stacking energy: -83.078 Base-Backbone interact. energy: -0.557 local terms energy: -80.346122 where: bonds (distance) C4'-P energy: -12.235 bonds (distance) P-C4' energy: -11.774 flat angles C4'-P-C4' energy: -17.347 flat angles P-C4'-P energy: -10.914 tors. eta vs tors. theta energy: -28.076 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -268.459860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.459860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.916187 (E_RNA) where: Base-Base interactions energy: -186.559 where: short stacking energy: -82.293 Base-Backbone interact. energy: -0.126 local terms energy: -82.230810 where: bonds (distance) C4'-P energy: -13.464 bonds (distance) P-C4' energy: -16.195 flat angles C4'-P-C4' energy: -19.140 flat angles P-C4'-P energy: -11.275 tors. eta vs tors. theta energy: -22.156 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -219.353650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.353650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.452955 (E_RNA) where: Base-Base interactions energy: -159.262 where: short stacking energy: -66.904 Base-Backbone interact. energy: 1.339 local terms energy: -63.529884 where: bonds (distance) C4'-P energy: -14.290 bonds (distance) P-C4' energy: -10.965 flat angles C4'-P-C4' energy: -11.467 flat angles P-C4'-P energy: -12.448 tors. eta vs tors. theta energy: -14.360 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: 8 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -304.556645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.556645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.679995 (E_RNA) where: Base-Base interactions energy: -209.769 where: short stacking energy: -92.621 Base-Backbone interact. energy: 1.420 local terms energy: -96.331029 where: bonds (distance) C4'-P energy: -19.952 bonds (distance) P-C4' energy: -18.758 flat angles C4'-P-C4' energy: -19.709 flat angles P-C4'-P energy: -13.507 tors. eta vs tors. theta energy: -24.406 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: 1 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -303.542555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.542555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.584342 (E_RNA) where: Base-Base interactions energy: -212.123 where: short stacking energy: -88.958 Base-Backbone interact. energy: -0.042 local terms energy: -91.419152 where: bonds (distance) C4'-P energy: -15.429 bonds (distance) P-C4' energy: -13.709 flat angles C4'-P-C4' energy: -21.960 flat angles P-C4'-P energy: -11.273 tors. eta vs tors. theta energy: -29.048 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -292.399596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.399596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.515693 (E_RNA) where: Base-Base interactions energy: -206.313 where: short stacking energy: -86.990 Base-Backbone interact. energy: -0.001 local terms energy: -86.200937 where: bonds (distance) C4'-P energy: -17.773 bonds (distance) P-C4' energy: -15.048 flat angles C4'-P-C4' energy: -19.851 flat angles P-C4'-P energy: -8.781 tors. eta vs tors. theta energy: -24.748 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: 5 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -288.405520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.405520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.728068 (E_RNA) where: Base-Base interactions energy: -189.604 where: short stacking energy: -78.357 Base-Backbone interact. energy: -0.223 local terms energy: -98.900897 where: bonds (distance) C4'-P energy: -18.325 bonds (distance) P-C4' energy: -19.354 flat angles C4'-P-C4' energy: -20.301 flat angles P-C4'-P energy: -15.915 tors. eta vs tors. theta energy: -25.005 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -291.899258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.899258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.358434 (E_RNA) where: Base-Base interactions energy: -204.578 where: short stacking energy: -91.759 Base-Backbone interact. energy: -0.124 local terms energy: -87.657122 where: bonds (distance) C4'-P energy: -11.661 bonds (distance) P-C4' energy: -16.712 flat angles C4'-P-C4' energy: -20.316 flat angles P-C4'-P energy: -10.159 tors. eta vs tors. theta energy: -28.810 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -286.333039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.333039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.631654 (E_RNA) where: Base-Base interactions energy: -194.052 where: short stacking energy: -88.429 Base-Backbone interact. energy: -0.003 local terms energy: -92.577268 where: bonds (distance) C4'-P energy: -16.258 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -19.163 flat angles P-C4'-P energy: -11.960 tors. eta vs tors. theta energy: -25.894 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -278.150345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.150345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.708586 (E_RNA) where: Base-Base interactions energy: -193.506 where: short stacking energy: -85.228 Base-Backbone interact. energy: -0.070 local terms energy: -85.132153 where: bonds (distance) C4'-P energy: -17.127 bonds (distance) P-C4' energy: -12.947 flat angles C4'-P-C4' energy: -17.289 flat angles P-C4'-P energy: -11.146 tors. eta vs tors. theta energy: -26.623 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -271.882273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.882273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.610242 (E_RNA) where: Base-Base interactions energy: -187.403 where: short stacking energy: -75.415 Base-Backbone interact. energy: -0.167 local terms energy: -85.040275 where: bonds (distance) C4'-P energy: -16.884 bonds (distance) P-C4' energy: -15.707 flat angles C4'-P-C4' energy: -18.714 flat angles P-C4'-P energy: -8.401 tors. eta vs tors. theta energy: -25.334 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: 10 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -272.237276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.237276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.603010 (E_RNA) where: Base-Base interactions energy: -189.505 where: short stacking energy: -82.075 Base-Backbone interact. energy: -0.011 local terms energy: -83.086877 where: bonds (distance) C4'-P energy: -15.099 bonds (distance) P-C4' energy: -18.861 flat angles C4'-P-C4' energy: -14.991 flat angles P-C4'-P energy: -8.588 tors. eta vs tors. theta energy: -25.548 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -220.345330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.345330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.126960 (E_RNA) where: Base-Base interactions energy: -152.278 where: short stacking energy: -66.776 Base-Backbone interact. energy: 3.343 local terms energy: -74.191416 where: bonds (distance) C4'-P energy: -8.314 bonds (distance) P-C4' energy: -18.468 flat angles C4'-P-C4' energy: -15.224 flat angles P-C4'-P energy: -14.957 tors. eta vs tors. theta energy: -17.229 Dist. restrs. and SS energy: 2.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -300.327663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.327663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.374951 (E_RNA) where: Base-Base interactions energy: -209.171 where: short stacking energy: -86.494 Base-Backbone interact. energy: -0.007 local terms energy: -91.196525 where: bonds (distance) C4'-P energy: -17.211 bonds (distance) P-C4' energy: -18.426 flat angles C4'-P-C4' energy: -19.199 flat angles P-C4'-P energy: -10.107 tors. eta vs tors. theta energy: -26.254 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: 3 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -307.529389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.529389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.631081 (E_RNA) where: Base-Base interactions energy: -212.585 where: short stacking energy: -92.080 Base-Backbone interact. energy: -0.010 local terms energy: -95.035663 where: bonds (distance) C4'-P energy: -18.110 bonds (distance) P-C4' energy: -18.153 flat angles C4'-P-C4' energy: -19.820 flat angles P-C4'-P energy: -9.671 tors. eta vs tors. theta energy: -29.283 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: 449 Temperature: 1.000000 Total energy: -290.333661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.333661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.628228 (E_RNA) where: Base-Base interactions energy: -196.029 where: short stacking energy: -83.422 Base-Backbone interact. energy: -0.003 local terms energy: -94.596570 where: bonds (distance) C4'-P energy: -19.037 bonds (distance) P-C4' energy: -18.076 flat angles C4'-P-C4' energy: -19.536 flat angles P-C4'-P energy: -12.883 tors. eta vs tors. theta energy: -25.064 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: 7 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -291.035294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.035294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.050797 (E_RNA) where: Base-Base interactions energy: -201.856 where: short stacking energy: -90.522 Base-Backbone interact. energy: -0.008 local terms energy: -89.187277 where: bonds (distance) C4'-P energy: -19.633 bonds (distance) P-C4' energy: -13.717 flat angles C4'-P-C4' energy: -20.106 flat angles P-C4'-P energy: -9.593 tors. eta vs tors. theta energy: -26.138 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: 5 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -286.478380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.478380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.785857 (E_RNA) where: Base-Base interactions energy: -194.180 where: short stacking energy: -81.176 Base-Backbone interact. energy: -1.396 local terms energy: -91.209581 where: bonds (distance) C4'-P energy: -19.641 bonds (distance) P-C4' energy: -19.324 flat angles C4'-P-C4' energy: -19.884 flat angles P-C4'-P energy: -10.324 tors. eta vs tors. theta energy: -22.037 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -287.765330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.765330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.876803 (E_RNA) where: Base-Base interactions energy: -189.902 where: short stacking energy: -79.001 Base-Backbone interact. energy: -0.001 local terms energy: -97.974080 where: bonds (distance) C4'-P energy: -18.404 bonds (distance) P-C4' energy: -17.769 flat angles C4'-P-C4' energy: -21.358 flat angles P-C4'-P energy: -13.314 tors. eta vs tors. theta energy: -27.130 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: 9 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -282.296310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.296310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.430387 (E_RNA) where: Base-Base interactions energy: -203.308 where: short stacking energy: -88.037 Base-Backbone interact. energy: -0.021 local terms energy: -79.101950 where: bonds (distance) C4'-P energy: -11.062 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -16.740 flat angles P-C4'-P energy: -10.034 tors. eta vs tors. theta energy: -26.364 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -268.249360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.249360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.632740 (E_RNA) where: Base-Base interactions energy: -187.853 where: short stacking energy: -78.935 Base-Backbone interact. energy: -0.566 local terms energy: -80.214216 where: bonds (distance) C4'-P energy: -14.394 bonds (distance) P-C4' energy: -15.448 flat angles C4'-P-C4' energy: -19.701 flat angles P-C4'-P energy: -6.803 tors. eta vs tors. theta energy: -23.867 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -236.357891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.357891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.139444 (E_RNA) where: Base-Base interactions energy: -154.616 where: short stacking energy: -66.285 Base-Backbone interact. energy: -0.287 local terms energy: -84.236986 where: bonds (distance) C4'-P energy: -21.533 bonds (distance) P-C4' energy: -17.372 flat angles C4'-P-C4' energy: -18.423 flat angles P-C4'-P energy: -8.738 tors. eta vs tors. theta energy: -18.172 Dist. restrs. and SS energy: 2.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -223.837962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.837962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.662570 (E_RNA) where: Base-Base interactions energy: -164.274 where: short stacking energy: -70.946 Base-Backbone interact. energy: -0.111 local terms energy: -61.278053 where: bonds (distance) C4'-P energy: -11.082 bonds (distance) P-C4' energy: -14.882 flat angles C4'-P-C4' energy: -10.169 flat angles P-C4'-P energy: -8.959 tors. eta vs tors. theta energy: -16.186 Dist. restrs. and SS energy: 1.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -297.646524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.646524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.761102 (E_RNA) where: Base-Base interactions energy: -207.701 where: short stacking energy: -87.124 Base-Backbone interact. energy: -0.293 local terms energy: -89.767170 where: bonds (distance) C4'-P energy: -15.439 bonds (distance) P-C4' energy: -18.699 flat angles C4'-P-C4' energy: -18.304 flat angles P-C4'-P energy: -14.009 tors. eta vs tors. theta energy: -23.317 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: 8 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -301.625078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.625078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.745437 (E_RNA) where: Base-Base interactions energy: -206.574 where: short stacking energy: -86.098 Base-Backbone interact. energy: -0.096 local terms energy: -95.075851 where: bonds (distance) C4'-P energy: -18.514 bonds (distance) P-C4' energy: -18.663 flat angles C4'-P-C4' energy: -17.852 flat angles P-C4'-P energy: -11.217 tors. eta vs tors. theta energy: -28.829 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -293.028295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.028295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.196413 (E_RNA) where: Base-Base interactions energy: -200.157 where: short stacking energy: -90.664 Base-Backbone interact. energy: -0.002 local terms energy: -93.036493 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -16.689 flat angles C4'-P-C4' energy: -14.171 flat angles P-C4'-P energy: -13.070 tors. eta vs tors. theta energy: -28.410 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: 1 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -291.941135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.941135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.126278 (E_RNA) where: Base-Base interactions energy: -197.372 where: short stacking energy: -86.183 Base-Backbone interact. energy: -0.487 local terms energy: -94.267131 where: bonds (distance) C4'-P energy: -17.661 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -17.575 flat angles P-C4'-P energy: -13.330 tors. eta vs tors. theta energy: -27.316 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -287.863513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.863513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.068622 (E_RNA) where: Base-Base interactions energy: -200.132 where: short stacking energy: -86.258 Base-Backbone interact. energy: -0.001 local terms energy: -87.935945 where: bonds (distance) C4'-P energy: -19.053 bonds (distance) P-C4' energy: -11.762 flat angles C4'-P-C4' energy: -17.123 flat angles P-C4'-P energy: -10.582 tors. eta vs tors. theta energy: -29.416 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: 2 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -289.837247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.837247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.900146 (E_RNA) where: Base-Base interactions energy: -197.687 where: short stacking energy: -82.180 Base-Backbone interact. energy: -0.722 local terms energy: -91.491520 where: bonds (distance) C4'-P energy: -14.914 bonds (distance) P-C4' energy: -20.296 flat angles C4'-P-C4' energy: -20.101 flat angles P-C4'-P energy: -8.811 tors. eta vs tors. theta energy: -27.370 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -283.964193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.964193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.144485 (E_RNA) where: Base-Base interactions energy: -198.677 where: short stacking energy: -87.435 Base-Backbone interact. energy: -0.830 local terms energy: -84.637068 where: bonds (distance) C4'-P energy: -15.795 bonds (distance) P-C4' energy: -8.762 flat angles C4'-P-C4' energy: -19.338 flat angles P-C4'-P energy: -11.961 tors. eta vs tors. theta energy: -28.781 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -275.611375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.611375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.051089 (E_RNA) where: Base-Base interactions energy: -183.106 where: short stacking energy: -76.352 Base-Backbone interact. energy: -0.047 local terms energy: -92.897769 where: bonds (distance) C4'-P energy: -15.315 bonds (distance) P-C4' energy: -20.789 flat angles C4'-P-C4' energy: -19.180 flat angles P-C4'-P energy: -13.637 tors. eta vs tors. theta energy: -23.976 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: 450 Temperature: 1.300000 Total energy: -213.352639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.352639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.509527 (E_RNA) where: Base-Base interactions energy: -136.058 where: short stacking energy: -55.484 Base-Backbone interact. energy: -0.416 local terms energy: -80.035730 where: bonds (distance) C4'-P energy: -19.056 bonds (distance) P-C4' energy: -11.625 flat angles C4'-P-C4' energy: -19.333 flat angles P-C4'-P energy: -10.157 tors. eta vs tors. theta energy: -19.864 Dist. restrs. and SS energy: 3.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -246.808635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.808635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.130106 (E_RNA) where: Base-Base interactions energy: -177.943 where: short stacking energy: -74.521 Base-Backbone interact. energy: -0.125 local terms energy: -69.062765 where: bonds (distance) C4'-P energy: -13.056 bonds (distance) P-C4' energy: -16.141 flat angles C4'-P-C4' energy: -12.827 flat angles P-C4'-P energy: -3.857 tors. eta vs tors. theta energy: -23.182 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -305.460789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.460789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.476077 (E_RNA) where: Base-Base interactions energy: -207.333 where: short stacking energy: -87.166 Base-Backbone interact. energy: -0.563 local terms energy: -97.580723 where: bonds (distance) C4'-P energy: -18.116 bonds (distance) P-C4' energy: -17.346 flat angles C4'-P-C4' energy: -19.637 flat angles P-C4'-P energy: -14.120 tors. eta vs tors. theta energy: -28.361 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -303.005370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.005370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.131479 (E_RNA) where: Base-Base interactions energy: -214.003 where: short stacking energy: -90.753 Base-Backbone interact. energy: -0.351 local terms energy: -88.777732 where: bonds (distance) C4'-P energy: -15.354 bonds (distance) P-C4' energy: -15.027 flat angles C4'-P-C4' energy: -19.293 flat angles P-C4'-P energy: -10.732 tors. eta vs tors. theta energy: -28.372 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: 8 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -291.707181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.707181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.824632 (E_RNA) where: Base-Base interactions energy: -204.973 where: short stacking energy: -88.018 Base-Backbone interact. energy: -0.048 local terms energy: -86.803642 where: bonds (distance) C4'-P energy: -17.902 bonds (distance) P-C4' energy: -16.150 flat angles C4'-P-C4' energy: -19.926 flat angles P-C4'-P energy: -9.058 tors. eta vs tors. theta energy: -23.767 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -289.940979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.940979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.324919 (E_RNA) where: Base-Base interactions energy: -197.767 where: short stacking energy: -83.192 Base-Backbone interact. energy: -0.001 local terms energy: -92.556960 where: bonds (distance) C4'-P energy: -12.781 bonds (distance) P-C4' energy: -18.367 flat angles C4'-P-C4' energy: -20.274 flat angles P-C4'-P energy: -14.956 tors. eta vs tors. theta energy: -26.180 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: 1 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -285.900445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.900445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.152278 (E_RNA) where: Base-Base interactions energy: -201.500 where: short stacking energy: -91.949 Base-Backbone interact. energy: -0.675 local terms energy: -83.978001 where: bonds (distance) C4'-P energy: -15.045 bonds (distance) P-C4' energy: -15.639 flat angles C4'-P-C4' energy: -17.140 flat angles P-C4'-P energy: -9.380 tors. eta vs tors. theta energy: -26.774 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -288.014136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.014136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.766594 (E_RNA) where: Base-Base interactions energy: -194.825 where: short stacking energy: -85.148 Base-Backbone interact. energy: -0.002 local terms energy: -93.939665 where: bonds (distance) C4'-P energy: -15.687 bonds (distance) P-C4' energy: -17.508 flat angles C4'-P-C4' energy: -21.069 flat angles P-C4'-P energy: -11.193 tors. eta vs tors. theta energy: -28.483 Dist. restrs. and SS energy: 0.752 (S_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: 451 Temperature: 1.200000 Total energy: -281.564574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.564574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.955051 (E_RNA) where: Base-Base interactions energy: -198.788 where: short stacking energy: -88.028 Base-Backbone interact. energy: -0.006 local terms energy: -83.160892 where: bonds (distance) C4'-P energy: -13.852 bonds (distance) P-C4' energy: -16.705 flat angles C4'-P-C4' energy: -16.849 flat angles P-C4'-P energy: -8.390 tors. eta vs tors. theta energy: -27.365 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -238.847787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.847787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.759755 (E_RNA) where: Base-Base interactions energy: -164.803 where: short stacking energy: -68.850 Base-Backbone interact. energy: 1.145 local terms energy: -78.101904 where: bonds (distance) C4'-P energy: -12.048 bonds (distance) P-C4' energy: -19.055 flat angles C4'-P-C4' energy: -16.888 flat angles P-C4'-P energy: -12.192 tors. eta vs tors. theta energy: -17.919 Dist. restrs. and SS energy: 2.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -263.869526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.869526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.898164 (E_RNA) where: Base-Base interactions energy: -180.005 where: short stacking energy: -78.932 Base-Backbone interact. energy: -0.082 local terms energy: -84.811248 where: bonds (distance) C4'-P energy: -15.794 bonds (distance) P-C4' energy: -14.311 flat angles C4'-P-C4' energy: -20.630 flat angles P-C4'-P energy: -9.970 tors. eta vs tors. theta energy: -24.106 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -254.806362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.806362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.931899 (E_RNA) where: Base-Base interactions energy: -180.916 where: short stacking energy: -73.714 Base-Backbone interact. energy: -0.125 local terms energy: -73.890616 where: bonds (distance) C4'-P energy: -17.194 bonds (distance) P-C4' energy: -15.462 flat angles C4'-P-C4' energy: -12.805 flat angles P-C4'-P energy: -4.405 tors. eta vs tors. theta energy: -24.024 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: 1, replica: 7 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -300.879219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.879219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.887131 (E_RNA) where: Base-Base interactions energy: -209.793 where: short stacking energy: -92.379 Base-Backbone interact. energy: -0.592 local terms energy: -90.502099 where: bonds (distance) C4'-P energy: -17.302 bonds (distance) P-C4' energy: -17.858 flat angles C4'-P-C4' energy: -19.863 flat angles P-C4'-P energy: -8.195 tors. eta vs tors. theta energy: -27.284 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -299.202693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.202693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.262662 (E_RNA) where: Base-Base interactions energy: -200.066 where: short stacking energy: -90.544 Base-Backbone interact. energy: -0.099 local terms energy: -99.098042 where: bonds (distance) C4'-P energy: -18.731 bonds (distance) P-C4' energy: -19.405 flat angles C4'-P-C4' energy: -20.057 flat angles P-C4'-P energy: -12.927 tors. eta vs tors. theta energy: -27.978 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: 5 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -292.242217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.242217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.321806 (E_RNA) where: Base-Base interactions energy: -203.911 where: short stacking energy: -84.562 Base-Backbone interact. energy: -0.028 local terms energy: -88.382189 where: bonds (distance) C4'-P energy: -17.445 bonds (distance) P-C4' energy: -17.355 flat angles C4'-P-C4' energy: -15.228 flat angles P-C4'-P energy: -11.682 tors. eta vs tors. theta energy: -26.672 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: 8 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -289.377505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.377505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.494963 (E_RNA) where: Base-Base interactions energy: -202.127 where: short stacking energy: -85.809 Base-Backbone interact. energy: -0.009 local terms energy: -87.358697 where: bonds (distance) C4'-P energy: -17.899 bonds (distance) P-C4' energy: -16.106 flat angles C4'-P-C4' energy: -19.171 flat angles P-C4'-P energy: -6.745 tors. eta vs tors. theta energy: -27.436 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -290.402917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.402917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.507937 (E_RNA) where: Base-Base interactions energy: -194.205 where: short stacking energy: -82.710 Base-Backbone interact. energy: -0.000 local terms energy: -96.302282 where: bonds (distance) C4'-P energy: -17.186 bonds (distance) P-C4' energy: -19.020 flat angles C4'-P-C4' energy: -20.509 flat angles P-C4'-P energy: -13.507 tors. eta vs tors. theta energy: -26.080 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -280.019872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.019872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.041201 (E_RNA) where: Base-Base interactions energy: -197.225 where: short stacking energy: -79.625 Base-Backbone interact. energy: -0.604 local terms energy: -82.212396 where: bonds (distance) C4'-P energy: -16.408 bonds (distance) P-C4' energy: -14.180 flat angles C4'-P-C4' energy: -18.011 flat angles P-C4'-P energy: -7.191 tors. eta vs tors. theta energy: -26.422 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: 7, replica: 10 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -279.859586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.859586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.402144 (E_RNA) where: Base-Base interactions energy: -193.254 where: short stacking energy: -89.089 Base-Backbone interact. energy: -0.104 local terms energy: -87.044584 where: bonds (distance) C4'-P energy: -15.786 bonds (distance) P-C4' energy: -14.878 flat angles C4'-P-C4' energy: -18.756 flat angles P-C4'-P energy: -11.124 tors. eta vs tors. theta energy: -26.500 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -274.256895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.256895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.527038 (E_RNA) where: Base-Base interactions energy: -190.881 where: short stacking energy: -81.060 Base-Backbone interact. energy: -0.095 local terms energy: -83.550630 where: bonds (distance) C4'-P energy: -12.975 bonds (distance) P-C4' energy: -15.976 flat angles C4'-P-C4' energy: -17.884 flat angles P-C4'-P energy: -9.823 tors. eta vs tors. theta energy: -26.893 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: 6 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -235.150411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.150411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.605055 (E_RNA) where: Base-Base interactions energy: -170.907 where: short stacking energy: -66.782 Base-Backbone interact. energy: -0.126 local terms energy: -64.572262 where: bonds (distance) C4'-P energy: -11.340 bonds (distance) P-C4' energy: -10.957 flat angles C4'-P-C4' energy: -17.312 flat angles P-C4'-P energy: -4.878 tors. eta vs tors. theta energy: -20.085 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -274.259124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.259124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.259124 (E_RNA) where: Base-Base interactions energy: -188.729 where: short stacking energy: -77.054 Base-Backbone interact. energy: -0.742 local terms energy: -84.788005 where: bonds (distance) C4'-P energy: -17.223 bonds (distance) P-C4' energy: -12.921 flat angles C4'-P-C4' energy: -20.964 flat angles P-C4'-P energy: -12.057 tors. eta vs tors. theta energy: -21.622 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: 1, replica: 7 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -301.674115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.674115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.013103 (E_RNA) where: Base-Base interactions energy: -208.734 where: short stacking energy: -89.791 Base-Backbone interact. energy: -0.039 local terms energy: -93.240492 where: bonds (distance) C4'-P energy: -18.296 bonds (distance) P-C4' energy: -16.572 flat angles C4'-P-C4' energy: -20.333 flat angles P-C4'-P energy: -10.742 tors. eta vs tors. theta energy: -27.298 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -300.129248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.129248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.247627 (E_RNA) where: Base-Base interactions energy: -200.248 where: short stacking energy: -89.480 Base-Backbone interact. energy: -0.204 local terms energy: -99.795193 where: bonds (distance) C4'-P energy: -20.212 bonds (distance) P-C4' energy: -18.719 flat angles C4'-P-C4' energy: -21.555 flat angles P-C4'-P energy: -11.775 tors. eta vs tors. theta energy: -27.535 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -295.681030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.681030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.725851 (E_RNA) where: Base-Base interactions energy: -204.703 where: short stacking energy: -92.488 Base-Backbone interact. energy: -0.019 local terms energy: -91.004012 where: bonds (distance) C4'-P energy: -15.691 bonds (distance) P-C4' energy: -17.412 flat angles C4'-P-C4' energy: -18.040 flat angles P-C4'-P energy: -12.444 tors. eta vs tors. theta energy: -27.417 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -291.378279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.378279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.548710 (E_RNA) where: Base-Base interactions energy: -204.717 where: short stacking energy: -86.591 Base-Backbone interact. energy: -0.018 local terms energy: -86.813746 where: bonds (distance) C4'-P energy: -10.993 bonds (distance) P-C4' energy: -16.912 flat angles C4'-P-C4' energy: -19.706 flat angles P-C4'-P energy: -13.812 tors. eta vs tors. theta energy: -25.391 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -286.099054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.099054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.209659 (E_RNA) where: Base-Base interactions energy: -194.748 where: short stacking energy: -83.992 Base-Backbone interact. energy: 0.668 local terms energy: -92.129705 where: bonds (distance) C4'-P energy: -15.259 bonds (distance) P-C4' energy: -13.336 flat angles C4'-P-C4' energy: -20.213 flat angles P-C4'-P energy: -16.963 tors. eta vs tors. theta energy: -26.358 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: 10 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -287.869990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.869990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.116405 (E_RNA) where: Base-Base interactions energy: -199.069 where: short stacking energy: -89.406 Base-Backbone interact. energy: -0.100 local terms energy: -88.947149 where: bonds (distance) C4'-P energy: -12.285 bonds (distance) P-C4' energy: -16.178 flat angles C4'-P-C4' energy: -18.967 flat angles P-C4'-P energy: -13.262 tors. eta vs tors. theta energy: -28.256 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -272.757809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.757809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.858426 (E_RNA) where: Base-Base interactions energy: -197.967 where: short stacking energy: -84.858 Base-Backbone interact. energy: 1.464 local terms energy: -76.355456 where: bonds (distance) C4'-P energy: -12.096 bonds (distance) P-C4' energy: -15.536 flat angles C4'-P-C4' energy: -13.886 flat angles P-C4'-P energy: -9.904 tors. eta vs tors. theta energy: -24.933 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -275.590358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.590358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.067149 (E_RNA) where: Base-Base interactions energy: -183.866 where: short stacking energy: -77.304 Base-Backbone interact. energy: -0.002 local terms energy: -92.199892 where: bonds (distance) C4'-P energy: -17.210 bonds (distance) P-C4' energy: -16.642 flat angles C4'-P-C4' energy: -20.206 flat angles P-C4'-P energy: -10.476 tors. eta vs tors. theta energy: -27.665 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -223.172530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.172530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.173529 (E_RNA) where: Base-Base interactions energy: -141.029 where: short stacking energy: -56.222 Base-Backbone interact. energy: -0.672 local terms energy: -85.472349 where: bonds (distance) C4'-P energy: -16.478 bonds (distance) P-C4' energy: -18.935 flat angles C4'-P-C4' energy: -18.710 flat angles P-C4'-P energy: -15.076 tors. eta vs tors. theta energy: -16.273 Dist. restrs. and SS energy: 4.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -267.873167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.873167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.957068 (E_RNA) where: Base-Base interactions energy: -185.276 where: short stacking energy: -82.828 Base-Backbone interact. energy: -0.019 local terms energy: -82.661897 where: bonds (distance) C4'-P energy: -11.468 bonds (distance) P-C4' energy: -17.704 flat angles C4'-P-C4' energy: -17.521 flat angles P-C4'-P energy: -10.967 tors. eta vs tors. theta energy: -25.002 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: 1, replica: 7 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -301.195758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.195758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.460658 (E_RNA) where: Base-Base interactions energy: -212.523 where: short stacking energy: -94.837 Base-Backbone interact. energy: -0.009 local terms energy: -88.928808 where: bonds (distance) C4'-P energy: -14.155 bonds (distance) P-C4' energy: -16.911 flat angles C4'-P-C4' energy: -18.949 flat angles P-C4'-P energy: -12.385 tors. eta vs tors. theta energy: -26.529 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -302.968488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.968488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.074061 (E_RNA) where: Base-Base interactions energy: -208.014 where: short stacking energy: -92.481 Base-Backbone interact. energy: -0.001 local terms energy: -95.059488 where: bonds (distance) C4'-P energy: -18.346 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -19.651 flat angles P-C4'-P energy: -15.577 tors. eta vs tors. theta energy: -24.431 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -296.853541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.853541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.134592 (E_RNA) where: Base-Base interactions energy: -203.329 where: short stacking energy: -89.527 Base-Backbone interact. energy: -0.003 local terms energy: -93.803118 where: bonds (distance) C4'-P energy: -14.461 bonds (distance) P-C4' energy: -19.231 flat angles C4'-P-C4' energy: -19.621 flat angles P-C4'-P energy: -13.141 tors. eta vs tors. theta energy: -27.348 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: 3 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -285.742271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.742271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.034276 (E_RNA) where: Base-Base interactions energy: -198.099 where: short stacking energy: -84.208 Base-Backbone interact. energy: -0.156 local terms energy: -87.778867 where: bonds (distance) C4'-P energy: -16.415 bonds (distance) P-C4' energy: -17.465 flat angles C4'-P-C4' energy: -18.743 flat angles P-C4'-P energy: -9.487 tors. eta vs tors. theta energy: -25.670 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -289.587628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.587628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.610682 (E_RNA) where: Base-Base interactions energy: -194.454 where: short stacking energy: -83.125 Base-Backbone interact. energy: -0.032 local terms energy: -95.123801 where: bonds (distance) C4'-P energy: -20.281 bonds (distance) P-C4' energy: -19.398 flat angles C4'-P-C4' energy: -17.265 flat angles P-C4'-P energy: -13.307 tors. eta vs tors. theta energy: -24.872 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -279.744095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.744095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.026015 (E_RNA) where: Base-Base interactions energy: -188.963 where: short stacking energy: -80.485 Base-Backbone interact. energy: -0.095 local terms energy: -90.968112 where: bonds (distance) C4'-P energy: -13.717 bonds (distance) P-C4' energy: -17.382 flat angles C4'-P-C4' energy: -19.714 flat angles P-C4'-P energy: -15.543 tors. eta vs tors. theta energy: -24.611 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -277.033621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.033621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.278338 (E_RNA) where: Base-Base interactions energy: -187.100 where: short stacking energy: -80.342 Base-Backbone interact. energy: -0.416 local terms energy: -89.761703 where: bonds (distance) C4'-P energy: -16.577 bonds (distance) P-C4' energy: -17.226 flat angles C4'-P-C4' energy: -21.320 flat angles P-C4'-P energy: -11.699 tors. eta vs tors. theta energy: -22.939 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: 1 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -269.455721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.455721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.776216 (E_RNA) where: Base-Base interactions energy: -188.599 where: short stacking energy: -75.774 Base-Backbone interact. energy: -0.086 local terms energy: -81.091046 where: bonds (distance) C4'-P energy: -18.915 bonds (distance) P-C4' energy: -17.408 flat angles C4'-P-C4' energy: -12.589 flat angles P-C4'-P energy: -8.289 tors. eta vs tors. theta energy: -23.890 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -270.985754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.985754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.127221 (E_RNA) where: Base-Base interactions energy: -191.204 where: short stacking energy: -79.758 Base-Backbone interact. energy: -0.126 local terms energy: -79.796881 where: bonds (distance) C4'-P energy: -13.646 bonds (distance) P-C4' energy: -14.420 flat angles C4'-P-C4' energy: -17.763 flat angles P-C4'-P energy: -7.158 tors. eta vs tors. theta energy: -26.810 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: 10, replica: 4 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -261.130940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.130940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.258333 (E_RNA) where: Base-Base interactions energy: -186.468 where: short stacking energy: -74.024 Base-Backbone interact. energy: -0.015 local terms energy: -74.775196 where: bonds (distance) C4'-P energy: -10.209 bonds (distance) P-C4' energy: -14.786 flat angles C4'-P-C4' energy: -12.226 flat angles P-C4'-P energy: -12.688 tors. eta vs tors. theta energy: -24.866 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: 1, replica: 7 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -314.157073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.157073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.243348 (E_RNA) where: Base-Base interactions energy: -227.029 where: short stacking energy: -93.939 Base-Backbone interact. energy: -0.403 local terms energy: -86.811031 where: bonds (distance) C4'-P energy: -13.870 bonds (distance) P-C4' energy: -18.790 flat angles C4'-P-C4' energy: -18.393 flat angles P-C4'-P energy: -8.390 tors. eta vs tors. theta energy: -27.368 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -297.290999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.290999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.658171 (E_RNA) where: Base-Base interactions energy: -202.691 where: short stacking energy: -92.238 Base-Backbone interact. energy: -0.035 local terms energy: -94.932122 where: bonds (distance) C4'-P energy: -16.879 bonds (distance) P-C4' energy: -21.035 flat angles C4'-P-C4' energy: -20.466 flat angles P-C4'-P energy: -9.491 tors. eta vs tors. theta energy: -27.061 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: 5 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -293.357468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.357468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.633917 (E_RNA) where: Base-Base interactions energy: -203.025 where: short stacking energy: -86.982 Base-Backbone interact. energy: -0.069 local terms energy: -90.540323 where: bonds (distance) C4'-P energy: -15.536 bonds (distance) P-C4' energy: -18.048 flat angles C4'-P-C4' energy: -20.454 flat angles P-C4'-P energy: -11.392 tors. eta vs tors. theta energy: -25.110 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: 10 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -285.428760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.428760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.545777 (E_RNA) where: Base-Base interactions energy: -200.661 where: short stacking energy: -86.337 Base-Backbone interact. energy: -0.150 local terms energy: -84.735182 where: bonds (distance) C4'-P energy: -13.600 bonds (distance) P-C4' energy: -18.118 flat angles C4'-P-C4' energy: -15.868 flat angles P-C4'-P energy: -12.193 tors. eta vs tors. theta energy: -24.956 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -284.596222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.596222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.803614 (E_RNA) where: Base-Base interactions energy: -193.234 where: short stacking energy: -81.747 Base-Backbone interact. energy: -0.055 local terms energy: -91.514561 where: bonds (distance) C4'-P energy: -16.432 bonds (distance) P-C4' energy: -14.925 flat angles C4'-P-C4' energy: -20.420 flat angles P-C4'-P energy: -14.592 tors. eta vs tors. theta energy: -25.146 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -281.385184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.385184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.582782 (E_RNA) where: Base-Base interactions energy: -199.836 where: short stacking energy: -84.252 Base-Backbone interact. energy: -0.138 local terms energy: -81.608890 where: bonds (distance) C4'-P energy: -16.308 bonds (distance) P-C4' energy: -18.428 flat angles C4'-P-C4' energy: -15.222 flat angles P-C4'-P energy: -6.740 tors. eta vs tors. theta energy: -24.910 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -279.517372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.517372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.689413 (E_RNA) where: Base-Base interactions energy: -190.223 where: short stacking energy: -82.910 Base-Backbone interact. energy: -0.034 local terms energy: -89.431661 where: bonds (distance) C4'-P energy: -18.058 bonds (distance) P-C4' energy: -14.037 flat angles C4'-P-C4' energy: -19.118 flat angles P-C4'-P energy: -14.382 tors. eta vs tors. theta energy: -23.837 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: 9 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -276.720593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.720593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.783948 (E_RNA) where: Base-Base interactions energy: -190.945 where: short stacking energy: -78.038 Base-Backbone interact. energy: -0.076 local terms energy: -86.762871 where: bonds (distance) C4'-P energy: -12.432 bonds (distance) P-C4' energy: -19.577 flat angles C4'-P-C4' energy: -16.442 flat angles P-C4'-P energy: -11.073 tors. eta vs tors. theta energy: -27.239 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -273.492364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.492364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.653175 (E_RNA) where: Base-Base interactions energy: -196.227 where: short stacking energy: -84.728 Base-Backbone interact. energy: 0.215 local terms energy: -77.641480 where: bonds (distance) C4'-P energy: -9.784 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -17.145 flat angles P-C4'-P energy: -10.084 tors. eta vs tors. theta energy: -25.237 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -262.368760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.368760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.561845 (E_RNA) where: Base-Base interactions energy: -179.746 where: short stacking energy: -71.472 Base-Backbone interact. energy: -0.115 local terms energy: -82.701076 where: bonds (distance) C4'-P energy: -11.013 bonds (distance) P-C4' energy: -19.110 flat angles C4'-P-C4' energy: -14.358 flat angles P-C4'-P energy: -14.683 tors. eta vs tors. theta energy: -23.537 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -299.346864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.346864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.509472 (E_RNA) where: Base-Base interactions energy: -208.671 where: short stacking energy: -86.890 Base-Backbone interact. energy: -0.252 local terms energy: -90.586875 where: bonds (distance) C4'-P energy: -14.523 bonds (distance) P-C4' energy: -18.934 flat angles C4'-P-C4' energy: -17.260 flat angles P-C4'-P energy: -11.746 tors. eta vs tors. theta energy: -28.124 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -296.862401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.862401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.022745 (E_RNA) where: Base-Base interactions energy: -207.550 where: short stacking energy: -86.840 Base-Backbone interact. energy: -0.002 local terms energy: -89.470566 where: bonds (distance) C4'-P energy: -14.462 bonds (distance) P-C4' energy: -19.844 flat angles C4'-P-C4' energy: -17.922 flat angles P-C4'-P energy: -9.184 tors. eta vs tors. theta energy: -28.058 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -293.472181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.472181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.617388 (E_RNA) where: Base-Base interactions energy: -201.627 where: short stacking energy: -88.091 Base-Backbone interact. energy: -0.004 local terms energy: -91.986286 where: bonds (distance) C4'-P energy: -17.679 bonds (distance) P-C4' energy: -14.965 flat angles C4'-P-C4' energy: -17.696 flat angles P-C4'-P energy: -14.207 tors. eta vs tors. theta energy: -27.440 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -296.493319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.493319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.597770 (E_RNA) where: Base-Base interactions energy: -206.496 where: short stacking energy: -91.002 Base-Backbone interact. energy: -0.003 local terms energy: -90.098257 where: bonds (distance) C4'-P energy: -14.785 bonds (distance) P-C4' energy: -16.952 flat angles C4'-P-C4' energy: -20.048 flat angles P-C4'-P energy: -13.884 tors. eta vs tors. theta energy: -24.430 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: 3 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -283.817612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.817612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.947310 (E_RNA) where: Base-Base interactions energy: -204.052 where: short stacking energy: -87.439 Base-Backbone interact. energy: 1.437 local terms energy: -81.332343 where: bonds (distance) C4'-P energy: -13.179 bonds (distance) P-C4' energy: -14.281 flat angles C4'-P-C4' energy: -16.616 flat angles P-C4'-P energy: -12.787 tors. eta vs tors. theta energy: -24.470 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: 6 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -279.883675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.883675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.978310 (E_RNA) where: Base-Base interactions energy: -201.546 where: short stacking energy: -85.232 Base-Backbone interact. energy: -0.005 local terms energy: -78.427314 where: bonds (distance) C4'-P energy: -12.304 bonds (distance) P-C4' energy: -18.228 flat angles C4'-P-C4' energy: -17.811 flat angles P-C4'-P energy: -6.568 tors. eta vs tors. theta energy: -23.516 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: 9 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -286.153421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.153421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.380479 (E_RNA) where: Base-Base interactions energy: -201.325 where: short stacking energy: -87.332 Base-Backbone interact. energy: 1.393 local terms energy: -86.449069 where: bonds (distance) C4'-P energy: -15.195 bonds (distance) P-C4' energy: -14.593 flat angles C4'-P-C4' energy: -15.529 flat angles P-C4'-P energy: -13.934 tors. eta vs tors. theta energy: -27.198 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: 2 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -276.857788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.857788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.879890 (E_RNA) where: Base-Base interactions energy: -192.033 where: short stacking energy: -82.067 Base-Backbone interact. energy: 0.145 local terms energy: -84.991951 where: bonds (distance) C4'-P energy: -14.660 bonds (distance) P-C4' energy: -12.984 flat angles C4'-P-C4' energy: -17.126 flat angles P-C4'-P energy: -11.862 tors. eta vs tors. theta energy: -28.360 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: 9, replica: 1 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -251.983502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.983502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.558879 (E_RNA) where: Base-Base interactions energy: -177.716 where: short stacking energy: -77.187 Base-Backbone interact. energy: -0.017 local terms energy: -74.825273 where: bonds (distance) C4'-P energy: -18.436 bonds (distance) P-C4' energy: -11.727 flat angles C4'-P-C4' energy: -13.053 flat angles P-C4'-P energy: -10.454 tors. eta vs tors. theta energy: -21.155 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -223.077212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.077212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.631663 (E_RNA) where: Base-Base interactions energy: -150.363 where: short stacking energy: -61.602 Base-Backbone interact. energy: -0.146 local terms energy: -77.123307 where: bonds (distance) C4'-P energy: -13.661 bonds (distance) P-C4' energy: -15.217 flat angles C4'-P-C4' energy: -15.388 flat angles P-C4'-P energy: -13.251 tors. eta vs tors. theta energy: -19.608 Dist. restrs. and SS energy: 4.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -298.038746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.038746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.440565 (E_RNA) where: Base-Base interactions energy: -201.025 where: short stacking energy: -88.754 Base-Backbone interact. energy: -0.101 local terms energy: -97.314746 where: bonds (distance) C4'-P energy: -18.478 bonds (distance) P-C4' energy: -18.998 flat angles C4'-P-C4' energy: -20.538 flat angles P-C4'-P energy: -10.487 tors. eta vs tors. theta energy: -28.814 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: 5 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -292.299951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.299951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.402277 (E_RNA) where: Base-Base interactions energy: -205.308 where: short stacking energy: -86.178 Base-Backbone interact. energy: -0.001 local terms energy: -87.092506 where: bonds (distance) C4'-P energy: -16.597 bonds (distance) P-C4' energy: -14.854 flat angles C4'-P-C4' energy: -20.981 flat angles P-C4'-P energy: -8.472 tors. eta vs tors. theta energy: -26.189 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: 7 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -290.716570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.716570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.822728 (E_RNA) where: Base-Base interactions energy: -204.478 where: short stacking energy: -86.876 Base-Backbone interact. energy: -0.101 local terms energy: -86.243451 where: bonds (distance) C4'-P energy: -7.838 bonds (distance) P-C4' energy: -19.550 flat angles C4'-P-C4' energy: -19.505 flat angles P-C4'-P energy: -11.797 tors. eta vs tors. theta energy: -27.554 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: 10 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -289.008959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.008959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.101443 (E_RNA) where: Base-Base interactions energy: -199.980 where: short stacking energy: -87.068 Base-Backbone interact. energy: -0.000 local terms energy: -89.120675 where: bonds (distance) C4'-P energy: -14.834 bonds (distance) P-C4' energy: -15.981 flat angles C4'-P-C4' energy: -18.462 flat angles P-C4'-P energy: -15.001 tors. eta vs tors. theta energy: -24.842 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -286.080205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.080205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.123995 (E_RNA) where: Base-Base interactions energy: -193.998 where: short stacking energy: -83.240 Base-Backbone interact. energy: -0.007 local terms energy: -92.118754 where: bonds (distance) C4'-P energy: -17.787 bonds (distance) P-C4' energy: -18.533 flat angles C4'-P-C4' energy: -19.681 flat angles P-C4'-P energy: -10.932 tors. eta vs tors. theta energy: -25.186 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: 6 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -280.512662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.512662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.603750 (E_RNA) where: Base-Base interactions energy: -193.544 where: short stacking energy: -75.027 Base-Backbone interact. energy: -0.002 local terms energy: -87.057611 where: bonds (distance) C4'-P energy: -18.991 bonds (distance) P-C4' energy: -17.226 flat angles C4'-P-C4' energy: -16.904 flat angles P-C4'-P energy: -9.166 tors. eta vs tors. theta energy: -24.771 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -273.458377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.458377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.744105 (E_RNA) where: Base-Base interactions energy: -200.842 where: short stacking energy: -89.168 Base-Backbone interact. energy: -0.039 local terms energy: -72.862677 where: bonds (distance) C4'-P energy: -9.995 bonds (distance) P-C4' energy: -15.204 flat angles C4'-P-C4' energy: -18.015 flat angles P-C4'-P energy: -1.377 tors. eta vs tors. theta energy: -28.272 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -273.431271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.431271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.975154 (E_RNA) where: Base-Base interactions energy: -188.314 where: short stacking energy: -80.322 Base-Backbone interact. energy: -0.002 local terms energy: -85.658701 where: bonds (distance) C4'-P energy: -15.803 bonds (distance) P-C4' energy: -14.445 flat angles C4'-P-C4' energy: -19.903 flat angles P-C4'-P energy: -11.416 tors. eta vs tors. theta energy: -24.092 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -265.120993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.120993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.587276 (E_RNA) where: Base-Base interactions energy: -182.894 where: short stacking energy: -73.383 Base-Backbone interact. energy: -0.091 local terms energy: -82.601710 where: bonds (distance) C4'-P energy: -11.656 bonds (distance) P-C4' energy: -16.729 flat angles C4'-P-C4' energy: -16.157 flat angles P-C4'-P energy: -14.325 tors. eta vs tors. theta energy: -23.734 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -268.477417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.477417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.499288 (E_RNA) where: Base-Base interactions energy: -194.832 where: short stacking energy: -82.166 Base-Backbone interact. energy: -0.635 local terms energy: -73.032067 where: bonds (distance) C4'-P energy: -11.957 bonds (distance) P-C4' energy: -15.570 flat angles C4'-P-C4' energy: -16.170 flat angles P-C4'-P energy: -2.857 tors. eta vs tors. theta energy: -26.478 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: 1, replica: 5 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -304.066762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.066762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.085977 (E_RNA) where: Base-Base interactions energy: -207.721 where: short stacking energy: -89.235 Base-Backbone interact. energy: -0.083 local terms energy: -96.281964 where: bonds (distance) C4'-P energy: -20.038 bonds (distance) P-C4' energy: -18.232 flat angles C4'-P-C4' energy: -17.656 flat angles P-C4'-P energy: -14.107 tors. eta vs tors. theta energy: -26.249 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -296.469750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.469750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.603225 (E_RNA) where: Base-Base interactions energy: -207.990 where: short stacking energy: -88.360 Base-Backbone interact. energy: -0.213 local terms energy: -88.399663 where: bonds (distance) C4'-P energy: -15.949 bonds (distance) P-C4' energy: -14.765 flat angles C4'-P-C4' energy: -17.950 flat angles P-C4'-P energy: -10.181 tors. eta vs tors. theta energy: -29.554 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -295.022419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.022419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.237903 (E_RNA) where: Base-Base interactions energy: -201.048 where: short stacking energy: -84.962 Base-Backbone interact. energy: -0.002 local terms energy: -94.187841 where: bonds (distance) C4'-P energy: -20.192 bonds (distance) P-C4' energy: -15.024 flat angles C4'-P-C4' energy: -19.312 flat angles P-C4'-P energy: -12.105 tors. eta vs tors. theta energy: -27.555 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: 4, replica: 7 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -286.341337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.341337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.419299 (E_RNA) where: Base-Base interactions energy: -193.406 where: short stacking energy: -84.143 Base-Backbone interact. energy: -0.003 local terms energy: -93.011144 where: bonds (distance) C4'-P energy: -15.073 bonds (distance) P-C4' energy: -19.038 flat angles C4'-P-C4' energy: -19.222 flat angles P-C4'-P energy: -13.569 tors. eta vs tors. theta energy: -26.109 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: 5, replica: 6 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -285.579935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.579935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.799723 (E_RNA) where: Base-Base interactions energy: -196.120 where: short stacking energy: -83.311 Base-Backbone interact. energy: -0.001 local terms energy: -89.678816 where: bonds (distance) C4'-P energy: -18.080 bonds (distance) P-C4' energy: -17.018 flat angles C4'-P-C4' energy: -19.871 flat angles P-C4'-P energy: -11.504 tors. eta vs tors. theta energy: -23.206 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: 458 Temperature: 1.150000 Total energy: -283.192248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.192248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.250484 (E_RNA) where: Base-Base interactions energy: -192.868 where: short stacking energy: -81.332 Base-Backbone interact. energy: -0.012 local terms energy: -90.371396 where: bonds (distance) C4'-P energy: -18.361 bonds (distance) P-C4' energy: -18.809 flat angles C4'-P-C4' energy: -18.205 flat angles P-C4'-P energy: -9.202 tors. eta vs tors. theta energy: -25.794 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: 7, replica: 1 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -276.791941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.791941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.896248 (E_RNA) where: Base-Base interactions energy: -189.540 where: short stacking energy: -80.619 Base-Backbone interact. energy: -0.080 local terms energy: -87.277000 where: bonds (distance) C4'-P energy: -14.971 bonds (distance) P-C4' energy: -16.350 flat angles C4'-P-C4' energy: -20.959 flat angles P-C4'-P energy: -10.798 tors. eta vs tors. theta energy: -24.198 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -281.798428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.798428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.191089 (E_RNA) where: Base-Base interactions energy: -193.623 where: short stacking energy: -84.927 Base-Backbone interact. energy: -0.002 local terms energy: -88.566370 where: bonds (distance) C4'-P energy: -13.190 bonds (distance) P-C4' energy: -19.570 flat angles C4'-P-C4' energy: -16.730 flat angles P-C4'-P energy: -13.339 tors. eta vs tors. theta energy: -25.737 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -282.343959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.343959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.439355 (E_RNA) where: Base-Base interactions energy: -193.359 where: short stacking energy: -82.662 Base-Backbone interact. energy: -0.002 local terms energy: -89.078562 where: bonds (distance) C4'-P energy: -13.120 bonds (distance) P-C4' energy: -21.587 flat angles C4'-P-C4' energy: -18.974 flat angles P-C4'-P energy: -9.972 tors. eta vs tors. theta energy: -25.426 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: 10, replica: 2 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -264.865946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.865946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.506404 (E_RNA) where: Base-Base interactions energy: -186.071 where: short stacking energy: -78.120 Base-Backbone interact. energy: -0.064 local terms energy: -79.370712 where: bonds (distance) C4'-P energy: -18.479 bonds (distance) P-C4' energy: -7.848 flat angles C4'-P-C4' energy: -16.592 flat angles P-C4'-P energy: -12.079 tors. eta vs tors. theta energy: -24.372 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: 5 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -303.193833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.193833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.345665 (E_RNA) where: Base-Base interactions energy: -209.660 where: short stacking energy: -91.194 Base-Backbone interact. energy: -0.122 local terms energy: -93.563075 where: bonds (distance) C4'-P energy: -16.131 bonds (distance) P-C4' energy: -16.454 flat angles C4'-P-C4' energy: -19.362 flat angles P-C4'-P energy: -12.977 tors. eta vs tors. theta energy: -28.640 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -298.910487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.910487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.016067 (E_RNA) where: Base-Base interactions energy: -200.847 where: short stacking energy: -87.191 Base-Backbone interact. energy: -0.006 local terms energy: -98.162548 where: bonds (distance) C4'-P energy: -19.364 bonds (distance) P-C4' energy: -18.654 flat angles C4'-P-C4' energy: -19.098 flat angles P-C4'-P energy: -14.940 tors. eta vs tors. theta energy: -26.107 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -300.394367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.394367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.451840 (E_RNA) where: Base-Base interactions energy: -198.165 where: short stacking energy: -86.893 Base-Backbone interact. energy: -0.102 local terms energy: -102.184558 where: bonds (distance) C4'-P energy: -20.771 bonds (distance) P-C4' energy: -20.753 flat angles C4'-P-C4' energy: -18.665 flat angles P-C4'-P energy: -13.753 tors. eta vs tors. theta energy: -28.244 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: 7 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -292.739540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.739540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.886902 (E_RNA) where: Base-Base interactions energy: -196.767 where: short stacking energy: -82.032 Base-Backbone interact. energy: -0.018 local terms energy: -96.101469 where: bonds (distance) C4'-P energy: -15.344 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -21.384 flat angles P-C4'-P energy: -13.972 tors. eta vs tors. theta energy: -25.713 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: 459 Temperature: 1.100000 Total energy: -278.532319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.532319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.646184 (E_RNA) where: Base-Base interactions energy: -196.141 where: short stacking energy: -81.881 Base-Backbone interact. energy: -0.018 local terms energy: -82.487990 where: bonds (distance) C4'-P energy: -16.270 bonds (distance) P-C4' energy: -12.157 flat angles C4'-P-C4' energy: -19.650 flat angles P-C4'-P energy: -10.834 tors. eta vs tors. theta energy: -23.576 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -285.552685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.552685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.029110 (E_RNA) where: Base-Base interactions energy: -196.322 where: short stacking energy: -89.411 Base-Backbone interact. energy: -0.210 local terms energy: -89.496656 where: bonds (distance) C4'-P energy: -14.392 bonds (distance) P-C4' energy: -17.861 flat angles C4'-P-C4' energy: -18.603 flat angles P-C4'-P energy: -11.380 tors. eta vs tors. theta energy: -27.261 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -284.096562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.096562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.480273 (E_RNA) where: Base-Base interactions energy: -196.204 where: short stacking energy: -86.018 Base-Backbone interact. energy: -0.123 local terms energy: -88.153294 where: bonds (distance) C4'-P energy: -15.923 bonds (distance) P-C4' energy: -19.295 flat angles C4'-P-C4' energy: -19.572 flat angles P-C4'-P energy: -7.384 tors. eta vs tors. theta energy: -25.978 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -270.712784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.712784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.334563 (E_RNA) where: Base-Base interactions energy: -182.667 where: short stacking energy: -79.936 Base-Backbone interact. energy: 1.065 local terms energy: -89.732480 where: bonds (distance) C4'-P energy: -16.975 bonds (distance) P-C4' energy: -16.619 flat angles C4'-P-C4' energy: -18.260 flat angles P-C4'-P energy: -10.099 tors. eta vs tors. theta energy: -27.780 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -267.668192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.668192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.935214 (E_RNA) where: Base-Base interactions energy: -179.711 where: short stacking energy: -79.789 Base-Backbone interact. energy: -0.627 local terms energy: -87.596752 where: bonds (distance) C4'-P energy: -15.493 bonds (distance) P-C4' energy: -18.395 flat angles C4'-P-C4' energy: -15.455 flat angles P-C4'-P energy: -11.127 tors. eta vs tors. theta energy: -27.127 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: 10, replica: 2 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -265.328002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.328002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.085503 (E_RNA) where: Base-Base interactions energy: -187.796 where: short stacking energy: -83.158 Base-Backbone interact. energy: -0.061 local terms energy: -78.228075 where: bonds (distance) C4'-P energy: -12.354 bonds (distance) P-C4' energy: -17.600 flat angles C4'-P-C4' energy: -13.995 flat angles P-C4'-P energy: -7.989 tors. eta vs tors. theta energy: -26.290 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: 460 Temperature: 0.900000 Total energy: -301.065718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.065718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.167066 (E_RNA) where: Base-Base interactions energy: -205.910 where: short stacking energy: -89.591 Base-Backbone interact. energy: -0.016 local terms energy: -95.240915 where: bonds (distance) C4'-P energy: -18.797 bonds (distance) P-C4' energy: -19.259 flat angles C4'-P-C4' energy: -20.911 flat angles P-C4'-P energy: -11.784 tors. eta vs tors. theta energy: -24.490 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: 460 Temperature: 0.950000 Total energy: -307.386959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.386959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.551823 (E_RNA) where: Base-Base interactions energy: -212.083 where: short stacking energy: -89.876 Base-Backbone interact. energy: -0.005 local terms energy: -95.463405 where: bonds (distance) C4'-P energy: -16.519 bonds (distance) P-C4' energy: -16.682 flat angles C4'-P-C4' energy: -20.217 flat angles P-C4'-P energy: -12.848 tors. eta vs tors. theta energy: -29.197 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -297.069599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.069599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.114746 (E_RNA) where: Base-Base interactions energy: -204.713 where: short stacking energy: -84.946 Base-Backbone interact. energy: -0.470 local terms energy: -91.931592 where: bonds (distance) C4'-P energy: -15.639 bonds (distance) P-C4' energy: -14.821 flat angles C4'-P-C4' energy: -20.627 flat angles P-C4'-P energy: -14.212 tors. eta vs tors. theta energy: -26.633 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -292.123095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.123095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.208067 (E_RNA) where: Base-Base interactions energy: -201.009 where: short stacking energy: -88.629 Base-Backbone interact. energy: -0.003 local terms energy: -91.196582 where: bonds (distance) C4'-P energy: -14.496 bonds (distance) P-C4' energy: -19.393 flat angles C4'-P-C4' energy: -16.454 flat angles P-C4'-P energy: -13.146 tors. eta vs tors. theta energy: -27.707 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: 1 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -288.845685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.845685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.943576 (E_RNA) where: Base-Base interactions energy: -198.558 where: short stacking energy: -86.125 Base-Backbone interact. energy: -0.022 local terms energy: -90.363372 where: bonds (distance) C4'-P energy: -14.151 bonds (distance) P-C4' energy: -17.262 flat angles C4'-P-C4' energy: -20.275 flat angles P-C4'-P energy: -12.670 tors. eta vs tors. theta energy: -26.005 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: 6 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -287.662989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.662989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.818600 (E_RNA) where: Base-Base interactions energy: -198.702 where: short stacking energy: -81.062 Base-Backbone interact. energy: -0.000 local terms energy: -89.116030 where: bonds (distance) C4'-P energy: -14.631 bonds (distance) P-C4' energy: -14.975 flat angles C4'-P-C4' energy: -21.192 flat angles P-C4'-P energy: -10.987 tors. eta vs tors. theta energy: -27.330 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: 7, replica: 4 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -275.979397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.979397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.137257 (E_RNA) where: Base-Base interactions energy: -191.573 where: short stacking energy: -80.514 Base-Backbone interact. energy: -1.405 local terms energy: -83.159447 where: bonds (distance) C4'-P energy: -9.891 bonds (distance) P-C4' energy: -13.558 flat angles C4'-P-C4' energy: -19.775 flat angles P-C4'-P energy: -14.013 tors. eta vs tors. theta energy: -25.922 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: 3 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -277.574291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.574291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.219410 (E_RNA) where: Base-Base interactions energy: -189.413 where: short stacking energy: -80.976 Base-Backbone interact. energy: -0.784 local terms energy: -88.022658 where: bonds (distance) C4'-P energy: -16.494 bonds (distance) P-C4' energy: -14.223 flat angles C4'-P-C4' energy: -15.953 flat angles P-C4'-P energy: -13.789 tors. eta vs tors. theta energy: -27.564 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: 2 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -262.300880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.300880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.192365 (E_RNA) where: Base-Base interactions energy: -174.183 where: short stacking energy: -75.762 Base-Backbone interact. energy: -0.122 local terms energy: -88.887591 where: bonds (distance) C4'-P energy: -17.028 bonds (distance) P-C4' energy: -17.548 flat angles C4'-P-C4' energy: -18.119 flat angles P-C4'-P energy: -9.183 tors. eta vs tors. theta energy: -27.009 Dist. restrs. and SS energy: 0.891 (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: 9 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -269.307995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.307995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.613859 (E_RNA) where: Base-Base interactions energy: -191.351 where: short stacking energy: -81.460 Base-Backbone interact. energy: -0.221 local terms energy: -78.041522 where: bonds (distance) C4'-P energy: -15.575 bonds (distance) P-C4' energy: -10.343 flat angles C4'-P-C4' energy: -18.464 flat angles P-C4'-P energy: -8.116 tors. eta vs tors. theta energy: -25.543 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -304.557179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.557179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.578035 (E_RNA) where: Base-Base interactions energy: -211.597 where: short stacking energy: -93.505 Base-Backbone interact. energy: -0.010 local terms energy: -92.971913 where: bonds (distance) C4'-P energy: -18.511 bonds (distance) P-C4' energy: -15.039 flat angles C4'-P-C4' energy: -20.302 flat angles P-C4'-P energy: -12.538 tors. eta vs tors. theta energy: -26.582 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -303.401571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.401571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.415404 (E_RNA) where: Base-Base interactions energy: -208.794 where: short stacking energy: -89.053 Base-Backbone interact. energy: -0.150 local terms energy: -94.471480 where: bonds (distance) C4'-P energy: -19.578 bonds (distance) P-C4' energy: -14.231 flat angles C4'-P-C4' energy: -19.665 flat angles P-C4'-P energy: -13.831 tors. eta vs tors. theta energy: -27.167 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -295.211419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.211419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.241408 (E_RNA) where: Base-Base interactions energy: -202.353 where: short stacking energy: -84.969 Base-Backbone interact. energy: -0.003 local terms energy: -92.885888 where: bonds (distance) C4'-P energy: -18.390 bonds (distance) P-C4' energy: -17.847 flat angles C4'-P-C4' energy: -17.782 flat angles P-C4'-P energy: -9.521 tors. eta vs tors. theta energy: -29.346 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -290.477600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.477600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.670675 (E_RNA) where: Base-Base interactions energy: -201.107 where: short stacking energy: -87.556 Base-Backbone interact. energy: -0.132 local terms energy: -89.431023 where: bonds (distance) C4'-P energy: -16.291 bonds (distance) P-C4' energy: -16.303 flat angles C4'-P-C4' energy: -15.209 flat angles P-C4'-P energy: -14.677 tors. eta vs tors. theta energy: -26.951 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -286.765251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.765251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.011351 (E_RNA) where: Base-Base interactions energy: -201.838 where: short stacking energy: -88.052 Base-Backbone interact. energy: -0.291 local terms energy: -84.882251 where: bonds (distance) C4'-P energy: -10.769 bonds (distance) P-C4' energy: -19.442 flat angles C4'-P-C4' energy: -20.135 flat angles P-C4'-P energy: -9.377 tors. eta vs tors. theta energy: -25.159 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -282.511823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.511823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.631594 (E_RNA) where: Base-Base interactions energy: -196.990 where: short stacking energy: -79.332 Base-Backbone interact. energy: -0.603 local terms energy: -85.038864 where: bonds (distance) C4'-P energy: -13.369 bonds (distance) P-C4' energy: -15.202 flat angles C4'-P-C4' energy: -19.016 flat angles P-C4'-P energy: -8.287 tors. eta vs tors. theta energy: -29.165 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -280.858171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.858171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.200541 (E_RNA) where: Base-Base interactions energy: -192.688 where: short stacking energy: -80.893 Base-Backbone interact. energy: -0.181 local terms energy: -88.331456 where: bonds (distance) C4'-P energy: -16.154 bonds (distance) P-C4' energy: -17.080 flat angles C4'-P-C4' energy: -17.724 flat angles P-C4'-P energy: -10.827 tors. eta vs tors. theta energy: -26.547 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: 2 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -273.426331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.426331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.587471 (E_RNA) where: Base-Base interactions energy: -193.991 where: short stacking energy: -85.517 Base-Backbone interact. energy: -0.009 local terms energy: -79.587346 where: bonds (distance) C4'-P energy: -18.370 bonds (distance) P-C4' energy: -9.317 flat angles C4'-P-C4' energy: -14.625 flat angles P-C4'-P energy: -11.471 tors. eta vs tors. theta energy: -25.804 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -269.645921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.645921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.835291 (E_RNA) where: Base-Base interactions energy: -180.776 where: short stacking energy: -79.081 Base-Backbone interact. energy: 0.057 local terms energy: -89.115875 where: bonds (distance) C4'-P energy: -10.359 bonds (distance) P-C4' energy: -21.747 flat angles C4'-P-C4' energy: -19.478 flat angles P-C4'-P energy: -13.219 tors. eta vs tors. theta energy: -24.314 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: 9 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -262.263926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.263926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.712066 (E_RNA) where: Base-Base interactions energy: -185.175 where: short stacking energy: -79.144 Base-Backbone interact. energy: -0.123 local terms energy: -77.414607 where: bonds (distance) C4'-P energy: -8.824 bonds (distance) P-C4' energy: -19.167 flat angles C4'-P-C4' energy: -18.366 flat angles P-C4'-P energy: -7.982 tors. eta vs tors. theta energy: -23.076 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -303.277564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.277564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.409966 (E_RNA) where: Base-Base interactions energy: -205.832 where: short stacking energy: -81.245 Base-Backbone interact. energy: -0.021 local terms energy: -97.556633 where: bonds (distance) C4'-P energy: -20.262 bonds (distance) P-C4' energy: -18.748 flat angles C4'-P-C4' energy: -20.383 flat angles P-C4'-P energy: -12.376 tors. eta vs tors. theta energy: -25.787 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -303.354800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.354800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.534729 (E_RNA) where: Base-Base interactions energy: -205.515 where: short stacking energy: -90.213 Base-Backbone interact. energy: -0.014 local terms energy: -98.005491 where: bonds (distance) C4'-P energy: -18.117 bonds (distance) P-C4' energy: -19.327 flat angles C4'-P-C4' energy: -18.029 flat angles P-C4'-P energy: -14.471 tors. eta vs tors. theta energy: -28.061 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -297.282981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.282981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.449121 (E_RNA) where: Base-Base interactions energy: -200.594 where: short stacking energy: -86.125 Base-Backbone interact. energy: -0.827 local terms energy: -96.027316 where: bonds (distance) C4'-P energy: -19.595 bonds (distance) P-C4' energy: -16.939 flat angles C4'-P-C4' energy: -20.175 flat angles P-C4'-P energy: -12.537 tors. eta vs tors. theta energy: -26.782 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -288.074127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.074127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.210828 (E_RNA) where: Base-Base interactions energy: -194.054 where: short stacking energy: -78.468 Base-Backbone interact. energy: -0.000 local terms energy: -94.156180 where: bonds (distance) C4'-P energy: -19.414 bonds (distance) P-C4' energy: -18.013 flat angles C4'-P-C4' energy: -17.141 flat angles P-C4'-P energy: -14.647 tors. eta vs tors. theta energy: -24.942 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -280.198085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.198085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.266123 (E_RNA) where: Base-Base interactions energy: -199.534 where: short stacking energy: -84.513 Base-Backbone interact. energy: 1.677 local terms energy: -82.408784 where: bonds (distance) C4'-P energy: -14.817 bonds (distance) P-C4' energy: -20.275 flat angles C4'-P-C4' energy: -13.209 flat angles P-C4'-P energy: -10.255 tors. eta vs tors. theta energy: -23.852 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -284.549366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.549366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.667897 (E_RNA) where: Base-Base interactions energy: -200.713 where: short stacking energy: -84.276 Base-Backbone interact. energy: -0.724 local terms energy: -83.230400 where: bonds (distance) C4'-P energy: -11.229 bonds (distance) P-C4' energy: -13.641 flat angles C4'-P-C4' energy: -19.046 flat angles P-C4'-P energy: -13.904 tors. eta vs tors. theta energy: -25.410 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -272.644607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.644607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.711391 (E_RNA) where: Base-Base interactions energy: -193.352 where: short stacking energy: -79.217 Base-Backbone interact. energy: -0.004 local terms energy: -79.355910 where: bonds (distance) C4'-P energy: -14.635 bonds (distance) P-C4' energy: -15.835 flat angles C4'-P-C4' energy: -15.300 flat angles P-C4'-P energy: -10.506 tors. eta vs tors. theta energy: -23.080 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -274.187672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.187672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.381092 (E_RNA) where: Base-Base interactions energy: -182.284 where: short stacking energy: -72.589 Base-Backbone interact. energy: -0.017 local terms energy: -92.080499 where: bonds (distance) C4'-P energy: -19.257 bonds (distance) P-C4' energy: -17.355 flat angles C4'-P-C4' energy: -14.855 flat angles P-C4'-P energy: -16.340 tors. eta vs tors. theta energy: -24.275 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -267.216221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.216221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.843002 (E_RNA) where: Base-Base interactions energy: -191.869 where: short stacking energy: -79.045 Base-Backbone interact. energy: -0.039 local terms energy: -75.935116 where: bonds (distance) C4'-P energy: -15.219 bonds (distance) P-C4' energy: -11.134 flat angles C4'-P-C4' energy: -16.797 flat angles P-C4'-P energy: -7.105 tors. eta vs tors. theta energy: -25.680 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: 9 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -263.457738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.457738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.541414 (E_RNA) where: Base-Base interactions energy: -192.861 where: short stacking energy: -74.477 Base-Backbone interact. energy: -0.009 local terms energy: -70.671162 where: bonds (distance) C4'-P energy: -12.996 bonds (distance) P-C4' energy: -18.262 flat angles C4'-P-C4' energy: -10.328 flat angles P-C4'-P energy: -9.368 tors. eta vs tors. theta energy: -19.716 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: 1, replica: 10 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -301.660858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.660858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.877176 (E_RNA) where: Base-Base interactions energy: -208.442 where: short stacking energy: -90.971 Base-Backbone interact. energy: -0.589 local terms energy: -92.846349 where: bonds (distance) C4'-P energy: -16.110 bonds (distance) P-C4' energy: -19.999 flat angles C4'-P-C4' energy: -17.874 flat angles P-C4'-P energy: -12.107 tors. eta vs tors. theta energy: -26.756 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: 463 Temperature: 0.950000 Total energy: -296.784346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.784346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.861638 (E_RNA) where: Base-Base interactions energy: -197.699 where: short stacking energy: -85.273 Base-Backbone interact. energy: -0.377 local terms energy: -98.786516 where: bonds (distance) C4'-P energy: -17.435 bonds (distance) P-C4' energy: -17.741 flat angles C4'-P-C4' energy: -19.764 flat angles P-C4'-P energy: -16.117 tors. eta vs tors. theta energy: -27.729 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -305.134677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.134677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.211177 (E_RNA) where: Base-Base interactions energy: -207.387 where: short stacking energy: -91.048 Base-Backbone interact. energy: -0.000 local terms energy: -97.823991 where: bonds (distance) C4'-P energy: -15.902 bonds (distance) P-C4' energy: -22.230 flat angles C4'-P-C4' energy: -20.571 flat angles P-C4'-P energy: -12.767 tors. eta vs tors. theta energy: -26.354 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -290.638435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.638435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.838462 (E_RNA) where: Base-Base interactions energy: -198.854 where: short stacking energy: -85.910 Base-Backbone interact. energy: 1.064 local terms energy: -93.047932 where: bonds (distance) C4'-P energy: -18.498 bonds (distance) P-C4' energy: -17.175 flat angles C4'-P-C4' energy: -17.759 flat angles P-C4'-P energy: -15.427 tors. eta vs tors. theta energy: -24.189 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -290.192446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.192446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.281982 (E_RNA) where: Base-Base interactions energy: -203.942 where: short stacking energy: -87.541 Base-Backbone interact. energy: -0.390 local terms energy: -85.950132 where: bonds (distance) C4'-P energy: -14.151 bonds (distance) P-C4' energy: -16.399 flat angles C4'-P-C4' energy: -19.029 flat angles P-C4'-P energy: -8.892 tors. eta vs tors. theta energy: -27.479 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -278.362430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.362430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.693707 (E_RNA) where: Base-Base interactions energy: -192.064 where: short stacking energy: -84.653 Base-Backbone interact. energy: -0.465 local terms energy: -86.164241 where: bonds (distance) C4'-P energy: -16.577 bonds (distance) P-C4' energy: -15.278 flat angles C4'-P-C4' energy: -16.894 flat angles P-C4'-P energy: -11.647 tors. eta vs tors. theta energy: -25.769 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: 8 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -283.752339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.752339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.284493 (E_RNA) where: Base-Base interactions energy: -195.578 where: short stacking energy: -85.428 Base-Backbone interact. energy: -0.086 local terms energy: -88.621059 where: bonds (distance) C4'-P energy: -14.413 bonds (distance) P-C4' energy: -16.997 flat angles C4'-P-C4' energy: -18.041 flat angles P-C4'-P energy: -12.553 tors. eta vs tors. theta energy: -26.617 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -272.222766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.222766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.496308 (E_RNA) where: Base-Base interactions energy: -193.909 where: short stacking energy: -82.454 Base-Backbone interact. energy: -0.001 local terms energy: -78.586112 where: bonds (distance) C4'-P energy: -17.922 bonds (distance) P-C4' energy: -10.407 flat angles C4'-P-C4' energy: -17.632 flat angles P-C4'-P energy: -7.743 tors. eta vs tors. theta energy: -24.882 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -270.509879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.509879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.801037 (E_RNA) where: Base-Base interactions energy: -194.405 where: short stacking energy: -86.446 Base-Backbone interact. energy: -0.000 local terms energy: -76.396101 where: bonds (distance) C4'-P energy: -16.992 bonds (distance) P-C4' energy: -9.167 flat angles C4'-P-C4' energy: -16.116 flat angles P-C4'-P energy: -9.175 tors. eta vs tors. theta energy: -24.946 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: 9 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -245.846431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.846431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.219770 (E_RNA) where: Base-Base interactions energy: -164.266 where: short stacking energy: -66.122 Base-Backbone interact. energy: -0.003 local terms energy: -81.950464 where: bonds (distance) C4'-P energy: -12.861 bonds (distance) P-C4' energy: -19.678 flat angles C4'-P-C4' energy: -13.458 flat angles P-C4'-P energy: -12.099 tors. eta vs tors. theta energy: -23.854 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: 1, replica: 1 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -298.607303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.607303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.818018 (E_RNA) where: Base-Base interactions energy: -201.476 where: short stacking energy: -86.191 Base-Backbone interact. energy: -0.419 local terms energy: -96.923041 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -20.229 flat angles C4'-P-C4' energy: -19.466 flat angles P-C4'-P energy: -8.518 tors. eta vs tors. theta energy: -27.998 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -301.206777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.206777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.329786 (E_RNA) where: Base-Base interactions energy: -200.652 where: short stacking energy: -82.965 Base-Backbone interact. energy: -0.272 local terms energy: -100.405732 where: bonds (distance) C4'-P energy: -20.066 bonds (distance) P-C4' energy: -19.040 flat angles C4'-P-C4' energy: -19.663 flat angles P-C4'-P energy: -14.526 tors. eta vs tors. theta energy: -27.111 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: 4 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -290.601933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.601933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.686259 (E_RNA) where: Base-Base interactions energy: -203.296 where: short stacking energy: -86.266 Base-Backbone interact. energy: 1.441 local terms energy: -88.830742 where: bonds (distance) C4'-P energy: -18.131 bonds (distance) P-C4' energy: -20.778 flat angles C4'-P-C4' energy: -19.499 flat angles P-C4'-P energy: -8.572 tors. eta vs tors. theta energy: -21.850 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -291.610535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.610535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.026012 (E_RNA) where: Base-Base interactions energy: -203.612 where: short stacking energy: -91.001 Base-Backbone interact. energy: -0.094 local terms energy: -88.320500 where: bonds (distance) C4'-P energy: -13.357 bonds (distance) P-C4' energy: -19.217 flat angles C4'-P-C4' energy: -19.845 flat angles P-C4'-P energy: -10.630 tors. eta vs tors. theta energy: -25.271 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: 6 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -286.410588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.410588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.678024 (E_RNA) where: Base-Base interactions energy: -197.163 where: short stacking energy: -81.214 Base-Backbone interact. energy: -0.049 local terms energy: -89.465995 where: bonds (distance) C4'-P energy: -19.145 bonds (distance) P-C4' energy: -13.484 flat angles C4'-P-C4' energy: -22.170 flat angles P-C4'-P energy: -12.088 tors. eta vs tors. theta energy: -22.580 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -284.471396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.471396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.782568 (E_RNA) where: Base-Base interactions energy: -192.238 where: short stacking energy: -83.229 Base-Backbone interact. energy: -0.000 local terms energy: -92.543665 where: bonds (distance) C4'-P energy: -18.975 bonds (distance) P-C4' energy: -16.505 flat angles C4'-P-C4' energy: -19.810 flat angles P-C4'-P energy: -10.604 tors. eta vs tors. theta energy: -26.650 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: 8 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -283.754247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.754247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.057164 (E_RNA) where: Base-Base interactions energy: -193.021 where: short stacking energy: -84.712 Base-Backbone interact. energy: -0.012 local terms energy: -91.024676 where: bonds (distance) C4'-P energy: -18.106 bonds (distance) P-C4' energy: -19.510 flat angles C4'-P-C4' energy: -17.338 flat angles P-C4'-P energy: -10.028 tors. eta vs tors. theta energy: -26.042 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: 3 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -271.467145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.467145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.575945 (E_RNA) where: Base-Base interactions energy: -186.308 where: short stacking energy: -78.369 Base-Backbone interact. energy: -0.010 local terms energy: -85.257744 where: bonds (distance) C4'-P energy: -15.617 bonds (distance) P-C4' energy: -14.725 flat angles C4'-P-C4' energy: -17.707 flat angles P-C4'-P energy: -11.166 tors. eta vs tors. theta energy: -26.044 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: 9 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -275.928073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.928073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.456158 (E_RNA) where: Base-Base interactions energy: -192.462 where: short stacking energy: -82.609 Base-Backbone interact. energy: -0.100 local terms energy: -83.893903 where: bonds (distance) C4'-P energy: -9.481 bonds (distance) P-C4' energy: -17.117 flat angles C4'-P-C4' energy: -18.140 flat angles P-C4'-P energy: -11.290 tors. eta vs tors. theta energy: -27.866 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -268.459311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.459311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.623267 (E_RNA) where: Base-Base interactions energy: -181.037 where: short stacking energy: -75.279 Base-Backbone interact. energy: -0.544 local terms energy: -87.042331 where: bonds (distance) C4'-P energy: -15.576 bonds (distance) P-C4' energy: -16.836 flat angles C4'-P-C4' energy: -17.974 flat angles P-C4'-P energy: -10.045 tors. eta vs tors. theta energy: -26.612 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: 1, replica: 1 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -298.035323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.035323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.170972 (E_RNA) where: Base-Base interactions energy: -208.619 where: short stacking energy: -94.309 Base-Backbone interact. energy: -0.033 local terms energy: -89.518971 where: bonds (distance) C4'-P energy: -13.022 bonds (distance) P-C4' energy: -18.854 flat angles C4'-P-C4' energy: -21.717 flat angles P-C4'-P energy: -8.927 tors. eta vs tors. theta energy: -26.998 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -305.385586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.385586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.464556 (E_RNA) where: Base-Base interactions energy: -211.693 where: short stacking energy: -90.489 Base-Backbone interact. energy: -0.090 local terms energy: -93.681126 where: bonds (distance) C4'-P energy: -11.908 bonds (distance) P-C4' energy: -19.079 flat angles C4'-P-C4' energy: -21.596 flat angles P-C4'-P energy: -12.589 tors. eta vs tors. theta energy: -28.508 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -286.580555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.580555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.776516 (E_RNA) where: Base-Base interactions energy: -195.320 where: short stacking energy: -85.385 Base-Backbone interact. energy: 0.801 local terms energy: -92.257739 where: bonds (distance) C4'-P energy: -17.074 bonds (distance) P-C4' energy: -17.208 flat angles C4'-P-C4' energy: -19.294 flat angles P-C4'-P energy: -15.228 tors. eta vs tors. theta energy: -23.454 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -287.652501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.652501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.829120 (E_RNA) where: Base-Base interactions energy: -193.752 where: short stacking energy: -82.856 Base-Backbone interact. energy: -0.126 local terms energy: -93.951274 where: bonds (distance) C4'-P energy: -18.963 bonds (distance) P-C4' energy: -18.988 flat angles C4'-P-C4' energy: -19.702 flat angles P-C4'-P energy: -10.291 tors. eta vs tors. theta energy: -26.008 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: 7 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -295.178510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.178510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.613162 (E_RNA) where: Base-Base interactions energy: -206.712 where: short stacking energy: -86.939 Base-Backbone interact. energy: -0.298 local terms energy: -88.603228 where: bonds (distance) C4'-P energy: -13.739 bonds (distance) P-C4' energy: -16.871 flat angles C4'-P-C4' energy: -16.979 flat angles P-C4'-P energy: -13.560 tors. eta vs tors. theta energy: -27.455 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: 6, replica: 5 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -283.740089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.740089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.930525 (E_RNA) where: Base-Base interactions energy: -195.173 where: short stacking energy: -79.166 Base-Backbone interact. energy: -0.111 local terms energy: -88.646645 where: bonds (distance) C4'-P energy: -18.973 bonds (distance) P-C4' energy: -13.551 flat angles C4'-P-C4' energy: -20.119 flat angles P-C4'-P energy: -9.146 tors. eta vs tors. theta energy: -26.858 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -277.863511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.863511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.966977 (E_RNA) where: Base-Base interactions energy: -190.001 where: short stacking energy: -74.929 Base-Backbone interact. energy: -0.002 local terms energy: -87.963966 where: bonds (distance) C4'-P energy: -18.412 bonds (distance) P-C4' energy: -12.138 flat angles C4'-P-C4' energy: -19.079 flat angles P-C4'-P energy: -12.753 tors. eta vs tors. theta energy: -25.583 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -285.359689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.359689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.478667 (E_RNA) where: Base-Base interactions energy: -192.519 where: short stacking energy: -86.622 Base-Backbone interact. energy: -0.728 local terms energy: -92.231176 where: bonds (distance) C4'-P energy: -13.629 bonds (distance) P-C4' energy: -16.974 flat angles C4'-P-C4' energy: -20.436 flat angles P-C4'-P energy: -12.008 tors. eta vs tors. theta energy: -29.184 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -276.016801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.016801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.775175 (E_RNA) where: Base-Base interactions energy: -193.081 where: short stacking energy: -81.562 Base-Backbone interact. energy: -0.803 local terms energy: -82.891380 where: bonds (distance) C4'-P energy: -11.486 bonds (distance) P-C4' energy: -18.679 flat angles C4'-P-C4' energy: -14.520 flat angles P-C4'-P energy: -11.429 tors. eta vs tors. theta energy: -26.778 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: 10, replica: 2 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -239.921658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.921658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.455745 (E_RNA) where: Base-Base interactions energy: -168.478 where: short stacking energy: -72.767 Base-Backbone interact. energy: -0.679 local terms energy: -71.299078 where: bonds (distance) C4'-P energy: -16.620 bonds (distance) P-C4' energy: -10.356 flat angles C4'-P-C4' energy: -16.106 flat angles P-C4'-P energy: -10.370 tors. eta vs tors. theta energy: -17.848 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: 1, replica: 10 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -297.684783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.684783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.824220 (E_RNA) where: Base-Base interactions energy: -205.664 where: short stacking energy: -91.875 Base-Backbone interact. energy: -0.002 local terms energy: -92.157830 where: bonds (distance) C4'-P energy: -13.568 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -19.822 flat angles P-C4'-P energy: -10.478 tors. eta vs tors. theta energy: -27.195 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -295.334525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.334525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.334525 (E_RNA) where: Base-Base interactions energy: -207.746 where: short stacking energy: -90.192 Base-Backbone interact. energy: -0.011 local terms energy: -87.577349 where: bonds (distance) C4'-P energy: -16.291 bonds (distance) P-C4' energy: -17.227 flat angles C4'-P-C4' energy: -16.963 flat angles P-C4'-P energy: -11.981 tors. eta vs tors. theta energy: -25.116 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -296.052729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.052729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.352865 (E_RNA) where: Base-Base interactions energy: -198.817 where: short stacking energy: -86.387 Base-Backbone interact. energy: -0.002 local terms energy: -97.533989 where: bonds (distance) C4'-P energy: -16.594 bonds (distance) P-C4' energy: -19.693 flat angles C4'-P-C4' energy: -19.621 flat angles P-C4'-P energy: -14.551 tors. eta vs tors. theta energy: -27.075 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -290.693250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.693250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.760259 (E_RNA) where: Base-Base interactions energy: -195.484 where: short stacking energy: -81.721 Base-Backbone interact. energy: 0.373 local terms energy: -95.649471 where: bonds (distance) C4'-P energy: -16.541 bonds (distance) P-C4' energy: -18.922 flat angles C4'-P-C4' energy: -19.267 flat angles P-C4'-P energy: -13.763 tors. eta vs tors. theta energy: -27.157 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: 5 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -286.781059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.781059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.206763 (E_RNA) where: Base-Base interactions energy: -195.867 where: short stacking energy: -81.393 Base-Backbone interact. energy: -0.089 local terms energy: -91.251496 where: bonds (distance) C4'-P energy: -17.456 bonds (distance) P-C4' energy: -15.457 flat angles C4'-P-C4' energy: -17.920 flat angles P-C4'-P energy: -16.066 tors. eta vs tors. theta energy: -24.353 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: 6, replica: 7 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -283.710347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.710347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.036084 (E_RNA) where: Base-Base interactions energy: -190.666 where: short stacking energy: -80.985 Base-Backbone interact. energy: 0.202 local terms energy: -93.571492 where: bonds (distance) C4'-P energy: -16.040 bonds (distance) P-C4' energy: -20.492 flat angles C4'-P-C4' energy: -18.241 flat angles P-C4'-P energy: -14.257 tors. eta vs tors. theta energy: -24.542 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -279.461512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.461512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.758259 (E_RNA) where: Base-Base interactions energy: -192.401 where: short stacking energy: -82.207 Base-Backbone interact. energy: 1.077 local terms energy: -88.434398 where: bonds (distance) C4'-P energy: -14.295 bonds (distance) P-C4' energy: -15.080 flat angles C4'-P-C4' energy: -18.735 flat angles P-C4'-P energy: -13.251 tors. eta vs tors. theta energy: -27.073 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -269.726779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.726779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.838008 (E_RNA) where: Base-Base interactions energy: -188.337 where: short stacking energy: -81.902 Base-Backbone interact. energy: -0.442 local terms energy: -81.059236 where: bonds (distance) C4'-P energy: -14.272 bonds (distance) P-C4' energy: -14.596 flat angles C4'-P-C4' energy: -16.536 flat angles P-C4'-P energy: -8.940 tors. eta vs tors. theta energy: -26.715 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -273.408997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.408997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.669226 (E_RNA) where: Base-Base interactions energy: -197.815 where: short stacking energy: -83.520 Base-Backbone interact. energy: -0.008 local terms energy: -75.845789 where: bonds (distance) C4'-P energy: -12.838 bonds (distance) P-C4' energy: -12.697 flat angles C4'-P-C4' energy: -17.034 flat angles P-C4'-P energy: -6.478 tors. eta vs tors. theta energy: -26.799 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -223.404798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.404798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.151344 (E_RNA) where: Base-Base interactions energy: -148.546 where: short stacking energy: -63.729 Base-Backbone interact. energy: -0.069 local terms energy: -76.535965 where: bonds (distance) C4'-P energy: -19.309 bonds (distance) P-C4' energy: -10.129 flat angles C4'-P-C4' energy: -16.129 flat angles P-C4'-P energy: -8.606 tors. eta vs tors. theta energy: -22.363 Dist. restrs. and SS energy: 1.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -302.594106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.594106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.633624 (E_RNA) where: Base-Base interactions energy: -208.603 where: short stacking energy: -91.791 Base-Backbone interact. energy: -0.101 local terms energy: -93.929997 where: bonds (distance) C4'-P energy: -15.937 bonds (distance) P-C4' energy: -17.170 flat angles C4'-P-C4' energy: -18.544 flat angles P-C4'-P energy: -14.466 tors. eta vs tors. theta energy: -27.812 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -298.475057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.475057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.533251 (E_RNA) where: Base-Base interactions energy: -207.698 where: short stacking energy: -90.862 Base-Backbone interact. energy: -0.001 local terms energy: -90.834293 where: bonds (distance) C4'-P energy: -18.461 bonds (distance) P-C4' energy: -15.320 flat angles C4'-P-C4' energy: -18.293 flat angles P-C4'-P energy: -9.586 tors. eta vs tors. theta energy: -29.175 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -297.534075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.534075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.677954 (E_RNA) where: Base-Base interactions energy: -204.808 where: short stacking energy: -87.180 Base-Backbone interact. energy: -0.006 local terms energy: -92.863524 where: bonds (distance) C4'-P energy: -16.831 bonds (distance) P-C4' energy: -17.989 flat angles C4'-P-C4' energy: -14.156 flat angles P-C4'-P energy: -14.747 tors. eta vs tors. theta energy: -29.140 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -291.245947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.245947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.274995 (E_RNA) where: Base-Base interactions energy: -203.590 where: short stacking energy: -87.689 Base-Backbone interact. energy: -0.000 local terms energy: -87.684818 where: bonds (distance) C4'-P energy: -17.376 bonds (distance) P-C4' energy: -16.947 flat angles C4'-P-C4' energy: -17.216 flat angles P-C4'-P energy: -9.879 tors. eta vs tors. theta energy: -26.267 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: 5, replica: 4 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -278.886729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.886729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.039901 (E_RNA) where: Base-Base interactions energy: -192.891 where: short stacking energy: -83.273 Base-Backbone interact. energy: 1.796 local terms energy: -87.945830 where: bonds (distance) C4'-P energy: -16.143 bonds (distance) P-C4' energy: -17.998 flat angles C4'-P-C4' energy: -18.018 flat angles P-C4'-P energy: -12.507 tors. eta vs tors. theta energy: -23.281 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -274.476531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.476531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.641817 (E_RNA) where: Base-Base interactions energy: -192.363 where: short stacking energy: -82.978 Base-Backbone interact. energy: -0.102 local terms energy: -82.176619 where: bonds (distance) C4'-P energy: -13.949 bonds (distance) P-C4' energy: -14.623 flat angles C4'-P-C4' energy: -20.445 flat angles P-C4'-P energy: -5.956 tors. eta vs tors. theta energy: -27.204 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -274.261157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.261157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.750906 (E_RNA) where: Base-Base interactions energy: -189.043 where: short stacking energy: -83.308 Base-Backbone interact. energy: -0.032 local terms energy: -85.676554 where: bonds (distance) C4'-P energy: -16.569 bonds (distance) P-C4' energy: -16.856 flat angles C4'-P-C4' energy: -18.974 flat angles P-C4'-P energy: -9.185 tors. eta vs tors. theta energy: -24.092 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -271.347648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.347648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.467032 (E_RNA) where: Base-Base interactions energy: -190.253 where: short stacking energy: -82.257 Base-Backbone interact. energy: -0.436 local terms energy: -80.777489 where: bonds (distance) C4'-P energy: -17.526 bonds (distance) P-C4' energy: -12.582 flat angles C4'-P-C4' energy: -16.652 flat angles P-C4'-P energy: -9.328 tors. eta vs tors. theta energy: -24.690 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -270.137758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.137758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.500825 (E_RNA) where: Base-Base interactions energy: -191.740 where: short stacking energy: -76.585 Base-Backbone interact. energy: -0.010 local terms energy: -78.750897 where: bonds (distance) C4'-P energy: -14.082 bonds (distance) P-C4' energy: -12.775 flat angles C4'-P-C4' energy: -18.938 flat angles P-C4'-P energy: -8.781 tors. eta vs tors. theta energy: -24.176 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: 2 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -225.603497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.603497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.392469 (E_RNA) where: Base-Base interactions energy: -155.799 where: short stacking energy: -68.032 Base-Backbone interact. energy: -0.124 local terms energy: -70.468959 where: bonds (distance) C4'-P energy: -16.093 bonds (distance) P-C4' energy: -12.778 flat angles C4'-P-C4' energy: -14.097 flat angles P-C4'-P energy: -9.445 tors. eta vs tors. theta energy: -18.055 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: 1, replica: 6 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -299.014057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.014057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.297331 (E_RNA) where: Base-Base interactions energy: -202.232 where: short stacking energy: -83.867 Base-Backbone interact. energy: -0.258 local terms energy: -96.807658 where: bonds (distance) C4'-P energy: -18.478 bonds (distance) P-C4' energy: -18.570 flat angles C4'-P-C4' energy: -19.070 flat angles P-C4'-P energy: -14.636 tors. eta vs tors. theta energy: -26.054 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -303.128116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.128116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.203149 (E_RNA) where: Base-Base interactions energy: -213.910 where: short stacking energy: -93.289 Base-Backbone interact. energy: -0.281 local terms energy: -89.012438 where: bonds (distance) C4'-P energy: -17.055 bonds (distance) P-C4' energy: -18.243 flat angles C4'-P-C4' energy: -18.157 flat angles P-C4'-P energy: -9.904 tors. eta vs tors. theta energy: -25.652 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: 3, replica: 5 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -291.191228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.191228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.415720 (E_RNA) where: Base-Base interactions energy: -198.774 where: short stacking energy: -85.808 Base-Backbone interact. energy: -0.000 local terms energy: -92.641126 where: bonds (distance) C4'-P energy: -19.950 bonds (distance) P-C4' energy: -15.741 flat angles C4'-P-C4' energy: -19.014 flat angles P-C4'-P energy: -9.334 tors. eta vs tors. theta energy: -28.602 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -292.623413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.623413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.638712 (E_RNA) where: Base-Base interactions energy: -206.992 where: short stacking energy: -89.861 Base-Backbone interact. energy: -0.000 local terms energy: -85.646347 where: bonds (distance) C4'-P energy: -16.450 bonds (distance) P-C4' energy: -13.106 flat angles C4'-P-C4' energy: -14.868 flat angles P-C4'-P energy: -13.405 tors. eta vs tors. theta energy: -27.817 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -284.182696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.182696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.397294 (E_RNA) where: Base-Base interactions energy: -200.073 where: short stacking energy: -88.955 Base-Backbone interact. energy: -0.164 local terms energy: -84.160627 where: bonds (distance) C4'-P energy: -13.977 bonds (distance) P-C4' energy: -13.146 flat angles C4'-P-C4' energy: -17.173 flat angles P-C4'-P energy: -11.829 tors. eta vs tors. theta energy: -28.036 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -279.369915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.369915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.514234 (E_RNA) where: Base-Base interactions energy: -191.861 where: short stacking energy: -82.197 Base-Backbone interact. energy: 1.282 local terms energy: -88.934690 where: bonds (distance) C4'-P energy: -15.402 bonds (distance) P-C4' energy: -20.510 flat angles C4'-P-C4' energy: -16.808 flat angles P-C4'-P energy: -10.983 tors. eta vs tors. theta energy: -25.232 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -272.565679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.565679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.006234 (E_RNA) where: Base-Base interactions energy: -195.793 where: short stacking energy: -85.267 Base-Backbone interact. energy: 0.178 local terms energy: -77.390953 where: bonds (distance) C4'-P energy: -10.290 bonds (distance) P-C4' energy: -17.178 flat angles C4'-P-C4' energy: -18.695 flat angles P-C4'-P energy: -9.985 tors. eta vs tors. theta energy: -21.242 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: 8, replica: 7 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -278.012492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.012492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.512288 (E_RNA) where: Base-Base interactions energy: -196.129 where: short stacking energy: -89.281 Base-Backbone interact. energy: -0.005 local terms energy: -82.378199 where: bonds (distance) C4'-P energy: -13.952 bonds (distance) P-C4' energy: -16.773 flat angles C4'-P-C4' energy: -19.152 flat angles P-C4'-P energy: -5.171 tors. eta vs tors. theta energy: -27.330 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: 8 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -263.416738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.416738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.430505 (E_RNA) where: Base-Base interactions energy: -182.885 where: short stacking energy: -85.135 Base-Backbone interact. energy: -0.343 local terms energy: -81.202766 where: bonds (distance) C4'-P energy: -13.946 bonds (distance) P-C4' energy: -15.521 flat angles C4'-P-C4' energy: -17.152 flat angles P-C4'-P energy: -8.962 tors. eta vs tors. theta energy: -25.621 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -264.904699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.904699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.127157 (E_RNA) where: Base-Base interactions energy: -180.420 where: short stacking energy: -75.114 Base-Backbone interact. energy: -0.110 local terms energy: -84.596664 where: bonds (distance) C4'-P energy: -13.558 bonds (distance) P-C4' energy: -16.060 flat angles C4'-P-C4' energy: -16.005 flat angles P-C4'-P energy: -12.913 tors. eta vs tors. theta energy: -26.060 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -303.454237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.454237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.688560 (E_RNA) where: Base-Base interactions energy: -206.549 where: short stacking energy: -89.363 Base-Backbone interact. energy: -0.010 local terms energy: -97.129360 where: bonds (distance) C4'-P energy: -18.669 bonds (distance) P-C4' energy: -18.453 flat angles C4'-P-C4' energy: -16.498 flat angles P-C4'-P energy: -15.078 tors. eta vs tors. theta energy: -28.432 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -294.003420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.003420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.079748 (E_RNA) where: Base-Base interactions energy: -196.898 where: short stacking energy: -82.750 Base-Backbone interact. energy: -0.759 local terms energy: -96.423356 where: bonds (distance) C4'-P energy: -16.929 bonds (distance) P-C4' energy: -16.298 flat angles C4'-P-C4' energy: -20.050 flat angles P-C4'-P energy: -16.280 tors. eta vs tors. theta energy: -26.867 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -293.838001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.838001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.949508 (E_RNA) where: Base-Base interactions energy: -205.189 where: short stacking energy: -89.284 Base-Backbone interact. energy: -0.016 local terms energy: -88.745015 where: bonds (distance) C4'-P energy: -16.431 bonds (distance) P-C4' energy: -19.636 flat angles C4'-P-C4' energy: -14.091 flat angles P-C4'-P energy: -13.726 tors. eta vs tors. theta energy: -24.860 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -292.592751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.592751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.919980 (E_RNA) where: Base-Base interactions energy: -201.279 where: short stacking energy: -88.116 Base-Backbone interact. energy: -0.099 local terms energy: -91.542415 where: bonds (distance) C4'-P energy: -15.625 bonds (distance) P-C4' energy: -17.599 flat angles C4'-P-C4' energy: -21.508 flat angles P-C4'-P energy: -9.374 tors. eta vs tors. theta energy: -27.436 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -284.520015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.520015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.782165 (E_RNA) where: Base-Base interactions energy: -199.223 where: short stacking energy: -89.703 Base-Backbone interact. energy: -0.002 local terms energy: -85.558090 where: bonds (distance) C4'-P energy: -17.713 bonds (distance) P-C4' energy: -11.751 flat angles C4'-P-C4' energy: -19.462 flat angles P-C4'-P energy: -12.072 tors. eta vs tors. theta energy: -24.561 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -278.382646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.382646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.666758 (E_RNA) where: Base-Base interactions energy: -199.328 where: short stacking energy: -81.537 Base-Backbone interact. energy: 1.167 local terms energy: -80.505502 where: bonds (distance) C4'-P energy: -16.636 bonds (distance) P-C4' energy: -13.710 flat angles C4'-P-C4' energy: -15.203 flat angles P-C4'-P energy: -11.357 tors. eta vs tors. theta energy: -23.599 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: 469 Temperature: 1.200000 Total energy: -273.386191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.386191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.590764 (E_RNA) where: Base-Base interactions energy: -192.800 where: short stacking energy: -78.954 Base-Backbone interact. energy: -0.003 local terms energy: -80.787708 where: bonds (distance) C4'-P energy: -14.777 bonds (distance) P-C4' energy: -16.018 flat angles C4'-P-C4' energy: -13.784 flat angles P-C4'-P energy: -11.582 tors. eta vs tors. theta energy: -24.627 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -269.523344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.523344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.699287 (E_RNA) where: Base-Base interactions energy: -186.326 where: short stacking energy: -79.253 Base-Backbone interact. energy: -0.313 local terms energy: -83.059974 where: bonds (distance) C4'-P energy: -11.134 bonds (distance) P-C4' energy: -18.042 flat angles C4'-P-C4' energy: -19.945 flat angles P-C4'-P energy: -9.646 tors. eta vs tors. theta energy: -24.293 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: 8 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -257.563029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.563029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.740296 (E_RNA) where: Base-Base interactions energy: -182.944 where: short stacking energy: -72.928 Base-Backbone interact. energy: -0.033 local terms energy: -74.763077 where: bonds (distance) C4'-P energy: -10.396 bonds (distance) P-C4' energy: -11.212 flat angles C4'-P-C4' energy: -17.433 flat angles P-C4'-P energy: -9.755 tors. eta vs tors. theta energy: -25.968 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -270.851345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.851345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.933835 (E_RNA) where: Base-Base interactions energy: -194.997 where: short stacking energy: -81.446 Base-Backbone interact. energy: -0.037 local terms energy: -75.899863 where: bonds (distance) C4'-P energy: -15.112 bonds (distance) P-C4' energy: -14.254 flat angles C4'-P-C4' energy: -16.180 flat angles P-C4'-P energy: -9.849 tors. eta vs tors. theta energy: -20.504 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: 1, replica: 5 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -301.297606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.297606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.335005 (E_RNA) where: Base-Base interactions energy: -208.553 where: short stacking energy: -89.422 Base-Backbone interact. energy: -0.007 local terms energy: -92.774865 where: bonds (distance) C4'-P energy: -13.658 bonds (distance) P-C4' energy: -19.597 flat angles C4'-P-C4' energy: -21.673 flat angles P-C4'-P energy: -13.452 tors. eta vs tors. theta energy: -24.394 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -294.274518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.274518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.533581 (E_RNA) where: Base-Base interactions energy: -206.145 where: short stacking energy: -91.871 Base-Backbone interact. energy: -0.004 local terms energy: -88.385299 where: bonds (distance) C4'-P energy: -19.471 bonds (distance) P-C4' energy: -14.917 flat angles C4'-P-C4' energy: -14.320 flat angles P-C4'-P energy: -13.265 tors. eta vs tors. theta energy: -26.412 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -295.888343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.888343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.304317 (E_RNA) where: Base-Base interactions energy: -204.062 where: short stacking energy: -86.739 Base-Backbone interact. energy: -0.047 local terms energy: -92.195476 where: bonds (distance) C4'-P energy: -21.099 bonds (distance) P-C4' energy: -14.314 flat angles C4'-P-C4' energy: -19.946 flat angles P-C4'-P energy: -11.413 tors. eta vs tors. theta energy: -25.424 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -291.209215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.209215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.335333 (E_RNA) where: Base-Base interactions energy: -194.367 where: short stacking energy: -82.005 Base-Backbone interact. energy: -0.001 local terms energy: -96.968037 where: bonds (distance) C4'-P energy: -18.705 bonds (distance) P-C4' energy: -17.678 flat angles C4'-P-C4' energy: -19.535 flat angles P-C4'-P energy: -14.479 tors. eta vs tors. theta energy: -26.572 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -286.765633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.765633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.043055 (E_RNA) where: Base-Base interactions energy: -199.644 where: short stacking energy: -85.734 Base-Backbone interact. energy: 1.189 local terms energy: -88.587934 where: bonds (distance) C4'-P energy: -12.763 bonds (distance) P-C4' energy: -18.872 flat angles C4'-P-C4' energy: -18.359 flat angles P-C4'-P energy: -14.040 tors. eta vs tors. theta energy: -24.554 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: 1 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -294.158596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.158596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.382896 (E_RNA) where: Base-Base interactions energy: -198.292 where: short stacking energy: -83.206 Base-Backbone interact. energy: -0.002 local terms energy: -96.088722 where: bonds (distance) C4'-P energy: -19.202 bonds (distance) P-C4' energy: -19.317 flat angles C4'-P-C4' energy: -21.110 flat angles P-C4'-P energy: -9.145 tors. eta vs tors. theta energy: -27.314 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: 7 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -275.991599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.991599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.173571 (E_RNA) where: Base-Base interactions energy: -191.466 where: short stacking energy: -79.434 Base-Backbone interact. energy: 2.658 local terms energy: -87.365765 where: bonds (distance) C4'-P energy: -18.220 bonds (distance) P-C4' energy: -16.208 flat angles C4'-P-C4' energy: -14.672 flat angles P-C4'-P energy: -11.512 tors. eta vs tors. theta energy: -26.753 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -273.031627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.031627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.104661 (E_RNA) where: Base-Base interactions energy: -197.073 where: short stacking energy: -86.399 Base-Backbone interact. energy: -0.170 local terms energy: -75.862270 where: bonds (distance) C4'-P energy: -12.592 bonds (distance) P-C4' energy: -12.858 flat angles C4'-P-C4' energy: -15.170 flat angles P-C4'-P energy: -12.342 tors. eta vs tors. theta energy: -22.900 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -269.318075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.318075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.742108 (E_RNA) where: Base-Base interactions energy: -187.592 where: short stacking energy: -83.617 Base-Backbone interact. energy: -0.001 local terms energy: -82.149514 where: bonds (distance) C4'-P energy: -13.096 bonds (distance) P-C4' energy: -16.769 flat angles C4'-P-C4' energy: -13.238 flat angles P-C4'-P energy: -12.886 tors. eta vs tors. theta energy: -26.161 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: 8 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -266.096328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.096328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.712069 (E_RNA) where: Base-Base interactions energy: -184.917 where: short stacking energy: -74.506 Base-Backbone interact. energy: -0.730 local terms energy: -81.064973 where: bonds (distance) C4'-P energy: -15.405 bonds (distance) P-C4' energy: -20.032 flat angles C4'-P-C4' energy: -15.979 flat angles P-C4'-P energy: -8.945 tors. eta vs tors. theta energy: -20.704 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -298.355548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.355548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.447705 (E_RNA) where: Base-Base interactions energy: -197.520 where: short stacking energy: -81.856 Base-Backbone interact. energy: -0.115 local terms energy: -100.812145 where: bonds (distance) C4'-P energy: -17.371 bonds (distance) P-C4' energy: -18.228 flat angles C4'-P-C4' energy: -22.222 flat angles P-C4'-P energy: -14.918 tors. eta vs tors. theta energy: -28.074 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -295.907126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.907126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.991306 (E_RNA) where: Base-Base interactions energy: -209.860 where: short stacking energy: -91.422 Base-Backbone interact. energy: 0.723 local terms energy: -86.854174 where: bonds (distance) C4'-P energy: -13.952 bonds (distance) P-C4' energy: -13.618 flat angles C4'-P-C4' energy: -21.371 flat angles P-C4'-P energy: -11.343 tors. eta vs tors. theta energy: -26.571 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: 6 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -293.407520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.407520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.485547 (E_RNA) where: Base-Base interactions energy: -201.430 where: short stacking energy: -86.376 Base-Backbone interact. energy: -0.023 local terms energy: -92.032143 where: bonds (distance) C4'-P energy: -18.871 bonds (distance) P-C4' energy: -16.107 flat angles C4'-P-C4' energy: -20.165 flat angles P-C4'-P energy: -10.077 tors. eta vs tors. theta energy: -26.813 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -284.092366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.092366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.198956 (E_RNA) where: Base-Base interactions energy: -195.750 where: short stacking energy: -78.907 Base-Backbone interact. energy: 1.296 local terms energy: -89.745160 where: bonds (distance) C4'-P energy: -16.341 bonds (distance) P-C4' energy: -13.866 flat angles C4'-P-C4' energy: -20.032 flat angles P-C4'-P energy: -15.427 tors. eta vs tors. theta energy: -24.080 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -298.956530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.956530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.040031 (E_RNA) where: Base-Base interactions energy: -210.882 where: short stacking energy: -90.345 Base-Backbone interact. energy: -0.696 local terms energy: -87.461254 where: bonds (distance) C4'-P energy: -15.519 bonds (distance) P-C4' energy: -11.943 flat angles C4'-P-C4' energy: -21.196 flat angles P-C4'-P energy: -11.176 tors. eta vs tors. theta energy: -27.627 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: 1 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -280.013891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.013891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.132677 (E_RNA) where: Base-Base interactions energy: -192.974 where: short stacking energy: -78.855 Base-Backbone interact. energy: -0.088 local terms energy: -87.070387 where: bonds (distance) C4'-P energy: -16.855 bonds (distance) P-C4' energy: -19.886 flat angles C4'-P-C4' energy: -17.085 flat angles P-C4'-P energy: -8.093 tors. eta vs tors. theta energy: -25.152 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -285.750093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.750093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.122882 (E_RNA) where: Base-Base interactions energy: -188.485 where: short stacking energy: -85.589 Base-Backbone interact. energy: -0.062 local terms energy: -97.575622 where: bonds (distance) C4'-P energy: -19.781 bonds (distance) P-C4' energy: -18.981 flat angles C4'-P-C4' energy: -19.242 flat angles P-C4'-P energy: -11.461 tors. eta vs tors. theta energy: -28.111 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -261.073451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.073451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.281187 (E_RNA) where: Base-Base interactions energy: -181.197 where: short stacking energy: -80.708 Base-Backbone interact. energy: 1.815 local terms energy: -81.899816 where: bonds (distance) C4'-P energy: -8.592 bonds (distance) P-C4' energy: -17.920 flat angles C4'-P-C4' energy: -16.349 flat angles P-C4'-P energy: -13.298 tors. eta vs tors. theta energy: -25.740 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -270.694190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.694190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.022157 (E_RNA) where: Base-Base interactions energy: -197.430 where: short stacking energy: -83.929 Base-Backbone interact. energy: -0.003 local terms energy: -73.589453 where: bonds (distance) C4'-P energy: -11.891 bonds (distance) P-C4' energy: -11.245 flat angles C4'-P-C4' energy: -18.479 flat angles P-C4'-P energy: -7.214 tors. eta vs tors. theta energy: -24.761 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -262.543179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.543179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.669250 (E_RNA) where: Base-Base interactions energy: -182.025 where: short stacking energy: -79.876 Base-Backbone interact. energy: -0.074 local terms energy: -80.570204 where: bonds (distance) C4'-P energy: -17.749 bonds (distance) P-C4' energy: -14.914 flat angles C4'-P-C4' energy: -15.953 flat angles P-C4'-P energy: -5.936 tors. eta vs tors. theta energy: -26.018 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: 1, replica: 9 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -304.669458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.669458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.680288 (E_RNA) where: Base-Base interactions energy: -211.919 where: short stacking energy: -94.753 Base-Backbone interact. energy: -0.132 local terms energy: -92.628755 where: bonds (distance) C4'-P energy: -15.243 bonds (distance) P-C4' energy: -18.136 flat angles C4'-P-C4' energy: -19.674 flat angles P-C4'-P energy: -12.264 tors. eta vs tors. theta energy: -27.311 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -297.753283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.753283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.985452 (E_RNA) where: Base-Base interactions energy: -204.542 where: short stacking energy: -90.088 Base-Backbone interact. energy: -0.232 local terms energy: -93.210876 where: bonds (distance) C4'-P energy: -18.495 bonds (distance) P-C4' energy: -16.009 flat angles C4'-P-C4' energy: -18.613 flat angles P-C4'-P energy: -13.917 tors. eta vs tors. theta energy: -26.177 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: 4 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -293.256133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.256133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.477413 (E_RNA) where: Base-Base interactions energy: -203.377 where: short stacking energy: -88.941 Base-Backbone interact. energy: 1.257 local terms energy: -91.357971 where: bonds (distance) C4'-P energy: -17.330 bonds (distance) P-C4' energy: -15.342 flat angles C4'-P-C4' energy: -19.969 flat angles P-C4'-P energy: -14.696 tors. eta vs tors. theta energy: -24.021 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: 6 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -291.187801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.187801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.472441 (E_RNA) where: Base-Base interactions energy: -201.557 where: short stacking energy: -85.494 Base-Backbone interact. energy: -0.004 local terms energy: -89.911640 where: bonds (distance) C4'-P energy: -16.059 bonds (distance) P-C4' energy: -16.299 flat angles C4'-P-C4' energy: -19.482 flat angles P-C4'-P energy: -11.484 tors. eta vs tors. theta energy: -26.587 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -292.048560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.048560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.248783 (E_RNA) where: Base-Base interactions energy: -206.325 where: short stacking energy: -90.248 Base-Backbone interact. energy: 0.880 local terms energy: -86.803302 where: bonds (distance) C4'-P energy: -14.967 bonds (distance) P-C4' energy: -19.337 flat angles C4'-P-C4' energy: -15.388 flat angles P-C4'-P energy: -10.411 tors. eta vs tors. theta energy: -26.701 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -278.299529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.299529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.617696 (E_RNA) where: Base-Base interactions energy: -197.037 where: short stacking energy: -84.780 Base-Backbone interact. energy: -0.013 local terms energy: -81.566933 where: bonds (distance) C4'-P energy: -15.724 bonds (distance) P-C4' energy: -13.262 flat angles C4'-P-C4' energy: -20.636 flat angles P-C4'-P energy: -9.811 tors. eta vs tors. theta energy: -22.134 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: 7 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -281.099323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.099323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.357900 (E_RNA) where: Base-Base interactions energy: -200.043 where: short stacking energy: -87.004 Base-Backbone interact. energy: -0.025 local terms energy: -81.289953 where: bonds (distance) C4'-P energy: -12.048 bonds (distance) P-C4' energy: -14.841 flat angles C4'-P-C4' energy: -17.512 flat angles P-C4'-P energy: -10.429 tors. eta vs tors. theta energy: -26.460 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -273.715776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.715776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.262650 (E_RNA) where: Base-Base interactions energy: -190.577 where: short stacking energy: -83.782 Base-Backbone interact. energy: -0.005 local terms energy: -83.681192 where: bonds (distance) C4'-P energy: -15.730 bonds (distance) P-C4' energy: -16.501 flat angles C4'-P-C4' energy: -17.323 flat angles P-C4'-P energy: -9.541 tors. eta vs tors. theta energy: -24.586 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -268.286340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.286340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.461606 (E_RNA) where: Base-Base interactions energy: -187.068 where: short stacking energy: -86.124 Base-Backbone interact. energy: -0.031 local terms energy: -81.362349 where: bonds (distance) C4'-P energy: -14.525 bonds (distance) P-C4' energy: -8.619 flat angles C4'-P-C4' energy: -19.179 flat angles P-C4'-P energy: -9.627 tors. eta vs tors. theta energy: -29.412 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -270.659101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.659101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.899611 (E_RNA) where: Base-Base interactions energy: -184.536 where: short stacking energy: -79.822 Base-Backbone interact. energy: -0.198 local terms energy: -86.165677 where: bonds (distance) C4'-P energy: -17.861 bonds (distance) P-C4' energy: -10.533 flat angles C4'-P-C4' energy: -18.075 flat angles P-C4'-P energy: -13.088 tors. eta vs tors. theta energy: -26.608 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: 473 Temperature: 0.900000 Total energy: -301.868653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.868653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.875017 (E_RNA) where: Base-Base interactions energy: -208.287 where: short stacking energy: -89.136 Base-Backbone interact. energy: -0.002 local terms energy: -93.586090 where: bonds (distance) C4'-P energy: -18.689 bonds (distance) P-C4' energy: -16.577 flat angles C4'-P-C4' energy: -20.061 flat angles P-C4'-P energy: -10.372 tors. eta vs tors. theta energy: -27.888 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -306.023920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.023920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.151723 (E_RNA) where: Base-Base interactions energy: -204.090 where: short stacking energy: -87.250 Base-Backbone interact. energy: -0.065 local terms energy: -101.996420 where: bonds (distance) C4'-P energy: -20.776 bonds (distance) P-C4' energy: -16.273 flat angles C4'-P-C4' energy: -21.621 flat angles P-C4'-P energy: -14.744 tors. eta vs tors. theta energy: -28.583 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -291.943098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.943098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.186523 (E_RNA) where: Base-Base interactions energy: -200.824 where: short stacking energy: -82.903 Base-Backbone interact. energy: -0.002 local terms energy: -91.359973 where: bonds (distance) C4'-P energy: -16.180 bonds (distance) P-C4' energy: -18.424 flat angles C4'-P-C4' energy: -17.400 flat angles P-C4'-P energy: -15.305 tors. eta vs tors. theta energy: -24.051 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: 1 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -287.596849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.596849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.845584 (E_RNA) where: Base-Base interactions energy: -201.947 where: short stacking energy: -86.945 Base-Backbone interact. energy: -0.470 local terms energy: -85.427815 where: bonds (distance) C4'-P energy: -15.269 bonds (distance) P-C4' energy: -15.299 flat angles C4'-P-C4' energy: -21.865 flat angles P-C4'-P energy: -7.068 tors. eta vs tors. theta energy: -25.927 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -287.949966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.949966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.418546 (E_RNA) where: Base-Base interactions energy: -195.099 where: short stacking energy: -76.843 Base-Backbone interact. energy: -0.887 local terms energy: -92.432812 where: bonds (distance) C4'-P energy: -19.917 bonds (distance) P-C4' energy: -18.313 flat angles C4'-P-C4' energy: -20.241 flat angles P-C4'-P energy: -8.260 tors. eta vs tors. theta energy: -25.702 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -278.775486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.775486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.939250 (E_RNA) where: Base-Base interactions energy: -195.734 where: short stacking energy: -82.943 Base-Backbone interact. energy: 0.101 local terms energy: -83.306293 where: bonds (distance) C4'-P energy: -12.385 bonds (distance) P-C4' energy: -13.576 flat angles C4'-P-C4' energy: -19.109 flat angles P-C4'-P energy: -12.253 tors. eta vs tors. theta energy: -25.984 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -280.181928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.181928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.350468 (E_RNA) where: Base-Base interactions energy: -193.651 where: short stacking energy: -80.829 Base-Backbone interact. energy: -0.007 local terms energy: -86.692218 where: bonds (distance) C4'-P energy: -13.715 bonds (distance) P-C4' energy: -15.521 flat angles C4'-P-C4' energy: -20.705 flat angles P-C4'-P energy: -12.150 tors. eta vs tors. theta energy: -24.601 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: 473 Temperature: 1.250000 Total energy: -274.510746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.510746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.717059 (E_RNA) where: Base-Base interactions energy: -187.691 where: short stacking energy: -76.349 Base-Backbone interact. energy: -0.516 local terms energy: -86.509835 where: bonds (distance) C4'-P energy: -13.046 bonds (distance) P-C4' energy: -15.832 flat angles C4'-P-C4' energy: -20.398 flat angles P-C4'-P energy: -11.337 tors. eta vs tors. theta energy: -25.896 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -264.793455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.793455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.628768 (E_RNA) where: Base-Base interactions energy: -178.187 where: short stacking energy: -76.158 Base-Backbone interact. energy: -0.295 local terms energy: -87.146917 where: bonds (distance) C4'-P energy: -18.547 bonds (distance) P-C4' energy: -18.863 flat angles C4'-P-C4' energy: -13.640 flat angles P-C4'-P energy: -14.227 tors. eta vs tors. theta energy: -21.869 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -280.530412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.530412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.753323 (E_RNA) where: Base-Base interactions energy: -188.452 where: short stacking energy: -80.396 Base-Backbone interact. energy: -0.031 local terms energy: -92.270697 where: bonds (distance) C4'-P energy: -17.989 bonds (distance) P-C4' energy: -20.333 flat angles C4'-P-C4' energy: -19.106 flat angles P-C4'-P energy: -10.188 tors. eta vs tors. theta energy: -24.654 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -302.366084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.366084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.452395 (E_RNA) where: Base-Base interactions energy: -209.156 where: short stacking energy: -85.913 Base-Backbone interact. energy: -0.208 local terms energy: -93.088299 where: bonds (distance) C4'-P energy: -15.216 bonds (distance) P-C4' energy: -18.205 flat angles C4'-P-C4' energy: -19.835 flat angles P-C4'-P energy: -11.451 tors. eta vs tors. theta energy: -28.381 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -301.363742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.363742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.371707 (E_RNA) where: Base-Base interactions energy: -204.215 where: short stacking energy: -86.996 Base-Backbone interact. energy: -0.008 local terms energy: -97.147908 where: bonds (distance) C4'-P energy: -18.317 bonds (distance) P-C4' energy: -18.555 flat angles C4'-P-C4' energy: -19.994 flat angles P-C4'-P energy: -13.270 tors. eta vs tors. theta energy: -27.013 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -291.365531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.365531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.485228 (E_RNA) where: Base-Base interactions energy: -201.890 where: short stacking energy: -90.853 Base-Backbone interact. energy: -0.027 local terms energy: -89.568044 where: bonds (distance) C4'-P energy: -15.932 bonds (distance) P-C4' energy: -16.471 flat angles C4'-P-C4' energy: -21.213 flat angles P-C4'-P energy: -7.797 tors. eta vs tors. theta energy: -28.155 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: 474 Temperature: 1.050000 Total energy: -290.616216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.616216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.726885 (E_RNA) where: Base-Base interactions energy: -196.206 where: short stacking energy: -85.112 Base-Backbone interact. energy: 0.690 local terms energy: -95.211669 where: bonds (distance) C4'-P energy: -16.858 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -18.764 flat angles P-C4'-P energy: -13.493 tors. eta vs tors. theta energy: -25.037 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: 474 Temperature: 1.100000 Total energy: -288.071223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.071223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.182882 (E_RNA) where: Base-Base interactions energy: -201.747 where: short stacking energy: -90.557 Base-Backbone interact. energy: -0.001 local terms energy: -86.434538 where: bonds (distance) C4'-P energy: -14.254 bonds (distance) P-C4' energy: -14.258 flat angles C4'-P-C4' energy: -20.011 flat angles P-C4'-P energy: -13.674 tors. eta vs tors. theta energy: -24.237 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -275.934570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.934570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.101924 (E_RNA) where: Base-Base interactions energy: -189.929 where: short stacking energy: -80.320 Base-Backbone interact. energy: -0.124 local terms energy: -86.048303 where: bonds (distance) C4'-P energy: -13.758 bonds (distance) P-C4' energy: -20.849 flat angles C4'-P-C4' energy: -16.664 flat angles P-C4'-P energy: -9.111 tors. eta vs tors. theta energy: -25.667 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -279.065356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.065356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.267949 (E_RNA) where: Base-Base interactions energy: -193.159 where: short stacking energy: -85.816 Base-Backbone interact. energy: -0.857 local terms energy: -85.252057 where: bonds (distance) C4'-P energy: -11.614 bonds (distance) P-C4' energy: -17.136 flat angles C4'-P-C4' energy: -18.122 flat angles P-C4'-P energy: -13.127 tors. eta vs tors. theta energy: -25.253 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -276.948407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.948407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.139690 (E_RNA) where: Base-Base interactions energy: -188.853 where: short stacking energy: -82.474 Base-Backbone interact. energy: -0.016 local terms energy: -88.270761 where: bonds (distance) C4'-P energy: -15.157 bonds (distance) P-C4' energy: -13.020 flat angles C4'-P-C4' energy: -20.712 flat angles P-C4'-P energy: -10.540 tors. eta vs tors. theta energy: -28.842 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -267.412156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.412156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.949081 (E_RNA) where: Base-Base interactions energy: -184.725 where: short stacking energy: -83.381 Base-Backbone interact. energy: -0.014 local terms energy: -83.209824 where: bonds (distance) C4'-P energy: -14.383 bonds (distance) P-C4' energy: -17.808 flat angles C4'-P-C4' energy: -15.648 flat angles P-C4'-P energy: -10.334 tors. eta vs tors. theta energy: -25.037 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: 2 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -270.074568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.074568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.669503 (E_RNA) where: Base-Base interactions energy: -190.234 where: short stacking energy: -83.240 Base-Backbone interact. energy: -0.408 local terms energy: -80.027463 where: bonds (distance) C4'-P energy: -13.098 bonds (distance) P-C4' energy: -14.918 flat angles C4'-P-C4' energy: -18.951 flat angles P-C4'-P energy: -6.918 tors. eta vs tors. theta energy: -26.143 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: 475 Temperature: 0.900000 Total energy: -304.090193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.090193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.195496 (E_RNA) where: Base-Base interactions energy: -210.194 where: short stacking energy: -90.594 Base-Backbone interact. energy: -0.002 local terms energy: -94.000003 where: bonds (distance) C4'-P energy: -18.618 bonds (distance) P-C4' energy: -12.911 flat angles C4'-P-C4' energy: -19.988 flat angles P-C4'-P energy: -13.672 tors. eta vs tors. theta energy: -28.810 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -302.329184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.329184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.368839 (E_RNA) where: Base-Base interactions energy: -211.097 where: short stacking energy: -90.882 Base-Backbone interact. energy: -0.083 local terms energy: -91.188497 where: bonds (distance) C4'-P energy: -14.817 bonds (distance) P-C4' energy: -18.351 flat angles C4'-P-C4' energy: -19.172 flat angles P-C4'-P energy: -9.690 tors. eta vs tors. theta energy: -29.159 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: 1 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -290.816244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.816244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.947641 (E_RNA) where: Base-Base interactions energy: -198.828 where: short stacking energy: -90.701 Base-Backbone interact. energy: -0.071 local terms energy: -92.048801 where: bonds (distance) C4'-P energy: -17.269 bonds (distance) P-C4' energy: -18.284 flat angles C4'-P-C4' energy: -20.795 flat angles P-C4'-P energy: -7.434 tors. eta vs tors. theta energy: -28.267 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: 4 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -286.539008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.539008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.926392 (E_RNA) where: Base-Base interactions energy: -196.487 where: short stacking energy: -84.272 Base-Backbone interact. energy: 2.063 local terms energy: -92.502110 where: bonds (distance) C4'-P energy: -13.161 bonds (distance) P-C4' energy: -18.281 flat angles C4'-P-C4' energy: -19.370 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -23.492 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: 7 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -283.727473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.727473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.093750 (E_RNA) where: Base-Base interactions energy: -192.530 where: short stacking energy: -82.747 Base-Backbone interact. energy: -0.124 local terms energy: -91.439638 where: bonds (distance) C4'-P energy: -12.852 bonds (distance) P-C4' energy: -18.794 flat angles C4'-P-C4' energy: -19.848 flat angles P-C4'-P energy: -14.025 tors. eta vs tors. theta energy: -25.920 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: 475 Temperature: 1.150000 Total energy: -280.655658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.655658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.817040 (E_RNA) where: Base-Base interactions energy: -205.408 where: short stacking energy: -87.049 Base-Backbone interact. energy: -0.003 local terms energy: -75.405827 where: bonds (distance) C4'-P energy: -14.474 bonds (distance) P-C4' energy: -11.012 flat angles C4'-P-C4' energy: -16.749 flat angles P-C4'-P energy: -7.899 tors. eta vs tors. theta energy: -25.271 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -278.138022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.138022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.506094 (E_RNA) where: Base-Base interactions energy: -187.898 where: short stacking energy: -79.992 Base-Backbone interact. energy: -0.324 local terms energy: -90.284159 where: bonds (distance) C4'-P energy: -17.070 bonds (distance) P-C4' energy: -18.542 flat angles C4'-P-C4' energy: -17.433 flat angles P-C4'-P energy: -10.965 tors. eta vs tors. theta energy: -26.275 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -274.797302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.797302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.965424 (E_RNA) where: Base-Base interactions energy: -185.548 where: short stacking energy: -81.982 Base-Backbone interact. energy: -0.004 local terms energy: -89.412843 where: bonds (distance) C4'-P energy: -16.371 bonds (distance) P-C4' energy: -16.691 flat angles C4'-P-C4' energy: -16.844 flat angles P-C4'-P energy: -14.196 tors. eta vs tors. theta energy: -25.310 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: 9, replica: 8 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -268.460066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.460066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.671963 (E_RNA) where: Base-Base interactions energy: -187.466 where: short stacking energy: -77.987 Base-Backbone interact. energy: -0.301 local terms energy: -80.905241 where: bonds (distance) C4'-P energy: -13.378 bonds (distance) P-C4' energy: -16.178 flat angles C4'-P-C4' energy: -19.123 flat angles P-C4'-P energy: -5.755 tors. eta vs tors. theta energy: -26.472 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -272.845583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.845583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.478755 (E_RNA) where: Base-Base interactions energy: -184.573 where: short stacking energy: -82.400 Base-Backbone interact. energy: -1.149 local terms energy: -87.756788 where: bonds (distance) C4'-P energy: -17.671 bonds (distance) P-C4' energy: -14.761 flat angles C4'-P-C4' energy: -18.926 flat angles P-C4'-P energy: -10.709 tors. eta vs tors. theta energy: -25.690 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: 1, replica: 5 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -301.594363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.594363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.993922 (E_RNA) where: Base-Base interactions energy: -206.291 where: short stacking energy: -88.596 Base-Backbone interact. energy: -0.098 local terms energy: -95.605729 where: bonds (distance) C4'-P energy: -16.498 bonds (distance) P-C4' energy: -19.242 flat angles C4'-P-C4' energy: -21.017 flat angles P-C4'-P energy: -12.438 tors. eta vs tors. theta energy: -26.411 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -295.616872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.616872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.135768 (E_RNA) where: Base-Base interactions energy: -202.684 where: short stacking energy: -86.754 Base-Backbone interact. energy: -0.266 local terms energy: -93.185645 where: bonds (distance) C4'-P energy: -14.234 bonds (distance) P-C4' energy: -16.981 flat angles C4'-P-C4' energy: -18.924 flat angles P-C4'-P energy: -12.564 tors. eta vs tors. theta energy: -30.484 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -293.833220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.833220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.111562 (E_RNA) where: Base-Base interactions energy: -201.298 where: short stacking energy: -94.290 Base-Backbone interact. energy: 1.712 local terms energy: -94.525513 where: bonds (distance) C4'-P energy: -17.193 bonds (distance) P-C4' energy: -17.657 flat angles C4'-P-C4' energy: -20.991 flat angles P-C4'-P energy: -15.807 tors. eta vs tors. theta energy: -22.878 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -293.318330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.318330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.325181 (E_RNA) where: Base-Base interactions energy: -198.506 where: short stacking energy: -81.221 Base-Backbone interact. energy: 0.269 local terms energy: -95.088944 where: bonds (distance) C4'-P energy: -17.675 bonds (distance) P-C4' energy: -18.529 flat angles C4'-P-C4' energy: -15.397 flat angles P-C4'-P energy: -16.393 tors. eta vs tors. theta energy: -27.095 Dist. restrs. and SS energy: 0.007 (S_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: 476 Temperature: 1.100000 Total energy: -286.089778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.089778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.173666 (E_RNA) where: Base-Base interactions energy: -198.690 where: short stacking energy: -81.928 Base-Backbone interact. energy: -0.042 local terms energy: -87.441404 where: bonds (distance) C4'-P energy: -17.943 bonds (distance) P-C4' energy: -14.374 flat angles C4'-P-C4' energy: -18.502 flat angles P-C4'-P energy: -12.004 tors. eta vs tors. theta energy: -24.618 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: 7 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -287.850135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.850135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.000105 (E_RNA) where: Base-Base interactions energy: -196.938 where: short stacking energy: -85.676 Base-Backbone interact. energy: -0.778 local terms energy: -90.284679 where: bonds (distance) C4'-P energy: -17.029 bonds (distance) P-C4' energy: -16.713 flat angles C4'-P-C4' energy: -19.651 flat angles P-C4'-P energy: -9.158 tors. eta vs tors. theta energy: -27.733 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -273.474780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.474780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.747044 (E_RNA) where: Base-Base interactions energy: -189.228 where: short stacking energy: -82.982 Base-Backbone interact. energy: -0.018 local terms energy: -84.501615 where: bonds (distance) C4'-P energy: -15.083 bonds (distance) P-C4' energy: -16.759 flat angles C4'-P-C4' energy: -17.809 flat angles P-C4'-P energy: -12.053 tors. eta vs tors. theta energy: -22.798 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: 6 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -271.974115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.974115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.123245 (E_RNA) where: Base-Base interactions energy: -184.582 where: short stacking energy: -74.508 Base-Backbone interact. energy: 0.030 local terms energy: -87.571294 where: bonds (distance) C4'-P energy: -17.831 bonds (distance) P-C4' energy: -16.577 flat angles C4'-P-C4' energy: -16.364 flat angles P-C4'-P energy: -14.883 tors. eta vs tors. theta energy: -21.917 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -270.243710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.243710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.802258 (E_RNA) where: Base-Base interactions energy: -181.243 where: short stacking energy: -80.033 Base-Backbone interact. energy: -0.742 local terms energy: -88.817119 where: bonds (distance) C4'-P energy: -16.424 bonds (distance) P-C4' energy: -15.958 flat angles C4'-P-C4' energy: -19.890 flat angles P-C4'-P energy: -12.430 tors. eta vs tors. theta energy: -24.115 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: 8 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -260.788795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.788795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.003199 (E_RNA) where: Base-Base interactions energy: -179.353 where: short stacking energy: -73.203 Base-Backbone interact. energy: -0.281 local terms energy: -81.368953 where: bonds (distance) C4'-P energy: -18.672 bonds (distance) P-C4' energy: -8.388 flat angles C4'-P-C4' energy: -18.209 flat angles P-C4'-P energy: -11.986 tors. eta vs tors. theta energy: -24.113 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: 1, replica: 5 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -303.750837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.750837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.840872 (E_RNA) where: Base-Base interactions energy: -203.934 where: short stacking energy: -89.884 Base-Backbone interact. energy: -0.321 local terms energy: -99.586451 where: bonds (distance) C4'-P energy: -18.618 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -20.639 flat angles P-C4'-P energy: -12.283 tors. eta vs tors. theta energy: -27.431 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -298.044931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.044931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.185973 (E_RNA) where: Base-Base interactions energy: -210.845 where: short stacking energy: -88.707 Base-Backbone interact. energy: -0.019 local terms energy: -87.321733 where: bonds (distance) C4'-P energy: -15.567 bonds (distance) P-C4' energy: -17.384 flat angles C4'-P-C4' energy: -15.866 flat angles P-C4'-P energy: -11.790 tors. eta vs tors. theta energy: -26.713 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -285.538640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.538640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.806685 (E_RNA) where: Base-Base interactions energy: -192.123 where: short stacking energy: -82.392 Base-Backbone interact. energy: 1.431 local terms energy: -95.115419 where: bonds (distance) C4'-P energy: -17.940 bonds (distance) P-C4' energy: -18.500 flat angles C4'-P-C4' energy: -18.658 flat angles P-C4'-P energy: -15.023 tors. eta vs tors. theta energy: -24.995 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -292.279701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.279701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.524114 (E_RNA) where: Base-Base interactions energy: -198.515 where: short stacking energy: -86.256 Base-Backbone interact. energy: 0.804 local terms energy: -94.813318 where: bonds (distance) C4'-P energy: -16.097 bonds (distance) P-C4' energy: -19.929 flat angles C4'-P-C4' energy: -19.338 flat angles P-C4'-P energy: -12.111 tors. eta vs tors. theta energy: -27.338 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -285.887476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.887476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.892083 (E_RNA) where: Base-Base interactions energy: -195.784 where: short stacking energy: -81.204 Base-Backbone interact. energy: -0.315 local terms energy: -89.793638 where: bonds (distance) C4'-P energy: -16.544 bonds (distance) P-C4' energy: -20.566 flat angles C4'-P-C4' energy: -16.895 flat angles P-C4'-P energy: -12.207 tors. eta vs tors. theta energy: -23.581 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -278.025357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.025357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.280149 (E_RNA) where: Base-Base interactions energy: -189.293 where: short stacking energy: -81.180 Base-Backbone interact. energy: -0.639 local terms energy: -88.347978 where: bonds (distance) C4'-P energy: -18.424 bonds (distance) P-C4' energy: -15.034 flat angles C4'-P-C4' energy: -17.023 flat angles P-C4'-P energy: -9.443 tors. eta vs tors. theta energy: -28.424 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -279.469732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.469732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.664407 (E_RNA) where: Base-Base interactions energy: -194.374 where: short stacking energy: -85.724 Base-Backbone interact. energy: -0.096 local terms energy: -85.194448 where: bonds (distance) C4'-P energy: -13.592 bonds (distance) P-C4' energy: -16.613 flat angles C4'-P-C4' energy: -17.818 flat angles P-C4'-P energy: -9.956 tors. eta vs tors. theta energy: -27.214 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -278.307290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.307290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.414406 (E_RNA) where: Base-Base interactions energy: -190.077 where: short stacking energy: -77.405 Base-Backbone interact. energy: -0.015 local terms energy: -88.322625 where: bonds (distance) C4'-P energy: -13.648 bonds (distance) P-C4' energy: -16.733 flat angles C4'-P-C4' energy: -19.296 flat angles P-C4'-P energy: -12.651 tors. eta vs tors. theta energy: -25.995 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: 2 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -272.886091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.886091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.179961 (E_RNA) where: Base-Base interactions energy: -187.625 where: short stacking energy: -76.327 Base-Backbone interact. energy: -0.002 local terms energy: -85.552249 where: bonds (distance) C4'-P energy: -12.396 bonds (distance) P-C4' energy: -20.771 flat angles C4'-P-C4' energy: -18.059 flat angles P-C4'-P energy: -7.601 tors. eta vs tors. theta energy: -26.726 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: 8 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -262.525603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.525603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.674396 (E_RNA) where: Base-Base interactions energy: -186.917 where: short stacking energy: -83.843 Base-Backbone interact. energy: -0.011 local terms energy: -75.745969 where: bonds (distance) C4'-P energy: -12.164 bonds (distance) P-C4' energy: -9.752 flat angles C4'-P-C4' energy: -16.222 flat angles P-C4'-P energy: -12.137 tors. eta vs tors. theta energy: -25.471 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -301.333849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.333849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.371117 (E_RNA) where: Base-Base interactions energy: -211.076 where: short stacking energy: -88.444 Base-Backbone interact. energy: -0.008 local terms energy: -90.287243 where: bonds (distance) C4'-P energy: -19.330 bonds (distance) P-C4' energy: -15.040 flat angles C4'-P-C4' energy: -15.786 flat angles P-C4'-P energy: -13.018 tors. eta vs tors. theta energy: -27.113 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -296.611307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.611307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.744622 (E_RNA) where: Base-Base interactions energy: -202.576 where: short stacking energy: -90.339 Base-Backbone interact. energy: -0.490 local terms energy: -93.678982 where: bonds (distance) C4'-P energy: -16.266 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -22.494 flat angles P-C4'-P energy: -8.523 tors. eta vs tors. theta energy: -27.355 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -292.408565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.408565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.458313 (E_RNA) where: Base-Base interactions energy: -200.871 where: short stacking energy: -88.561 Base-Backbone interact. energy: -0.133 local terms energy: -91.453913 where: bonds (distance) C4'-P energy: -17.804 bonds (distance) P-C4' energy: -19.684 flat angles C4'-P-C4' energy: -15.815 flat angles P-C4'-P energy: -9.255 tors. eta vs tors. theta energy: -28.896 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -289.581918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.581918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.790410 (E_RNA) where: Base-Base interactions energy: -205.354 where: short stacking energy: -88.510 Base-Backbone interact. energy: 1.318 local terms energy: -85.755001 where: bonds (distance) C4'-P energy: -14.393 bonds (distance) P-C4' energy: -16.408 flat angles C4'-P-C4' energy: -18.571 flat angles P-C4'-P energy: -13.649 tors. eta vs tors. theta energy: -22.734 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: 1 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -283.138642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.138642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.668266 (E_RNA) where: Base-Base interactions energy: -196.396 where: short stacking energy: -91.646 Base-Backbone interact. energy: -0.248 local terms energy: -87.024722 where: bonds (distance) C4'-P energy: -15.897 bonds (distance) P-C4' energy: -14.137 flat angles C4'-P-C4' energy: -17.440 flat angles P-C4'-P energy: -12.725 tors. eta vs tors. theta energy: -26.826 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -281.281926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.281926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.462141 (E_RNA) where: Base-Base interactions energy: -190.569 where: short stacking energy: -82.323 Base-Backbone interact. energy: -0.694 local terms energy: -90.199056 where: bonds (distance) C4'-P energy: -16.966 bonds (distance) P-C4' energy: -16.439 flat angles C4'-P-C4' energy: -18.908 flat angles P-C4'-P energy: -9.737 tors. eta vs tors. theta energy: -28.149 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -266.079916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.079916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.258048 (E_RNA) where: Base-Base interactions energy: -190.196 where: short stacking energy: -77.465 Base-Backbone interact. energy: -0.011 local terms energy: -76.051055 where: bonds (distance) C4'-P energy: -9.705 bonds (distance) P-C4' energy: -16.436 flat angles C4'-P-C4' energy: -16.760 flat angles P-C4'-P energy: -12.003 tors. eta vs tors. theta energy: -21.147 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: 478 Temperature: 1.250000 Total energy: -277.719213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.719213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.831828 (E_RNA) where: Base-Base interactions energy: -194.173 where: short stacking energy: -88.828 Base-Backbone interact. energy: -0.008 local terms energy: -83.651499 where: bonds (distance) C4'-P energy: -15.219 bonds (distance) P-C4' energy: -16.799 flat angles C4'-P-C4' energy: -14.394 flat angles P-C4'-P energy: -12.306 tors. eta vs tors. theta energy: -24.933 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: 9, replica: 8 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -275.488266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.488266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.817713 (E_RNA) where: Base-Base interactions energy: -189.502 where: short stacking energy: -87.379 Base-Backbone interact. energy: -0.148 local terms energy: -86.168592 where: bonds (distance) C4'-P energy: -12.460 bonds (distance) P-C4' energy: -15.013 flat angles C4'-P-C4' energy: -21.561 flat angles P-C4'-P energy: -11.959 tors. eta vs tors. theta energy: -25.175 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: 2 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -260.142564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.142564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.453044 (E_RNA) where: Base-Base interactions energy: -192.834 where: short stacking energy: -77.676 Base-Backbone interact. energy: -0.601 local terms energy: -67.018012 where: bonds (distance) C4'-P energy: -9.354 bonds (distance) P-C4' energy: -14.662 flat angles C4'-P-C4' energy: -18.200 flat angles P-C4'-P energy: -2.307 tors. eta vs tors. theta energy: -22.494 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -301.809789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.809789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.988295 (E_RNA) where: Base-Base interactions energy: -200.252 where: short stacking energy: -83.782 Base-Backbone interact. energy: -0.113 local terms energy: -101.622498 where: bonds (distance) C4'-P energy: -16.047 bonds (distance) P-C4' energy: -19.488 flat angles C4'-P-C4' energy: -22.492 flat angles P-C4'-P energy: -17.344 tors. eta vs tors. theta energy: -26.252 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -297.411881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.411881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.709682 (E_RNA) where: Base-Base interactions energy: -198.329 where: short stacking energy: -89.564 Base-Backbone interact. energy: -0.392 local terms energy: -98.988779 where: bonds (distance) C4'-P energy: -18.345 bonds (distance) P-C4' energy: -20.164 flat angles C4'-P-C4' energy: -20.004 flat angles P-C4'-P energy: -11.514 tors. eta vs tors. theta energy: -28.962 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -297.213266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.213266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.264405 (E_RNA) where: Base-Base interactions energy: -200.250 where: short stacking energy: -85.179 Base-Backbone interact. energy: -0.003 local terms energy: -97.012094 where: bonds (distance) C4'-P energy: -17.173 bonds (distance) P-C4' energy: -16.441 flat angles C4'-P-C4' energy: -19.556 flat angles P-C4'-P energy: -16.614 tors. eta vs tors. theta energy: -27.227 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: 1 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -283.426787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.426787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.586194 (E_RNA) where: Base-Base interactions energy: -197.364 where: short stacking energy: -83.710 Base-Backbone interact. energy: -0.589 local terms energy: -85.633242 where: bonds (distance) C4'-P energy: -14.011 bonds (distance) P-C4' energy: -15.324 flat angles C4'-P-C4' energy: -17.774 flat angles P-C4'-P energy: -9.283 tors. eta vs tors. theta energy: -29.241 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -280.364867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.364867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.638194 (E_RNA) where: Base-Base interactions energy: -195.808 where: short stacking energy: -86.211 Base-Backbone interact. energy: -0.292 local terms energy: -84.537300 where: bonds (distance) C4'-P energy: -14.176 bonds (distance) P-C4' energy: -15.287 flat angles C4'-P-C4' energy: -20.106 flat angles P-C4'-P energy: -9.878 tors. eta vs tors. theta energy: -25.090 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: 6 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -277.464192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.464192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.052932 (E_RNA) where: Base-Base interactions energy: -184.925 where: short stacking energy: -79.890 Base-Backbone interact. energy: -0.017 local terms energy: -93.110852 where: bonds (distance) C4'-P energy: -16.234 bonds (distance) P-C4' energy: -20.824 flat angles C4'-P-C4' energy: -15.574 flat angles P-C4'-P energy: -12.122 tors. eta vs tors. theta energy: -28.357 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: 7, replica: 7 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -282.368500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.368500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.549536 (E_RNA) where: Base-Base interactions energy: -194.839 where: short stacking energy: -82.889 Base-Backbone interact. energy: -0.905 local terms energy: -86.804962 where: bonds (distance) C4'-P energy: -17.211 bonds (distance) P-C4' energy: -14.977 flat angles C4'-P-C4' energy: -17.360 flat angles P-C4'-P energy: -9.764 tors. eta vs tors. theta energy: -27.492 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: 8, replica: 3 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -269.612974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.612974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.864807 (E_RNA) where: Base-Base interactions energy: -187.337 where: short stacking energy: -79.915 Base-Backbone interact. energy: 1.167 local terms energy: -83.695241 where: bonds (distance) C4'-P energy: -14.097 bonds (distance) P-C4' energy: -18.341 flat angles C4'-P-C4' energy: -16.731 flat angles P-C4'-P energy: -13.580 tors. eta vs tors. theta energy: -20.946 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -277.877231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.877231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.987496 (E_RNA) where: Base-Base interactions energy: -185.200 where: short stacking energy: -74.252 Base-Backbone interact. energy: -0.013 local terms energy: -92.774473 where: bonds (distance) C4'-P energy: -18.623 bonds (distance) P-C4' energy: -17.654 flat angles C4'-P-C4' energy: -20.888 flat angles P-C4'-P energy: -13.236 tors. eta vs tors. theta energy: -22.372 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -248.404357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.404357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.787655 (E_RNA) where: Base-Base interactions energy: -176.559 where: short stacking energy: -74.744 Base-Backbone interact. energy: -0.263 local terms energy: -71.965984 where: bonds (distance) C4'-P energy: -10.451 bonds (distance) P-C4' energy: -12.897 flat angles C4'-P-C4' energy: -11.431 flat angles P-C4'-P energy: -10.790 tors. eta vs tors. theta energy: -26.397 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -302.373332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.373332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.475165 (E_RNA) where: Base-Base interactions energy: -205.108 where: short stacking energy: -94.932 Base-Backbone interact. energy: -0.579 local terms energy: -96.788716 where: bonds (distance) C4'-P energy: -16.822 bonds (distance) P-C4' energy: -19.233 flat angles C4'-P-C4' energy: -19.434 flat angles P-C4'-P energy: -14.724 tors. eta vs tors. theta energy: -26.577 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -303.309539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.309539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.359506 (E_RNA) where: Base-Base interactions energy: -217.073 where: short stacking energy: -92.203 Base-Backbone interact. energy: -0.001 local terms energy: -86.286290 where: bonds (distance) C4'-P energy: -14.255 bonds (distance) P-C4' energy: -18.370 flat angles C4'-P-C4' energy: -20.086 flat angles P-C4'-P energy: -9.471 tors. eta vs tors. theta energy: -24.104 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -298.616723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.616723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.663327 (E_RNA) where: Base-Base interactions energy: -208.601 where: short stacking energy: -86.467 Base-Backbone interact. energy: -0.218 local terms energy: -89.844493 where: bonds (distance) C4'-P energy: -19.356 bonds (distance) P-C4' energy: -16.405 flat angles C4'-P-C4' energy: -18.607 flat angles P-C4'-P energy: -11.059 tors. eta vs tors. theta energy: -24.419 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -292.767310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.767310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.858103 (E_RNA) where: Base-Base interactions energy: -204.692 where: short stacking energy: -87.010 Base-Backbone interact. energy: -0.083 local terms energy: -88.083494 where: bonds (distance) C4'-P energy: -15.300 bonds (distance) P-C4' energy: -15.592 flat angles C4'-P-C4' energy: -19.955 flat angles P-C4'-P energy: -8.821 tors. eta vs tors. theta energy: -28.415 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -283.598987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.598987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.027182 (E_RNA) where: Base-Base interactions energy: -194.692 where: short stacking energy: -85.627 Base-Backbone interact. energy: 0.059 local terms energy: -89.394690 where: bonds (distance) C4'-P energy: -14.493 bonds (distance) P-C4' energy: -16.888 flat angles C4'-P-C4' energy: -17.507 flat angles P-C4'-P energy: -15.165 tors. eta vs tors. theta energy: -25.342 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: 6, replica: 4 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -279.639525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.639525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.639525 (E_RNA) where: Base-Base interactions energy: -200.719 where: short stacking energy: -86.303 Base-Backbone interact. energy: -0.023 local terms energy: -78.898079 where: bonds (distance) C4'-P energy: -15.270 bonds (distance) P-C4' energy: -12.345 flat angles C4'-P-C4' energy: -16.468 flat angles P-C4'-P energy: -12.857 tors. eta vs tors. theta energy: -21.958 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: 7, replica: 3 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -281.576054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.576054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.623880 (E_RNA) where: Base-Base interactions energy: -196.092 where: short stacking energy: -82.939 Base-Backbone interact. energy: 1.543 local terms energy: -87.074599 where: bonds (distance) C4'-P energy: -11.394 bonds (distance) P-C4' energy: -18.025 flat angles C4'-P-C4' energy: -19.533 flat angles P-C4'-P energy: -11.644 tors. eta vs tors. theta energy: -26.478 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: 8, replica: 7 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -271.791043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.791043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.017918 (E_RNA) where: Base-Base interactions energy: -183.268 where: short stacking energy: -79.481 Base-Backbone interact. energy: -0.263 local terms energy: -88.486693 where: bonds (distance) C4'-P energy: -12.615 bonds (distance) P-C4' energy: -19.386 flat angles C4'-P-C4' energy: -18.842 flat angles P-C4'-P energy: -13.423 tors. eta vs tors. theta energy: -24.220 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -265.965659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.965659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.309450 (E_RNA) where: Base-Base interactions energy: -181.441 where: short stacking energy: -78.611 Base-Backbone interact. energy: -0.220 local terms energy: -84.648388 where: bonds (distance) C4'-P energy: -16.407 bonds (distance) P-C4' energy: -14.626 flat angles C4'-P-C4' energy: -19.540 flat angles P-C4'-P energy: -9.171 tors. eta vs tors. theta energy: -24.905 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -255.571525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.571525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.820448 (E_RNA) where: Base-Base interactions energy: -171.081 where: short stacking energy: -69.455 Base-Backbone interact. energy: -0.255 local terms energy: -84.484027 where: bonds (distance) C4'-P energy: -10.043 bonds (distance) P-C4' energy: -18.256 flat angles C4'-P-C4' energy: -19.334 flat angles P-C4'-P energy: -13.235 tors. eta vs tors. theta energy: -23.616 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -302.940997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.940997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.962556 (E_RNA) where: Base-Base interactions energy: -210.440 where: short stacking energy: -96.441 Base-Backbone interact. energy: -0.044 local terms energy: -92.478844 where: bonds (distance) C4'-P energy: -17.331 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -17.539 flat angles P-C4'-P energy: -11.476 tors. eta vs tors. theta energy: -27.493 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -296.102669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.102669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.502207 (E_RNA) where: Base-Base interactions energy: -205.501 where: short stacking energy: -90.059 Base-Backbone interact. energy: -1.046 local terms energy: -89.955294 where: bonds (distance) C4'-P energy: -13.973 bonds (distance) P-C4' energy: -18.747 flat angles C4'-P-C4' energy: -18.701 flat angles P-C4'-P energy: -11.442 tors. eta vs tors. theta energy: -27.093 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -296.063798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.063798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.103403 (E_RNA) where: Base-Base interactions energy: -202.112 where: short stacking energy: -88.783 Base-Backbone interact. energy: -0.077 local terms energy: -93.913937 where: bonds (distance) C4'-P energy: -18.531 bonds (distance) P-C4' energy: -17.643 flat angles C4'-P-C4' energy: -18.944 flat angles P-C4'-P energy: -10.450 tors. eta vs tors. theta energy: -28.345 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: 1 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -293.519673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.519673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.567633 (E_RNA) where: Base-Base interactions energy: -202.305 where: short stacking energy: -85.332 Base-Backbone interact. energy: -0.043 local terms energy: -91.220075 where: bonds (distance) C4'-P energy: -17.429 bonds (distance) P-C4' energy: -18.482 flat angles C4'-P-C4' energy: -16.909 flat angles P-C4'-P energy: -10.249 tors. eta vs tors. theta energy: -28.150 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -285.763148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.763148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.816318 (E_RNA) where: Base-Base interactions energy: -208.045 where: short stacking energy: -88.115 Base-Backbone interact. energy: -0.292 local terms energy: -77.479202 where: bonds (distance) C4'-P energy: -12.872 bonds (distance) P-C4' energy: -14.046 flat angles C4'-P-C4' energy: -19.242 flat angles P-C4'-P energy: -8.432 tors. eta vs tors. theta energy: -22.887 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -275.437364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.437364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.103722 (E_RNA) where: Base-Base interactions energy: -190.357 where: short stacking energy: -85.622 Base-Backbone interact. energy: -0.002 local terms energy: -85.744683 where: bonds (distance) C4'-P energy: -16.445 bonds (distance) P-C4' energy: -15.452 flat angles C4'-P-C4' energy: -20.196 flat angles P-C4'-P energy: -6.660 tors. eta vs tors. theta energy: -26.992 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -282.060627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.060627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.102907 (E_RNA) where: Base-Base interactions energy: -194.469 where: short stacking energy: -81.956 Base-Backbone interact. energy: -0.704 local terms energy: -86.929676 where: bonds (distance) C4'-P energy: -18.147 bonds (distance) P-C4' energy: -9.973 flat angles C4'-P-C4' energy: -19.703 flat angles P-C4'-P energy: -12.296 tors. eta vs tors. theta energy: -26.810 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -272.009670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.009670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.066938 (E_RNA) where: Base-Base interactions energy: -182.703 where: short stacking energy: -82.394 Base-Backbone interact. energy: -0.057 local terms energy: -89.306843 where: bonds (distance) C4'-P energy: -15.650 bonds (distance) P-C4' energy: -17.235 flat angles C4'-P-C4' energy: -17.215 flat angles P-C4'-P energy: -15.173 tors. eta vs tors. theta energy: -24.034 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: 9, replica: 7 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -270.741588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.741588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.941950 (E_RNA) where: Base-Base interactions energy: -189.223 where: short stacking energy: -78.539 Base-Backbone interact. energy: 0.849 local terms energy: -82.567791 where: bonds (distance) C4'-P energy: -11.092 bonds (distance) P-C4' energy: -17.355 flat angles C4'-P-C4' energy: -17.870 flat angles P-C4'-P energy: -13.631 tors. eta vs tors. theta energy: -22.619 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -265.593813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.593813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.849594 (E_RNA) where: Base-Base interactions energy: -179.481 where: short stacking energy: -73.295 Base-Backbone interact. energy: -0.045 local terms energy: -86.323560 where: bonds (distance) C4'-P energy: -14.584 bonds (distance) P-C4' energy: -18.843 flat angles C4'-P-C4' energy: -15.495 flat angles P-C4'-P energy: -13.394 tors. eta vs tors. theta energy: -24.007 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -302.601529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.601529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.616594 (E_RNA) where: Base-Base interactions energy: -209.197 where: short stacking energy: -89.732 Base-Backbone interact. energy: 0.369 local terms energy: -93.788574 where: bonds (distance) C4'-P energy: -14.566 bonds (distance) P-C4' energy: -20.275 flat angles C4'-P-C4' energy: -20.360 flat angles P-C4'-P energy: -13.104 tors. eta vs tors. theta energy: -25.484 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -295.981945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.981945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.083508 (E_RNA) where: Base-Base interactions energy: -207.377 where: short stacking energy: -88.348 Base-Backbone interact. energy: -0.123 local terms energy: -88.583101 where: bonds (distance) C4'-P energy: -16.658 bonds (distance) P-C4' energy: -17.834 flat angles C4'-P-C4' energy: -17.568 flat angles P-C4'-P energy: -8.854 tors. eta vs tors. theta energy: -27.669 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: 482 Temperature: 1.000000 Total energy: -296.036177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.036177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.130535 (E_RNA) where: Base-Base interactions energy: -206.496 where: short stacking energy: -87.613 Base-Backbone interact. energy: -0.666 local terms energy: -88.968732 where: bonds (distance) C4'-P energy: -14.267 bonds (distance) P-C4' energy: -16.177 flat angles C4'-P-C4' energy: -18.558 flat angles P-C4'-P energy: -12.526 tors. eta vs tors. theta energy: -27.440 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -292.101756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.101756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.141125 (E_RNA) where: Base-Base interactions energy: -200.991 where: short stacking energy: -85.065 Base-Backbone interact. energy: -0.001 local terms energy: -91.149410 where: bonds (distance) C4'-P energy: -20.490 bonds (distance) P-C4' energy: -16.799 flat angles C4'-P-C4' energy: -18.818 flat angles P-C4'-P energy: -7.857 tors. eta vs tors. theta energy: -27.185 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -286.240991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.240991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.306893 (E_RNA) where: Base-Base interactions energy: -197.116 where: short stacking energy: -85.171 Base-Backbone interact. energy: -0.144 local terms energy: -89.047366 where: bonds (distance) C4'-P energy: -17.198 bonds (distance) P-C4' energy: -16.748 flat angles C4'-P-C4' energy: -18.243 flat angles P-C4'-P energy: -8.790 tors. eta vs tors. theta energy: -28.068 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: 6, replica: 6 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -279.327929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.327929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.490067 (E_RNA) where: Base-Base interactions energy: -188.659 where: short stacking energy: -80.179 Base-Backbone interact. energy: 1.115 local terms energy: -91.946209 where: bonds (distance) C4'-P energy: -19.844 bonds (distance) P-C4' energy: -17.844 flat angles C4'-P-C4' energy: -16.512 flat angles P-C4'-P energy: -12.423 tors. eta vs tors. theta energy: -25.324 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: 482 Temperature: 1.200000 Total energy: -280.142680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.142680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.241259 (E_RNA) where: Base-Base interactions energy: -193.148 where: short stacking energy: -88.291 Base-Backbone interact. energy: -0.042 local terms energy: -87.051911 where: bonds (distance) C4'-P energy: -15.343 bonds (distance) P-C4' energy: -18.505 flat angles C4'-P-C4' energy: -19.121 flat angles P-C4'-P energy: -10.847 tors. eta vs tors. theta energy: -23.235 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -274.663649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.663649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.010180 (E_RNA) where: Base-Base interactions energy: -193.700 where: short stacking energy: -80.465 Base-Backbone interact. energy: -0.618 local terms energy: -80.692625 where: bonds (distance) C4'-P energy: -13.435 bonds (distance) P-C4' energy: -14.926 flat angles C4'-P-C4' energy: -18.121 flat angles P-C4'-P energy: -11.358 tors. eta vs tors. theta energy: -22.853 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: 2 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -266.150687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.150687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.541870 (E_RNA) where: Base-Base interactions energy: -181.761 where: short stacking energy: -80.969 Base-Backbone interact. energy: 0.461 local terms energy: -85.242411 where: bonds (distance) C4'-P energy: -13.733 bonds (distance) P-C4' energy: -10.164 flat angles C4'-P-C4' energy: -18.176 flat angles P-C4'-P energy: -15.943 tors. eta vs tors. theta energy: -27.226 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -251.489569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.489569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.861397 (E_RNA) where: Base-Base interactions energy: -166.943 where: short stacking energy: -68.933 Base-Backbone interact. energy: -0.001 local terms energy: -84.916854 where: bonds (distance) C4'-P energy: -17.836 bonds (distance) P-C4' energy: -16.918 flat angles C4'-P-C4' energy: -17.162 flat angles P-C4'-P energy: -8.880 tors. eta vs tors. theta energy: -24.122 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: 9 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -297.302713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.302713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.444442 (E_RNA) where: Base-Base interactions energy: -202.362 where: short stacking energy: -93.750 Base-Backbone interact. energy: -0.102 local terms energy: -94.980525 where: bonds (distance) C4'-P energy: -16.536 bonds (distance) P-C4' energy: -17.568 flat angles C4'-P-C4' energy: -21.594 flat angles P-C4'-P energy: -12.262 tors. eta vs tors. theta energy: -27.019 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -297.561896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.561896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.684101 (E_RNA) where: Base-Base interactions energy: -204.783 where: short stacking energy: -88.352 Base-Backbone interact. energy: -0.290 local terms energy: -92.611714 where: bonds (distance) C4'-P energy: -18.208 bonds (distance) P-C4' energy: -16.683 flat angles C4'-P-C4' energy: -20.714 flat angles P-C4'-P energy: -12.203 tors. eta vs tors. theta energy: -24.804 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -297.377719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.377719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.404987 (E_RNA) where: Base-Base interactions energy: -205.954 where: short stacking energy: -92.896 Base-Backbone interact. energy: -0.003 local terms energy: -91.447870 where: bonds (distance) C4'-P energy: -16.672 bonds (distance) P-C4' energy: -17.157 flat angles C4'-P-C4' energy: -18.926 flat angles P-C4'-P energy: -11.159 tors. eta vs tors. theta energy: -27.533 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: 4 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -294.462939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.462939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.544811 (E_RNA) where: Base-Base interactions energy: -202.330 where: short stacking energy: -90.640 Base-Backbone interact. energy: -0.001 local terms energy: -92.213791 where: bonds (distance) C4'-P energy: -20.216 bonds (distance) P-C4' energy: -11.577 flat angles C4'-P-C4' energy: -22.128 flat angles P-C4'-P energy: -11.464 tors. eta vs tors. theta energy: -26.829 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -287.838619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.838619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.875676 (E_RNA) where: Base-Base interactions energy: -191.411 where: short stacking energy: -84.708 Base-Backbone interact. energy: -0.109 local terms energy: -96.356232 where: bonds (distance) C4'-P energy: -15.803 bonds (distance) P-C4' energy: -19.133 flat angles C4'-P-C4' energy: -22.058 flat angles P-C4'-P energy: -12.716 tors. eta vs tors. theta energy: -26.646 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -284.297429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.297429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.720149 (E_RNA) where: Base-Base interactions energy: -194.775 where: short stacking energy: -83.068 Base-Backbone interact. energy: -0.002 local terms energy: -89.943153 where: bonds (distance) C4'-P energy: -18.031 bonds (distance) P-C4' energy: -16.176 flat angles C4'-P-C4' energy: -19.156 flat angles P-C4'-P energy: -10.970 tors. eta vs tors. theta energy: -25.610 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -271.122464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.122464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.440604 (E_RNA) where: Base-Base interactions energy: -188.536 where: short stacking energy: -78.314 Base-Backbone interact. energy: -0.000 local terms energy: -82.903841 where: bonds (distance) C4'-P energy: -18.178 bonds (distance) P-C4' energy: -14.930 flat angles C4'-P-C4' energy: -16.538 flat angles P-C4'-P energy: -11.637 tors. eta vs tors. theta energy: -21.621 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -275.338349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.338349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.672839 (E_RNA) where: Base-Base interactions energy: -192.181 where: short stacking energy: -82.412 Base-Backbone interact. energy: -0.177 local terms energy: -83.314160 where: bonds (distance) C4'-P energy: -11.386 bonds (distance) P-C4' energy: -16.131 flat angles C4'-P-C4' energy: -18.751 flat angles P-C4'-P energy: -12.775 tors. eta vs tors. theta energy: -24.271 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -264.986458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.986458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.540017 (E_RNA) where: Base-Base interactions energy: -183.390 where: short stacking energy: -79.332 Base-Backbone interact. energy: -0.181 local terms energy: -81.968440 where: bonds (distance) C4'-P energy: -13.013 bonds (distance) P-C4' energy: -14.206 flat angles C4'-P-C4' energy: -17.191 flat angles P-C4'-P energy: -12.992 tors. eta vs tors. theta energy: -24.566 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -268.354605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.354605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.595503 (E_RNA) where: Base-Base interactions energy: -185.943 where: short stacking energy: -78.736 Base-Backbone interact. energy: -0.463 local terms energy: -82.189450 where: bonds (distance) C4'-P energy: -16.180 bonds (distance) P-C4' energy: -17.247 flat angles C4'-P-C4' energy: -13.512 flat angles P-C4'-P energy: -10.252 tors. eta vs tors. theta energy: -24.998 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: 1 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -299.803710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.803710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.861922 (E_RNA) where: Base-Base interactions energy: -208.270 where: short stacking energy: -89.565 Base-Backbone interact. energy: -0.097 local terms energy: -91.494127 where: bonds (distance) C4'-P energy: -17.396 bonds (distance) P-C4' energy: -16.843 flat angles C4'-P-C4' energy: -18.016 flat angles P-C4'-P energy: -13.465 tors. eta vs tors. theta energy: -25.775 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: 2, replica: 9 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -300.435744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.435744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.666068 (E_RNA) where: Base-Base interactions energy: -203.381 where: short stacking energy: -90.126 Base-Backbone interact. energy: -0.080 local terms energy: -97.205447 where: bonds (distance) C4'-P energy: -16.439 bonds (distance) P-C4' energy: -18.382 flat angles C4'-P-C4' energy: -20.668 flat angles P-C4'-P energy: -14.432 tors. eta vs tors. theta energy: -27.284 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -295.208427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.208427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.462621 (E_RNA) where: Base-Base interactions energy: -200.676 where: short stacking energy: -89.314 Base-Backbone interact. energy: -0.071 local terms energy: -94.714870 where: bonds (distance) C4'-P energy: -18.565 bonds (distance) P-C4' energy: -20.219 flat angles C4'-P-C4' energy: -18.262 flat angles P-C4'-P energy: -11.768 tors. eta vs tors. theta energy: -25.900 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -298.442993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.442993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.517482 (E_RNA) where: Base-Base interactions energy: -208.115 where: short stacking energy: -90.868 Base-Backbone interact. energy: -0.108 local terms energy: -90.294521 where: bonds (distance) C4'-P energy: -18.035 bonds (distance) P-C4' energy: -16.274 flat angles C4'-P-C4' energy: -16.600 flat angles P-C4'-P energy: -12.135 tors. eta vs tors. theta energy: -27.249 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -285.198597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.198597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.709147 (E_RNA) where: Base-Base interactions energy: -195.429 where: short stacking energy: -89.226 Base-Backbone interact. energy: -0.095 local terms energy: -90.185162 where: bonds (distance) C4'-P energy: -13.741 bonds (distance) P-C4' energy: -18.738 flat angles C4'-P-C4' energy: -17.283 flat angles P-C4'-P energy: -14.470 tors. eta vs tors. theta energy: -25.954 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -289.508822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.508822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.809841 (E_RNA) where: Base-Base interactions energy: -199.998 where: short stacking energy: -84.773 Base-Backbone interact. energy: -0.462 local terms energy: -89.350171 where: bonds (distance) C4'-P energy: -16.068 bonds (distance) P-C4' energy: -13.030 flat angles C4'-P-C4' energy: -20.016 flat angles P-C4'-P energy: -15.236 tors. eta vs tors. theta energy: -25.000 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: 484 Temperature: 1.200000 Total energy: -282.442219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.442219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.631679 (E_RNA) where: Base-Base interactions energy: -191.769 where: short stacking energy: -82.574 Base-Backbone interact. energy: -0.086 local terms energy: -90.775884 where: bonds (distance) C4'-P energy: -14.981 bonds (distance) P-C4' energy: -19.563 flat angles C4'-P-C4' energy: -17.018 flat angles P-C4'-P energy: -12.194 tors. eta vs tors. theta energy: -27.019 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: 8, replica: 6 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -270.367253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.367253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.033681 (E_RNA) where: Base-Base interactions energy: -176.637 where: short stacking energy: -81.028 Base-Backbone interact. energy: -0.000 local terms energy: -94.396146 where: bonds (distance) C4'-P energy: -19.786 bonds (distance) P-C4' energy: -19.858 flat angles C4'-P-C4' energy: -16.788 flat angles P-C4'-P energy: -12.450 tors. eta vs tors. theta energy: -25.514 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -272.147824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.147824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.250302 (E_RNA) where: Base-Base interactions energy: -183.587 where: short stacking energy: -72.740 Base-Backbone interact. energy: -0.090 local terms energy: -88.573319 where: bonds (distance) C4'-P energy: -19.480 bonds (distance) P-C4' energy: -17.973 flat angles C4'-P-C4' energy: -16.907 flat angles P-C4'-P energy: -9.666 tors. eta vs tors. theta energy: -24.547 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -268.085463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.085463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.439713 (E_RNA) where: Base-Base interactions energy: -187.532 where: short stacking energy: -81.262 Base-Backbone interact. energy: -0.008 local terms energy: -80.900495 where: bonds (distance) C4'-P energy: -11.536 bonds (distance) P-C4' energy: -16.784 flat angles C4'-P-C4' energy: -16.070 flat angles P-C4'-P energy: -9.000 tors. eta vs tors. theta energy: -27.511 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -298.505420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.505420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.775124 (E_RNA) where: Base-Base interactions energy: -207.471 where: short stacking energy: -88.138 Base-Backbone interact. energy: -0.008 local terms energy: -91.296442 where: bonds (distance) C4'-P energy: -17.189 bonds (distance) P-C4' energy: -18.685 flat angles C4'-P-C4' energy: -19.477 flat angles P-C4'-P energy: -11.204 tors. eta vs tors. theta energy: -24.741 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -295.649378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.649378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.829464 (E_RNA) where: Base-Base interactions energy: -203.171 where: short stacking energy: -85.032 Base-Backbone interact. energy: 0.178 local terms energy: -92.837153 where: bonds (distance) C4'-P energy: -18.576 bonds (distance) P-C4' energy: -18.669 flat angles C4'-P-C4' energy: -18.108 flat angles P-C4'-P energy: -14.159 tors. eta vs tors. theta energy: -23.325 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -292.251384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.251384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.413406 (E_RNA) where: Base-Base interactions energy: -197.496 where: short stacking energy: -83.840 Base-Backbone interact. energy: -0.000 local terms energy: -94.917614 where: bonds (distance) C4'-P energy: -20.668 bonds (distance) P-C4' energy: -13.498 flat angles C4'-P-C4' energy: -18.318 flat angles P-C4'-P energy: -15.322 tors. eta vs tors. theta energy: -27.112 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -291.859274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.859274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.916661 (E_RNA) where: Base-Base interactions energy: -197.816 where: short stacking energy: -85.443 Base-Backbone interact. energy: -0.101 local terms energy: -93.999612 where: bonds (distance) C4'-P energy: -19.719 bonds (distance) P-C4' energy: -15.454 flat angles C4'-P-C4' energy: -19.745 flat angles P-C4'-P energy: -11.544 tors. eta vs tors. theta energy: -27.538 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: 4 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -287.621955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.621955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.721408 (E_RNA) where: Base-Base interactions energy: -189.305 where: short stacking energy: -80.429 Base-Backbone interact. energy: -0.093 local terms energy: -98.323361 where: bonds (distance) C4'-P energy: -17.543 bonds (distance) P-C4' energy: -20.842 flat angles C4'-P-C4' energy: -19.137 flat angles P-C4'-P energy: -13.856 tors. eta vs tors. theta energy: -26.945 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: 6, replica: 2 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -278.842766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.842766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.995474 (E_RNA) where: Base-Base interactions energy: -193.693 where: short stacking energy: -81.628 Base-Backbone interact. energy: -0.002 local terms energy: -85.300479 where: bonds (distance) C4'-P energy: -15.609 bonds (distance) P-C4' energy: -17.604 flat angles C4'-P-C4' energy: -14.989 flat angles P-C4'-P energy: -12.239 tors. eta vs tors. theta energy: -24.860 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -276.654600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.654600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.844370 (E_RNA) where: Base-Base interactions energy: -186.860 where: short stacking energy: -77.448 Base-Backbone interact. energy: -0.002 local terms energy: -89.982029 where: bonds (distance) C4'-P energy: -19.019 bonds (distance) P-C4' energy: -19.009 flat angles C4'-P-C4' energy: -16.639 flat angles P-C4'-P energy: -10.776 tors. eta vs tors. theta energy: -24.540 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -270.363242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.363242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.608365 (E_RNA) where: Base-Base interactions energy: -181.586 where: short stacking energy: -77.484 Base-Backbone interact. energy: -0.015 local terms energy: -89.007887 where: bonds (distance) C4'-P energy: -17.575 bonds (distance) P-C4' energy: -16.274 flat angles C4'-P-C4' energy: -20.693 flat angles P-C4'-P energy: -9.620 tors. eta vs tors. theta energy: -24.845 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: 9, replica: 6 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -280.127393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.127393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.411357 (E_RNA) where: Base-Base interactions energy: -193.414 where: short stacking energy: -80.505 Base-Backbone interact. energy: 1.243 local terms energy: -88.240260 where: bonds (distance) C4'-P energy: -15.704 bonds (distance) P-C4' energy: -17.683 flat angles C4'-P-C4' energy: -18.722 flat angles P-C4'-P energy: -9.486 tors. eta vs tors. theta energy: -26.645 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -257.985906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.985906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.330552 (E_RNA) where: Base-Base interactions energy: -184.045 where: short stacking energy: -77.796 Base-Backbone interact. energy: -0.111 local terms energy: -74.173945 where: bonds (distance) C4'-P energy: -11.726 bonds (distance) P-C4' energy: -14.945 flat angles C4'-P-C4' energy: -13.249 flat angles P-C4'-P energy: -8.174 tors. eta vs tors. theta energy: -26.081 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: 10 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -314.226306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.226306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.306974 (E_RNA) where: Base-Base interactions energy: -214.546 where: short stacking energy: -93.883 Base-Backbone interact. energy: -0.032 local terms energy: -99.729728 where: bonds (distance) C4'-P energy: -17.113 bonds (distance) P-C4' energy: -22.477 flat angles C4'-P-C4' energy: -20.839 flat angles P-C4'-P energy: -12.240 tors. eta vs tors. theta energy: -27.061 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -301.089469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.089469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.116426 (E_RNA) where: Base-Base interactions energy: -206.486 where: short stacking energy: -87.706 Base-Backbone interact. energy: 0.579 local terms energy: -95.209418 where: bonds (distance) C4'-P energy: -17.857 bonds (distance) P-C4' energy: -15.094 flat angles C4'-P-C4' energy: -20.080 flat angles P-C4'-P energy: -14.599 tors. eta vs tors. theta energy: -27.579 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -295.009543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.009543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.026786 (E_RNA) where: Base-Base interactions energy: -212.459 where: short stacking energy: -94.068 Base-Backbone interact. energy: -0.009 local terms energy: -82.558198 where: bonds (distance) C4'-P energy: -13.969 bonds (distance) P-C4' energy: -14.788 flat angles C4'-P-C4' energy: -18.799 flat angles P-C4'-P energy: -9.715 tors. eta vs tors. theta energy: -25.288 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -290.384634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.384634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.446669 (E_RNA) where: Base-Base interactions energy: -198.631 where: short stacking energy: -84.345 Base-Backbone interact. energy: -0.213 local terms energy: -91.601975 where: bonds (distance) C4'-P energy: -15.842 bonds (distance) P-C4' energy: -17.033 flat angles C4'-P-C4' energy: -19.057 flat angles P-C4'-P energy: -13.973 tors. eta vs tors. theta energy: -25.697 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: 2 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -285.006123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.006123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.190554 (E_RNA) where: Base-Base interactions energy: -196.200 where: short stacking energy: -83.783 Base-Backbone interact. energy: -0.001 local terms energy: -88.990174 where: bonds (distance) C4'-P energy: -15.617 bonds (distance) P-C4' energy: -17.726 flat angles C4'-P-C4' energy: -17.923 flat angles P-C4'-P energy: -16.259 tors. eta vs tors. theta energy: -21.465 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: 4 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -280.557561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.557561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.629810 (E_RNA) where: Base-Base interactions energy: -200.105 where: short stacking energy: -85.005 Base-Backbone interact. energy: -0.630 local terms energy: -79.894433 where: bonds (distance) C4'-P energy: -14.912 bonds (distance) P-C4' energy: -16.592 flat angles C4'-P-C4' energy: -16.356 flat angles P-C4'-P energy: -3.933 tors. eta vs tors. theta energy: -28.101 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -280.230107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.230107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.662053 (E_RNA) where: Base-Base interactions energy: -197.201 where: short stacking energy: -84.484 Base-Backbone interact. energy: -0.099 local terms energy: -83.361959 where: bonds (distance) C4'-P energy: -13.866 bonds (distance) P-C4' energy: -18.153 flat angles C4'-P-C4' energy: -16.733 flat angles P-C4'-P energy: -9.058 tors. eta vs tors. theta energy: -25.552 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -271.776613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.776613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.902893 (E_RNA) where: Base-Base interactions energy: -187.641 where: short stacking energy: -80.241 Base-Backbone interact. energy: -0.061 local terms energy: -84.200938 where: bonds (distance) C4'-P energy: -15.489 bonds (distance) P-C4' energy: -16.381 flat angles C4'-P-C4' energy: -17.331 flat angles P-C4'-P energy: -8.934 tors. eta vs tors. theta energy: -26.067 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -268.675182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.675182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.243573 (E_RNA) where: Base-Base interactions energy: -190.603 where: short stacking energy: -80.221 Base-Backbone interact. energy: -0.002 local terms energy: -78.638579 where: bonds (distance) C4'-P energy: -14.450 bonds (distance) P-C4' energy: -15.021 flat angles C4'-P-C4' energy: -14.982 flat angles P-C4'-P energy: -8.082 tors. eta vs tors. theta energy: -26.103 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -264.959579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.959579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.069100 (E_RNA) where: Base-Base interactions energy: -186.624 where: short stacking energy: -77.899 Base-Backbone interact. energy: -0.052 local terms energy: -78.393192 where: bonds (distance) C4'-P energy: -14.688 bonds (distance) P-C4' energy: -13.835 flat angles C4'-P-C4' energy: -11.568 flat angles P-C4'-P energy: -13.827 tors. eta vs tors. theta energy: -24.475 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -305.306040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.306040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.616080 (E_RNA) where: Base-Base interactions energy: -200.069 where: short stacking energy: -82.498 Base-Backbone interact. energy: -0.001 local terms energy: -105.546065 where: bonds (distance) C4'-P energy: -20.158 bonds (distance) P-C4' energy: -20.834 flat angles C4'-P-C4' energy: -21.781 flat angles P-C4'-P energy: -17.309 tors. eta vs tors. theta energy: -25.464 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -298.078265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.078265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.145784 (E_RNA) where: Base-Base interactions energy: -201.976 where: short stacking energy: -85.173 Base-Backbone interact. energy: -0.618 local terms energy: -95.551390 where: bonds (distance) C4'-P energy: -18.598 bonds (distance) P-C4' energy: -19.048 flat angles C4'-P-C4' energy: -20.144 flat angles P-C4'-P energy: -11.947 tors. eta vs tors. theta energy: -25.815 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -305.801325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.801325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.863173 (E_RNA) where: Base-Base interactions energy: -209.647 where: short stacking energy: -90.349 Base-Backbone interact. energy: 0.140 local terms energy: -96.356251 where: bonds (distance) C4'-P energy: -18.390 bonds (distance) P-C4' energy: -17.787 flat angles C4'-P-C4' energy: -18.929 flat angles P-C4'-P energy: -14.816 tors. eta vs tors. theta energy: -26.435 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -297.191566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.191566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.235848 (E_RNA) where: Base-Base interactions energy: -213.071 where: short stacking energy: -93.565 Base-Backbone interact. energy: -0.085 local terms energy: -84.079333 where: bonds (distance) C4'-P energy: -14.855 bonds (distance) P-C4' energy: -16.801 flat angles C4'-P-C4' energy: -16.032 flat angles P-C4'-P energy: -8.578 tors. eta vs tors. theta energy: -27.814 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: 9 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -290.125313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.125313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.741936 (E_RNA) where: Base-Base interactions energy: -197.905 where: short stacking energy: -86.938 Base-Backbone interact. energy: -0.038 local terms energy: -92.799764 where: bonds (distance) C4'-P energy: -15.145 bonds (distance) P-C4' energy: -18.424 flat angles C4'-P-C4' energy: -18.569 flat angles P-C4'-P energy: -14.154 tors. eta vs tors. theta energy: -26.508 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -286.943779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.943779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.320360 (E_RNA) where: Base-Base interactions energy: -192.566 where: short stacking energy: -82.401 Base-Backbone interact. energy: -0.007 local terms energy: -94.748082 where: bonds (distance) C4'-P energy: -14.802 bonds (distance) P-C4' energy: -20.827 flat angles C4'-P-C4' energy: -19.388 flat angles P-C4'-P energy: -10.977 tors. eta vs tors. theta energy: -28.755 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: 7, replica: 5 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -275.892618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.892618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.245022 (E_RNA) where: Base-Base interactions energy: -184.486 where: short stacking energy: -79.094 Base-Backbone interact. energy: -0.393 local terms energy: -91.366332 where: bonds (distance) C4'-P energy: -17.120 bonds (distance) P-C4' energy: -18.396 flat angles C4'-P-C4' energy: -20.038 flat angles P-C4'-P energy: -13.391 tors. eta vs tors. theta energy: -22.421 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -269.863063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.863063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.058326 (E_RNA) where: Base-Base interactions energy: -185.186 where: short stacking energy: -83.753 Base-Backbone interact. energy: -0.164 local terms energy: -84.708637 where: bonds (distance) C4'-P energy: -15.567 bonds (distance) P-C4' energy: -16.515 flat angles C4'-P-C4' energy: -15.914 flat angles P-C4'-P energy: -11.363 tors. eta vs tors. theta energy: -25.349 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -271.201869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.201869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.538685 (E_RNA) where: Base-Base interactions energy: -180.408 where: short stacking energy: -78.994 Base-Backbone interact. energy: -0.577 local terms energy: -90.553427 where: bonds (distance) C4'-P energy: -16.527 bonds (distance) P-C4' energy: -16.716 flat angles C4'-P-C4' energy: -18.848 flat angles P-C4'-P energy: -12.486 tors. eta vs tors. theta energy: -25.976 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: 10, replica: 3 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -267.059435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.059435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.555469 (E_RNA) where: Base-Base interactions energy: -181.587 where: short stacking energy: -79.527 Base-Backbone interact. energy: -0.008 local terms energy: -85.960915 where: bonds (distance) C4'-P energy: -15.960 bonds (distance) P-C4' energy: -17.366 flat angles C4'-P-C4' energy: -15.445 flat angles P-C4'-P energy: -11.774 tors. eta vs tors. theta energy: -25.416 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -298.148719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.148719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.192379 (E_RNA) where: Base-Base interactions energy: -208.221 where: short stacking energy: -91.150 Base-Backbone interact. energy: -0.406 local terms energy: -89.565511 where: bonds (distance) C4'-P energy: -19.727 bonds (distance) P-C4' energy: -13.748 flat angles C4'-P-C4' energy: -18.479 flat angles P-C4'-P energy: -12.594 tors. eta vs tors. theta energy: -25.017 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -294.649977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.649977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.693515 (E_RNA) where: Base-Base interactions energy: -194.015 where: short stacking energy: -80.684 Base-Backbone interact. energy: -0.280 local terms energy: -100.398586 where: bonds (distance) C4'-P energy: -17.604 bonds (distance) P-C4' energy: -19.063 flat angles C4'-P-C4' energy: -21.745 flat angles P-C4'-P energy: -16.088 tors. eta vs tors. theta energy: -25.899 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: 1 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -293.573981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.573981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.688682 (E_RNA) where: Base-Base interactions energy: -200.941 where: short stacking energy: -86.487 Base-Backbone interact. energy: -0.005 local terms energy: -92.742537 where: bonds (distance) C4'-P energy: -16.316 bonds (distance) P-C4' energy: -19.150 flat angles C4'-P-C4' energy: -20.123 flat angles P-C4'-P energy: -8.079 tors. eta vs tors. theta energy: -29.073 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -296.542188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.542188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.885105 (E_RNA) where: Base-Base interactions energy: -199.523 where: short stacking energy: -89.107 Base-Backbone interact. energy: -0.192 local terms energy: -97.170014 where: bonds (distance) C4'-P energy: -17.638 bonds (distance) P-C4' energy: -18.466 flat angles C4'-P-C4' energy: -21.252 flat angles P-C4'-P energy: -10.803 tors. eta vs tors. theta energy: -29.010 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: 9 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -287.909541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.909541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.019569 (E_RNA) where: Base-Base interactions energy: -192.360 where: short stacking energy: -81.758 Base-Backbone interact. energy: 0.040 local terms energy: -95.698725 where: bonds (distance) C4'-P energy: -18.217 bonds (distance) P-C4' energy: -18.966 flat angles C4'-P-C4' energy: -20.509 flat angles P-C4'-P energy: -12.737 tors. eta vs tors. theta energy: -25.269 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: 4 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -283.302256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.302256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.515114 (E_RNA) where: Base-Base interactions energy: -191.330 where: short stacking energy: -82.937 Base-Backbone interact. energy: -0.008 local terms energy: -92.177247 where: bonds (distance) C4'-P energy: -14.657 bonds (distance) P-C4' energy: -18.382 flat angles C4'-P-C4' energy: -20.084 flat angles P-C4'-P energy: -14.576 tors. eta vs tors. theta energy: -24.478 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -278.903066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.903066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.029457 (E_RNA) where: Base-Base interactions energy: -194.024 where: short stacking energy: -83.259 Base-Backbone interact. energy: -0.133 local terms energy: -84.872407 where: bonds (distance) C4'-P energy: -17.012 bonds (distance) P-C4' energy: -11.995 flat angles C4'-P-C4' energy: -15.758 flat angles P-C4'-P energy: -13.248 tors. eta vs tors. theta energy: -26.859 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -280.377259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.377259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.644450 (E_RNA) where: Base-Base interactions energy: -196.030 where: short stacking energy: -85.666 Base-Backbone interact. energy: -0.026 local terms energy: -84.588456 where: bonds (distance) C4'-P energy: -9.957 bonds (distance) P-C4' energy: -20.265 flat angles C4'-P-C4' energy: -17.201 flat angles P-C4'-P energy: -12.143 tors. eta vs tors. theta energy: -25.022 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -271.923822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.923822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.972040 (E_RNA) where: Base-Base interactions energy: -189.863 where: short stacking energy: -76.234 Base-Backbone interact. energy: -0.042 local terms energy: -82.066361 where: bonds (distance) C4'-P energy: -14.792 bonds (distance) P-C4' energy: -13.587 flat angles C4'-P-C4' energy: -15.790 flat angles P-C4'-P energy: -15.352 tors. eta vs tors. theta energy: -22.545 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: 10, replica: 7 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -223.162808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.162808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.695092 (E_RNA) where: Base-Base interactions energy: -151.218 where: short stacking energy: -64.092 Base-Backbone interact. energy: -0.131 local terms energy: -76.346229 where: bonds (distance) C4'-P energy: -19.550 bonds (distance) P-C4' energy: -15.600 flat angles C4'-P-C4' energy: -14.769 flat angles P-C4'-P energy: -6.048 tors. eta vs tors. theta energy: -20.379 Dist. restrs. and SS energy: 4.532 (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: 8 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -303.116755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.116755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.304423 (E_RNA) where: Base-Base interactions energy: -211.775 where: short stacking energy: -94.587 Base-Backbone interact. energy: -0.124 local terms energy: -91.405286 where: bonds (distance) C4'-P energy: -16.983 bonds (distance) P-C4' energy: -19.623 flat angles C4'-P-C4' energy: -18.797 flat angles P-C4'-P energy: -11.051 tors. eta vs tors. theta energy: -24.951 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -297.151001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.151001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.215005 (E_RNA) where: Base-Base interactions energy: -205.977 where: short stacking energy: -87.782 Base-Backbone interact. energy: -0.042 local terms energy: -91.195862 where: bonds (distance) C4'-P energy: -15.704 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -19.840 flat angles P-C4'-P energy: -9.470 tors. eta vs tors. theta energy: -25.316 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -291.217048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.217048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.274471 (E_RNA) where: Base-Base interactions energy: -207.823 where: short stacking energy: -92.304 Base-Backbone interact. energy: -0.048 local terms energy: -83.403086 where: bonds (distance) C4'-P energy: -15.063 bonds (distance) P-C4' energy: -13.955 flat angles C4'-P-C4' energy: -14.597 flat angles P-C4'-P energy: -10.752 tors. eta vs tors. theta energy: -29.036 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: 9 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -290.340981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.340981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.557303 (E_RNA) where: Base-Base interactions energy: -194.556 where: short stacking energy: -87.063 Base-Backbone interact. energy: -0.347 local terms energy: -95.654385 where: bonds (distance) C4'-P energy: -16.714 bonds (distance) P-C4' energy: -18.624 flat angles C4'-P-C4' energy: -19.416 flat angles P-C4'-P energy: -13.235 tors. eta vs tors. theta energy: -27.666 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: 2 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -291.986185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.986185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.017475 (E_RNA) where: Base-Base interactions energy: -199.613 where: short stacking energy: -89.186 Base-Backbone interact. energy: -0.002 local terms energy: -92.401957 where: bonds (distance) C4'-P energy: -15.965 bonds (distance) P-C4' energy: -16.094 flat angles C4'-P-C4' energy: -17.623 flat angles P-C4'-P energy: -15.167 tors. eta vs tors. theta energy: -27.553 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -279.997373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.997373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.309473 (E_RNA) where: Base-Base interactions energy: -193.255 where: short stacking energy: -85.523 Base-Backbone interact. energy: -0.687 local terms energy: -86.367093 where: bonds (distance) C4'-P energy: -14.239 bonds (distance) P-C4' energy: -17.187 flat angles C4'-P-C4' energy: -17.967 flat angles P-C4'-P energy: -12.035 tors. eta vs tors. theta energy: -24.938 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: 6 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -285.121023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.121023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.206141 (E_RNA) where: Base-Base interactions energy: -197.063 where: short stacking energy: -82.740 Base-Backbone interact. energy: -0.322 local terms energy: -87.820722 where: bonds (distance) C4'-P energy: -15.518 bonds (distance) P-C4' energy: -18.225 flat angles C4'-P-C4' energy: -17.622 flat angles P-C4'-P energy: -7.894 tors. eta vs tors. theta energy: -28.562 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -274.171949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.171949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.575788 (E_RNA) where: Base-Base interactions energy: -189.105 where: short stacking energy: -74.057 Base-Backbone interact. energy: -0.002 local terms energy: -85.468551 where: bonds (distance) C4'-P energy: -14.317 bonds (distance) P-C4' energy: -17.695 flat angles C4'-P-C4' energy: -16.231 flat angles P-C4'-P energy: -12.917 tors. eta vs tors. theta energy: -24.307 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: 5 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -265.994442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.994442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.363103 (E_RNA) where: Base-Base interactions energy: -188.172 where: short stacking energy: -80.728 Base-Backbone interact. energy: -0.029 local terms energy: -78.161763 where: bonds (distance) C4'-P energy: -11.611 bonds (distance) P-C4' energy: -13.955 flat angles C4'-P-C4' energy: -17.225 flat angles P-C4'-P energy: -10.406 tors. eta vs tors. theta energy: -24.965 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -250.672797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.672797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.786456 (E_RNA) where: Base-Base interactions energy: -180.803 where: short stacking energy: -76.127 Base-Backbone interact. energy: -0.223 local terms energy: -69.760131 where: bonds (distance) C4'-P energy: -9.461 bonds (distance) P-C4' energy: -12.647 flat angles C4'-P-C4' energy: -13.993 flat angles P-C4'-P energy: -9.753 tors. eta vs tors. theta energy: -23.907 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: 1 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -298.897667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.897667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.071586 (E_RNA) where: Base-Base interactions energy: -207.359 where: short stacking energy: -84.110 Base-Backbone interact. energy: -0.017 local terms energy: -91.695746 where: bonds (distance) C4'-P energy: -14.888 bonds (distance) P-C4' energy: -19.692 flat angles C4'-P-C4' energy: -19.706 flat angles P-C4'-P energy: -12.430 tors. eta vs tors. theta energy: -24.980 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -300.019034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.019034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.152477 (E_RNA) where: Base-Base interactions energy: -210.177 where: short stacking energy: -92.958 Base-Backbone interact. energy: -0.005 local terms energy: -89.971413 where: bonds (distance) C4'-P energy: -20.303 bonds (distance) P-C4' energy: -18.507 flat angles C4'-P-C4' energy: -17.232 flat angles P-C4'-P energy: -8.595 tors. eta vs tors. theta energy: -25.335 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -289.334612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.334612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.910944 (E_RNA) where: Base-Base interactions energy: -200.552 where: short stacking energy: -82.962 Base-Backbone interact. energy: 0.505 local terms energy: -89.863389 where: bonds (distance) C4'-P energy: -17.054 bonds (distance) P-C4' energy: -18.468 flat angles C4'-P-C4' energy: -19.455 flat angles P-C4'-P energy: -12.934 tors. eta vs tors. theta energy: -21.953 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: 4, replica: 10 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -292.214913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.214913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.244176 (E_RNA) where: Base-Base interactions energy: -208.663 where: short stacking energy: -86.696 Base-Backbone interact. energy: -0.045 local terms energy: -83.536895 where: bonds (distance) C4'-P energy: -18.085 bonds (distance) P-C4' energy: -9.666 flat angles C4'-P-C4' energy: -17.326 flat angles P-C4'-P energy: -10.586 tors. eta vs tors. theta energy: -27.874 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: 5, replica: 4 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -286.103835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.103835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.250653 (E_RNA) where: Base-Base interactions energy: -191.774 where: short stacking energy: -79.275 Base-Backbone interact. energy: -0.098 local terms energy: -94.378524 where: bonds (distance) C4'-P energy: -14.776 bonds (distance) P-C4' energy: -18.738 flat angles C4'-P-C4' energy: -20.502 flat angles P-C4'-P energy: -12.118 tors. eta vs tors. theta energy: -28.245 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: 2 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -284.291092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.291092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.423760 (E_RNA) where: Base-Base interactions energy: -196.944 where: short stacking energy: -82.660 Base-Backbone interact. energy: -0.013 local terms energy: -87.466744 where: bonds (distance) C4'-P energy: -12.164 bonds (distance) P-C4' energy: -17.964 flat angles C4'-P-C4' energy: -19.423 flat angles P-C4'-P energy: -13.972 tors. eta vs tors. theta energy: -23.944 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -276.450086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.450086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.686180 (E_RNA) where: Base-Base interactions energy: -185.924 where: short stacking energy: -78.575 Base-Backbone interact. energy: 1.440 local terms energy: -92.202003 where: bonds (distance) C4'-P energy: -16.507 bonds (distance) P-C4' energy: -16.136 flat angles C4'-P-C4' energy: -17.164 flat angles P-C4'-P energy: -14.321 tors. eta vs tors. theta energy: -28.075 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -270.118369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.118369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.582191 (E_RNA) where: Base-Base interactions energy: -191.419 where: short stacking energy: -80.904 Base-Backbone interact. energy: 0.042 local terms energy: -79.204852 where: bonds (distance) C4'-P energy: -18.096 bonds (distance) P-C4' energy: -10.000 flat angles C4'-P-C4' energy: -17.101 flat angles P-C4'-P energy: -8.405 tors. eta vs tors. theta energy: -25.602 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -266.158791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.158791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.224542 (E_RNA) where: Base-Base interactions energy: -177.381 where: short stacking energy: -70.462 Base-Backbone interact. energy: -0.026 local terms energy: -88.817436 where: bonds (distance) C4'-P energy: -15.928 bonds (distance) P-C4' energy: -17.486 flat angles C4'-P-C4' energy: -18.066 flat angles P-C4'-P energy: -13.306 tors. eta vs tors. theta energy: -24.032 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: 10, replica: 5 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -257.169194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.169194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.213194 (E_RNA) where: Base-Base interactions energy: -179.416 where: short stacking energy: -77.008 Base-Backbone interact. energy: -0.001 local terms energy: -77.795695 where: bonds (distance) C4'-P energy: -12.247 bonds (distance) P-C4' energy: -16.539 flat angles C4'-P-C4' energy: -18.222 flat angles P-C4'-P energy: -6.035 tors. eta vs tors. theta energy: -24.753 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: 1, replica: 1 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -301.122774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.122774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.335339 (E_RNA) where: Base-Base interactions energy: -202.500 where: short stacking energy: -88.370 Base-Backbone interact. energy: -0.001 local terms energy: -98.833480 where: bonds (distance) C4'-P energy: -18.482 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -18.323 flat angles P-C4'-P energy: -14.158 tors. eta vs tors. theta energy: -26.786 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: 8 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -295.034593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.034593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.080693 (E_RNA) where: Base-Base interactions energy: -211.528 where: short stacking energy: -94.440 Base-Backbone interact. energy: -0.134 local terms energy: -83.418154 where: bonds (distance) C4'-P energy: -14.047 bonds (distance) P-C4' energy: -14.191 flat angles C4'-P-C4' energy: -19.079 flat angles P-C4'-P energy: -11.346 tors. eta vs tors. theta energy: -24.755 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -296.628903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.628903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.739348 (E_RNA) where: Base-Base interactions energy: -202.782 where: short stacking energy: -87.328 Base-Backbone interact. energy: 0.375 local terms energy: -94.332071 where: bonds (distance) C4'-P energy: -19.591 bonds (distance) P-C4' energy: -14.571 flat angles C4'-P-C4' energy: -19.084 flat angles P-C4'-P energy: -15.340 tors. eta vs tors. theta energy: -25.745 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -284.347851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.347851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.400350 (E_RNA) where: Base-Base interactions energy: -200.689 where: short stacking energy: -85.951 Base-Backbone interact. energy: -0.002 local terms energy: -83.708943 where: bonds (distance) C4'-P energy: -9.768 bonds (distance) P-C4' energy: -20.032 flat angles C4'-P-C4' energy: -16.411 flat angles P-C4'-P energy: -12.766 tors. eta vs tors. theta energy: -24.731 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: 4 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -287.920575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.920575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.089981 (E_RNA) where: Base-Base interactions energy: -202.094 where: short stacking energy: -89.777 Base-Backbone interact. energy: -0.001 local terms energy: -85.994811 where: bonds (distance) C4'-P energy: -18.316 bonds (distance) P-C4' energy: -15.256 flat angles C4'-P-C4' energy: -13.614 flat angles P-C4'-P energy: -12.554 tors. eta vs tors. theta energy: -26.255 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: 2 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -278.943455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.943455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.137153 (E_RNA) where: Base-Base interactions energy: -194.584 where: short stacking energy: -89.226 Base-Backbone interact. energy: -0.210 local terms energy: -84.342682 where: bonds (distance) C4'-P energy: -16.200 bonds (distance) P-C4' energy: -15.214 flat angles C4'-P-C4' energy: -19.244 flat angles P-C4'-P energy: -8.012 tors. eta vs tors. theta energy: -25.672 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -282.173953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.173953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.263930 (E_RNA) where: Base-Base interactions energy: -198.868 where: short stacking energy: -84.817 Base-Backbone interact. energy: -0.002 local terms energy: -83.393373 where: bonds (distance) C4'-P energy: -12.583 bonds (distance) P-C4' energy: -15.791 flat angles C4'-P-C4' energy: -17.121 flat angles P-C4'-P energy: -13.051 tors. eta vs tors. theta energy: -24.848 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: 3 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -262.327536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.327536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.380191 (E_RNA) where: Base-Base interactions energy: -185.315 where: short stacking energy: -80.764 Base-Backbone interact. energy: -0.045 local terms energy: -77.020766 where: bonds (distance) C4'-P energy: -16.221 bonds (distance) P-C4' energy: -12.556 flat angles C4'-P-C4' energy: -15.866 flat angles P-C4'-P energy: -10.722 tors. eta vs tors. theta energy: -21.657 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: 9, replica: 7 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -262.109256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.109256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.477417 (E_RNA) where: Base-Base interactions energy: -190.365 where: short stacking energy: -80.841 Base-Backbone interact. energy: -0.076 local terms energy: -72.036770 where: bonds (distance) C4'-P energy: -9.596 bonds (distance) P-C4' energy: -15.435 flat angles C4'-P-C4' energy: -15.073 flat angles P-C4'-P energy: -6.460 tors. eta vs tors. theta energy: -25.473 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -268.240155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.240155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.633755 (E_RNA) where: Base-Base interactions energy: -185.756 where: short stacking energy: -69.461 Base-Backbone interact. energy: -0.129 local terms energy: -82.748811 where: bonds (distance) C4'-P energy: -16.585 bonds (distance) P-C4' energy: -16.297 flat angles C4'-P-C4' energy: -16.935 flat angles P-C4'-P energy: -11.215 tors. eta vs tors. theta energy: -21.717 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -302.733764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.733764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.792892 (E_RNA) where: Base-Base interactions energy: -206.969 where: short stacking energy: -85.642 Base-Backbone interact. energy: -0.002 local terms energy: -95.822514 where: bonds (distance) C4'-P energy: -18.974 bonds (distance) P-C4' energy: -17.246 flat angles C4'-P-C4' energy: -18.993 flat angles P-C4'-P energy: -15.527 tors. eta vs tors. theta energy: -25.082 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: 1 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -297.675581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.675581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.807520 (E_RNA) where: Base-Base interactions energy: -208.575 where: short stacking energy: -86.530 Base-Backbone interact. energy: -0.282 local terms energy: -88.950627 where: bonds (distance) C4'-P energy: -15.986 bonds (distance) P-C4' energy: -18.541 flat angles C4'-P-C4' energy: -20.716 flat angles P-C4'-P energy: -7.894 tors. eta vs tors. theta energy: -25.814 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -287.713552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.713552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.236398 (E_RNA) where: Base-Base interactions energy: -199.528 where: short stacking energy: -86.493 Base-Backbone interact. energy: -0.050 local terms energy: -88.658016 where: bonds (distance) C4'-P energy: -10.112 bonds (distance) P-C4' energy: -21.206 flat angles C4'-P-C4' energy: -18.650 flat angles P-C4'-P energy: -14.079 tors. eta vs tors. theta energy: -24.611 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: 492 Temperature: 1.050000 Total energy: -292.473073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.473073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.725187 (E_RNA) where: Base-Base interactions energy: -202.903 where: short stacking energy: -87.592 Base-Backbone interact. energy: -0.138 local terms energy: -89.683938 where: bonds (distance) C4'-P energy: -18.200 bonds (distance) P-C4' energy: -16.981 flat angles C4'-P-C4' energy: -15.100 flat angles P-C4'-P energy: -10.415 tors. eta vs tors. theta energy: -28.988 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: 5, replica: 2 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -298.080329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.080329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.326282 (E_RNA) where: Base-Base interactions energy: -202.309 where: short stacking energy: -88.345 Base-Backbone interact. energy: -0.001 local terms energy: -96.016629 where: bonds (distance) C4'-P energy: -17.049 bonds (distance) P-C4' energy: -16.355 flat angles C4'-P-C4' energy: -20.316 flat angles P-C4'-P energy: -13.561 tors. eta vs tors. theta energy: -28.737 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -279.429368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.429368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.599444 (E_RNA) where: Base-Base interactions energy: -196.408 where: short stacking energy: -84.999 Base-Backbone interact. energy: 1.746 local terms energy: -84.936812 where: bonds (distance) C4'-P energy: -13.145 bonds (distance) P-C4' energy: -18.235 flat angles C4'-P-C4' energy: -17.919 flat angles P-C4'-P energy: -10.281 tors. eta vs tors. theta energy: -25.358 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -273.338239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.338239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.646003 (E_RNA) where: Base-Base interactions energy: -181.761 where: short stacking energy: -73.030 Base-Backbone interact. energy: -0.424 local terms energy: -91.460467 where: bonds (distance) C4'-P energy: -17.341 bonds (distance) P-C4' energy: -19.458 flat angles C4'-P-C4' energy: -18.973 flat angles P-C4'-P energy: -11.356 tors. eta vs tors. theta energy: -24.334 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -271.144576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.144576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.255639 (E_RNA) where: Base-Base interactions energy: -186.813 where: short stacking energy: -81.533 Base-Backbone interact. energy: -0.001 local terms energy: -84.441147 where: bonds (distance) C4'-P energy: -13.451 bonds (distance) P-C4' energy: -19.940 flat angles C4'-P-C4' energy: -17.399 flat angles P-C4'-P energy: -8.228 tors. eta vs tors. theta energy: -25.423 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -270.863915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.863915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.054867 (E_RNA) where: Base-Base interactions energy: -185.791 where: short stacking energy: -78.786 Base-Backbone interact. energy: -0.006 local terms energy: -85.257190 where: bonds (distance) C4'-P energy: -15.920 bonds (distance) P-C4' energy: -13.335 flat angles C4'-P-C4' energy: -17.482 flat angles P-C4'-P energy: -11.858 tors. eta vs tors. theta energy: -26.663 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -264.895929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.895929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.245822 (E_RNA) where: Base-Base interactions energy: -190.040 where: short stacking energy: -77.651 Base-Backbone interact. energy: -0.014 local terms energy: -75.191308 where: bonds (distance) C4'-P energy: -14.411 bonds (distance) P-C4' energy: -15.468 flat angles C4'-P-C4' energy: -14.526 flat angles P-C4'-P energy: -8.573 tors. eta vs tors. theta energy: -22.213 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: 1, replica: 8 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -300.672903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.672903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.009439 (E_RNA) where: Base-Base interactions energy: -202.954 where: short stacking energy: -85.745 Base-Backbone interact. energy: -0.072 local terms energy: -97.984352 where: bonds (distance) C4'-P energy: -19.777 bonds (distance) P-C4' energy: -20.689 flat angles C4'-P-C4' energy: -20.524 flat angles P-C4'-P energy: -11.025 tors. eta vs tors. theta energy: -25.969 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -286.058132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.058132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.409631 (E_RNA) where: Base-Base interactions energy: -192.041 where: short stacking energy: -81.878 Base-Backbone interact. energy: -0.098 local terms energy: -94.271352 where: bonds (distance) C4'-P energy: -16.264 bonds (distance) P-C4' energy: -20.482 flat angles C4'-P-C4' energy: -17.090 flat angles P-C4'-P energy: -14.933 tors. eta vs tors. theta energy: -25.502 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -291.964663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.964663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.126813 (E_RNA) where: Base-Base interactions energy: -203.164 where: short stacking energy: -88.315 Base-Backbone interact. energy: -0.212 local terms energy: -88.751374 where: bonds (distance) C4'-P energy: -18.296 bonds (distance) P-C4' energy: -14.920 flat angles C4'-P-C4' energy: -18.337 flat angles P-C4'-P energy: -11.258 tors. eta vs tors. theta energy: -25.941 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: 2 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -290.076927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.076927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.081824 (E_RNA) where: Base-Base interactions energy: -196.897 where: short stacking energy: -84.972 Base-Backbone interact. energy: -0.001 local terms energy: -93.183163 where: bonds (distance) C4'-P energy: -13.754 bonds (distance) P-C4' energy: -19.725 flat angles C4'-P-C4' energy: -20.418 flat angles P-C4'-P energy: -12.851 tors. eta vs tors. theta energy: -26.435 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -285.645877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.645877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.975306 (E_RNA) where: Base-Base interactions energy: -192.095 where: short stacking energy: -84.815 Base-Backbone interact. energy: -0.036 local terms energy: -93.844189 where: bonds (distance) C4'-P energy: -18.332 bonds (distance) P-C4' energy: -17.649 flat angles C4'-P-C4' energy: -21.251 flat angles P-C4'-P energy: -12.054 tors. eta vs tors. theta energy: -24.557 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: 6 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -278.453820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.453820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.734857 (E_RNA) where: Base-Base interactions energy: -196.202 where: short stacking energy: -86.766 Base-Backbone interact. energy: -0.006 local terms energy: -82.527044 where: bonds (distance) C4'-P energy: -17.144 bonds (distance) P-C4' energy: -12.167 flat angles C4'-P-C4' energy: -17.657 flat angles P-C4'-P energy: -10.556 tors. eta vs tors. theta energy: -25.003 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -275.843837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.843837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.070100 (E_RNA) where: Base-Base interactions energy: -188.546 where: short stacking energy: -75.621 Base-Backbone interact. energy: -0.757 local terms energy: -86.766961 where: bonds (distance) C4'-P energy: -8.044 bonds (distance) P-C4' energy: -18.850 flat angles C4'-P-C4' energy: -17.981 flat angles P-C4'-P energy: -14.245 tors. eta vs tors. theta energy: -27.646 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: 8, replica: 3 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -277.637654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.637654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.322404 (E_RNA) where: Base-Base interactions energy: -188.054 where: short stacking energy: -81.115 Base-Backbone interact. energy: -0.961 local terms energy: -89.306917 where: bonds (distance) C4'-P energy: -16.068 bonds (distance) P-C4' energy: -17.089 flat angles C4'-P-C4' energy: -17.262 flat angles P-C4'-P energy: -10.956 tors. eta vs tors. theta energy: -27.932 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -237.801622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.801622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.759850 (E_RNA) where: Base-Base interactions energy: -165.634 where: short stacking energy: -69.790 Base-Backbone interact. energy: 1.113 local terms energy: -74.238004 where: bonds (distance) C4'-P energy: -13.501 bonds (distance) P-C4' energy: -16.136 flat angles C4'-P-C4' energy: -17.191 flat angles P-C4'-P energy: -12.815 tors. eta vs tors. theta energy: -14.596 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -247.389732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.389732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.053853 (E_RNA) where: Base-Base interactions energy: -175.331 where: short stacking energy: -69.669 Base-Backbone interact. energy: -0.090 local terms energy: -72.633301 where: bonds (distance) C4'-P energy: -12.694 bonds (distance) P-C4' energy: -12.941 flat angles C4'-P-C4' energy: -12.430 flat angles P-C4'-P energy: -11.865 tors. eta vs tors. theta energy: -22.704 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -302.010613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.010613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.035949 (E_RNA) where: Base-Base interactions energy: -214.708 where: short stacking energy: -92.294 Base-Backbone interact. energy: -0.001 local terms energy: -87.326522 where: bonds (distance) C4'-P energy: -17.906 bonds (distance) P-C4' energy: -15.697 flat angles C4'-P-C4' energy: -19.020 flat angles P-C4'-P energy: -10.246 tors. eta vs tors. theta energy: -24.457 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -291.010484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.010484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.391986 (E_RNA) where: Base-Base interactions energy: -199.735 where: short stacking energy: -84.937 Base-Backbone interact. energy: -0.104 local terms energy: -91.552511 where: bonds (distance) C4'-P energy: -15.446 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -20.066 flat angles P-C4'-P energy: -14.329 tors. eta vs tors. theta energy: -22.853 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: 2 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -291.633065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.633065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.718746 (E_RNA) where: Base-Base interactions energy: -203.950 where: short stacking energy: -85.452 Base-Backbone interact. energy: -0.063 local terms energy: -87.705755 where: bonds (distance) C4'-P energy: -15.688 bonds (distance) P-C4' energy: -17.895 flat angles C4'-P-C4' energy: -16.944 flat angles P-C4'-P energy: -10.971 tors. eta vs tors. theta energy: -26.209 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -291.433687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.433687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.666026 (E_RNA) where: Base-Base interactions energy: -206.345 where: short stacking energy: -88.109 Base-Backbone interact. energy: -0.012 local terms energy: -85.309165 where: bonds (distance) C4'-P energy: -15.795 bonds (distance) P-C4' energy: -12.704 flat angles C4'-P-C4' energy: -17.099 flat angles P-C4'-P energy: -13.802 tors. eta vs tors. theta energy: -25.909 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -289.875925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.875925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.013321 (E_RNA) where: Base-Base interactions energy: -203.420 where: short stacking energy: -85.743 Base-Backbone interact. energy: -0.001 local terms energy: -86.592341 where: bonds (distance) C4'-P energy: -14.090 bonds (distance) P-C4' energy: -11.119 flat angles C4'-P-C4' energy: -18.466 flat angles P-C4'-P energy: -16.328 tors. eta vs tors. theta energy: -26.590 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -281.771976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.771976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.902987 (E_RNA) where: Base-Base interactions energy: -192.929 where: short stacking energy: -80.693 Base-Backbone interact. energy: -0.009 local terms energy: -88.965470 where: bonds (distance) C4'-P energy: -14.641 bonds (distance) P-C4' energy: -17.759 flat angles C4'-P-C4' energy: -18.725 flat angles P-C4'-P energy: -11.583 tors. eta vs tors. theta energy: -26.258 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -287.209162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.209162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.238619 (E_RNA) where: Base-Base interactions energy: -194.266 where: short stacking energy: -80.133 Base-Backbone interact. energy: -0.008 local terms energy: -92.965180 where: bonds (distance) C4'-P energy: -18.424 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -19.064 flat angles P-C4'-P energy: -10.866 tors. eta vs tors. theta energy: -25.989 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: 8, replica: 4 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -275.176346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.176346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.357899 (E_RNA) where: Base-Base interactions energy: -186.297 where: short stacking energy: -76.887 Base-Backbone interact. energy: -0.426 local terms energy: -88.634065 where: bonds (distance) C4'-P energy: -20.050 bonds (distance) P-C4' energy: -14.738 flat angles C4'-P-C4' energy: -17.166 flat angles P-C4'-P energy: -9.718 tors. eta vs tors. theta energy: -26.963 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -277.037315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.037315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.106340 (E_RNA) where: Base-Base interactions energy: -200.824 where: short stacking energy: -84.360 Base-Backbone interact. energy: -0.004 local terms energy: -76.278075 where: bonds (distance) C4'-P energy: -13.299 bonds (distance) P-C4' energy: -13.215 flat angles C4'-P-C4' energy: -14.777 flat angles P-C4'-P energy: -7.469 tors. eta vs tors. theta energy: -27.519 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: 10, replica: 7 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -218.331774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.331774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.514304 (E_RNA) where: Base-Base interactions energy: -147.440 where: short stacking energy: -61.584 Base-Backbone interact. energy: -0.165 local terms energy: -80.908534 where: bonds (distance) C4'-P energy: -13.704 bonds (distance) P-C4' energy: -15.241 flat angles C4'-P-C4' energy: -14.812 flat angles P-C4'-P energy: -11.590 tors. eta vs tors. theta energy: -25.561 Dist. restrs. and SS energy: 10.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -305.503630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.503630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.779519 (E_RNA) where: Base-Base interactions energy: -215.059 where: short stacking energy: -91.351 Base-Backbone interact. energy: -0.092 local terms energy: -90.628711 where: bonds (distance) C4'-P energy: -18.938 bonds (distance) P-C4' energy: -19.688 flat angles C4'-P-C4' energy: -16.922 flat angles P-C4'-P energy: -9.058 tors. eta vs tors. theta energy: -26.022 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -300.520506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.520506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.666990 (E_RNA) where: Base-Base interactions energy: -206.640 where: short stacking energy: -90.407 Base-Backbone interact. energy: -0.341 local terms energy: -93.685556 where: bonds (distance) C4'-P energy: -20.506 bonds (distance) P-C4' energy: -14.647 flat angles C4'-P-C4' energy: -19.674 flat angles P-C4'-P energy: -11.211 tors. eta vs tors. theta energy: -27.647 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -295.739847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.739847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.036097 (E_RNA) where: Base-Base interactions energy: -205.810 where: short stacking energy: -88.409 Base-Backbone interact. energy: -0.038 local terms energy: -90.187276 where: bonds (distance) C4'-P energy: -17.969 bonds (distance) P-C4' energy: -15.722 flat angles C4'-P-C4' energy: -18.310 flat angles P-C4'-P energy: -9.719 tors. eta vs tors. theta energy: -28.468 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -289.381073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.381073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.513197 (E_RNA) where: Base-Base interactions energy: -205.915 where: short stacking energy: -87.930 Base-Backbone interact. energy: -0.301 local terms energy: -83.297543 where: bonds (distance) C4'-P energy: -9.737 bonds (distance) P-C4' energy: -18.150 flat angles C4'-P-C4' energy: -18.000 flat angles P-C4'-P energy: -11.858 tors. eta vs tors. theta energy: -25.553 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -286.162084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.162084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.286893 (E_RNA) where: Base-Base interactions energy: -199.988 where: short stacking energy: -88.039 Base-Backbone interact. energy: -0.000 local terms energy: -86.298698 where: bonds (distance) C4'-P energy: -10.736 bonds (distance) P-C4' energy: -18.964 flat angles C4'-P-C4' energy: -17.745 flat angles P-C4'-P energy: -10.582 tors. eta vs tors. theta energy: -28.271 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -284.201780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.201780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.365893 (E_RNA) where: Base-Base interactions energy: -198.641 where: short stacking energy: -85.636 Base-Backbone interact. energy: 0.658 local terms energy: -86.383279 where: bonds (distance) C4'-P energy: -14.515 bonds (distance) P-C4' energy: -17.715 flat angles C4'-P-C4' energy: -16.597 flat angles P-C4'-P energy: -9.623 tors. eta vs tors. theta energy: -27.934 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -296.359369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.359369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.585532 (E_RNA) where: Base-Base interactions energy: -198.706 where: short stacking energy: -84.371 Base-Backbone interact. energy: -0.332 local terms energy: -97.547976 where: bonds (distance) C4'-P energy: -18.171 bonds (distance) P-C4' energy: -21.708 flat angles C4'-P-C4' energy: -18.032 flat angles P-C4'-P energy: -13.519 tors. eta vs tors. theta energy: -26.118 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: 8, replica: 5 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -271.826805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.826805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.956338 (E_RNA) where: Base-Base interactions energy: -186.011 where: short stacking energy: -76.843 Base-Backbone interact. energy: -0.003 local terms energy: -85.941866 where: bonds (distance) C4'-P energy: -11.433 bonds (distance) P-C4' energy: -17.779 flat angles C4'-P-C4' energy: -17.473 flat angles P-C4'-P energy: -11.707 tors. eta vs tors. theta energy: -27.550 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -269.483645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.483645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.229554 (E_RNA) where: Base-Base interactions energy: -188.839 where: short stacking energy: -80.271 Base-Backbone interact. energy: -0.788 local terms energy: -80.603130 where: bonds (distance) C4'-P energy: -10.201 bonds (distance) P-C4' energy: -13.268 flat angles C4'-P-C4' energy: -18.851 flat angles P-C4'-P energy: -12.163 tors. eta vs tors. theta energy: -26.120 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -224.721690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.721690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.472850 (E_RNA) where: Base-Base interactions energy: -151.301 where: short stacking energy: -62.504 Base-Backbone interact. energy: -0.141 local terms energy: -76.030944 where: bonds (distance) C4'-P energy: -12.789 bonds (distance) P-C4' energy: -15.132 flat angles C4'-P-C4' energy: -15.434 flat angles P-C4'-P energy: -8.898 tors. eta vs tors. theta energy: -23.778 Dist. restrs. and SS energy: 2.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -300.894079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.894079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.155485 (E_RNA) where: Base-Base interactions energy: -208.304 where: short stacking energy: -95.962 Base-Backbone interact. energy: -0.002 local terms energy: -92.849518 where: bonds (distance) C4'-P energy: -16.330 bonds (distance) P-C4' energy: -18.528 flat angles C4'-P-C4' energy: -18.307 flat angles P-C4'-P energy: -12.928 tors. eta vs tors. theta energy: -26.756 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -302.152361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.152361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.342283 (E_RNA) where: Base-Base interactions energy: -211.661 where: short stacking energy: -92.348 Base-Backbone interact. energy: -0.104 local terms energy: -90.577496 where: bonds (distance) C4'-P energy: -13.262 bonds (distance) P-C4' energy: -16.124 flat angles C4'-P-C4' energy: -20.316 flat angles P-C4'-P energy: -14.129 tors. eta vs tors. theta energy: -26.746 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -293.520940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.520940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.693795 (E_RNA) where: Base-Base interactions energy: -208.377 where: short stacking energy: -87.647 Base-Backbone interact. energy: -0.341 local terms energy: -84.975764 where: bonds (distance) C4'-P energy: -16.932 bonds (distance) P-C4' energy: -14.166 flat angles C4'-P-C4' energy: -17.851 flat angles P-C4'-P energy: -7.933 tors. eta vs tors. theta energy: -28.093 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -290.381860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.381860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.479337 (E_RNA) where: Base-Base interactions energy: -201.905 where: short stacking energy: -80.604 Base-Backbone interact. energy: -0.622 local terms energy: -87.953157 where: bonds (distance) C4'-P energy: -15.724 bonds (distance) P-C4' energy: -17.484 flat angles C4'-P-C4' energy: -20.242 flat angles P-C4'-P energy: -8.775 tors. eta vs tors. theta energy: -25.728 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -278.750172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.750172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.897136 (E_RNA) where: Base-Base interactions energy: -194.381 where: short stacking energy: -79.415 Base-Backbone interact. energy: -1.009 local terms energy: -83.507419 where: bonds (distance) C4'-P energy: -13.965 bonds (distance) P-C4' energy: -12.723 flat angles C4'-P-C4' energy: -19.371 flat angles P-C4'-P energy: -12.665 tors. eta vs tors. theta energy: -24.784 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: 1 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -283.669579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.669579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.771757 (E_RNA) where: Base-Base interactions energy: -203.446 where: short stacking energy: -89.509 Base-Backbone interact. energy: -0.031 local terms energy: -80.294737 where: bonds (distance) C4'-P energy: -16.408 bonds (distance) P-C4' energy: -17.503 flat angles C4'-P-C4' energy: -15.196 flat angles P-C4'-P energy: -6.212 tors. eta vs tors. theta energy: -24.976 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -274.181966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.181966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.560349 (E_RNA) where: Base-Base interactions energy: -186.926 where: short stacking energy: -81.565 Base-Backbone interact. energy: -0.661 local terms energy: -86.973133 where: bonds (distance) C4'-P energy: -11.562 bonds (distance) P-C4' energy: -17.135 flat angles C4'-P-C4' energy: -18.601 flat angles P-C4'-P energy: -13.138 tors. eta vs tors. theta energy: -26.537 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -274.656605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.656605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.145022 (E_RNA) where: Base-Base interactions energy: -190.928 where: short stacking energy: -81.894 Base-Backbone interact. energy: -0.009 local terms energy: -84.207982 where: bonds (distance) C4'-P energy: -13.705 bonds (distance) P-C4' energy: -16.976 flat angles C4'-P-C4' energy: -12.829 flat angles P-C4'-P energy: -14.354 tors. eta vs tors. theta energy: -26.343 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -266.565335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.565335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.838975 (E_RNA) where: Base-Base interactions energy: -188.150 where: short stacking energy: -76.447 Base-Backbone interact. energy: -0.468 local terms energy: -78.221406 where: bonds (distance) C4'-P energy: -12.636 bonds (distance) P-C4' energy: -12.593 flat angles C4'-P-C4' energy: -15.974 flat angles P-C4'-P energy: -13.231 tors. eta vs tors. theta energy: -23.787 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -215.772259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.772259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.171886 (E_RNA) where: Base-Base interactions energy: -156.261 where: short stacking energy: -64.117 Base-Backbone interact. energy: -0.589 local terms energy: -59.321775 where: bonds (distance) C4'-P energy: -7.292 bonds (distance) P-C4' energy: -14.729 flat angles C4'-P-C4' energy: -13.135 flat angles P-C4'-P energy: -8.938 tors. eta vs tors. theta energy: -15.228 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -301.785634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.785634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.954388 (E_RNA) where: Base-Base interactions energy: -204.984 where: short stacking energy: -88.987 Base-Backbone interact. energy: -0.430 local terms energy: -96.540991 where: bonds (distance) C4'-P energy: -18.220 bonds (distance) P-C4' energy: -16.891 flat angles C4'-P-C4' energy: -17.592 flat angles P-C4'-P energy: -15.059 tors. eta vs tors. theta energy: -28.778 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -297.698764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.698764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.788196 (E_RNA) where: Base-Base interactions energy: -198.758 where: short stacking energy: -84.678 Base-Backbone interact. energy: -0.104 local terms energy: -98.926737 where: bonds (distance) C4'-P energy: -19.475 bonds (distance) P-C4' energy: -20.573 flat angles C4'-P-C4' energy: -16.613 flat angles P-C4'-P energy: -14.754 tors. eta vs tors. theta energy: -27.511 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: 8 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -291.334401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.334401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.604393 (E_RNA) where: Base-Base interactions energy: -201.421 where: short stacking energy: -88.161 Base-Backbone interact. energy: -0.029 local terms energy: -90.154410 where: bonds (distance) C4'-P energy: -15.145 bonds (distance) P-C4' energy: -17.548 flat angles C4'-P-C4' energy: -18.196 flat angles P-C4'-P energy: -14.814 tors. eta vs tors. theta energy: -24.452 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: 3 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -293.347585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.347585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.419687 (E_RNA) where: Base-Base interactions energy: -201.559 where: short stacking energy: -81.185 Base-Backbone interact. energy: -0.001 local terms energy: -91.859990 where: bonds (distance) C4'-P energy: -15.385 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -15.718 flat angles P-C4'-P energy: -12.957 tors. eta vs tors. theta energy: -27.209 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -282.689724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.689724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.848860 (E_RNA) where: Base-Base interactions energy: -190.708 where: short stacking energy: -78.375 Base-Backbone interact. energy: -0.232 local terms energy: -91.908685 where: bonds (distance) C4'-P energy: -13.875 bonds (distance) P-C4' energy: -17.742 flat angles C4'-P-C4' energy: -21.147 flat angles P-C4'-P energy: -13.189 tors. eta vs tors. theta energy: -25.956 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -285.421311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.421311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.695847 (E_RNA) where: Base-Base interactions energy: -196.216 where: short stacking energy: -83.629 Base-Backbone interact. energy: -0.055 local terms energy: -89.425289 where: bonds (distance) C4'-P energy: -14.252 bonds (distance) P-C4' energy: -19.513 flat angles C4'-P-C4' energy: -18.526 flat angles P-C4'-P energy: -13.075 tors. eta vs tors. theta energy: -24.060 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: 497 Temperature: 1.200000 Total energy: -282.784325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.784325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.901054 (E_RNA) where: Base-Base interactions energy: -196.884 where: short stacking energy: -84.257 Base-Backbone interact. energy: -0.038 local terms energy: -85.978360 where: bonds (distance) C4'-P energy: -15.233 bonds (distance) P-C4' energy: -12.041 flat angles C4'-P-C4' energy: -19.033 flat angles P-C4'-P energy: -16.762 tors. eta vs tors. theta energy: -22.910 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -270.979324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.979324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.208450 (E_RNA) where: Base-Base interactions energy: -185.969 where: short stacking energy: -76.980 Base-Backbone interact. energy: -0.018 local terms energy: -85.222180 where: bonds (distance) C4'-P energy: -14.850 bonds (distance) P-C4' energy: -15.968 flat angles C4'-P-C4' energy: -20.704 flat angles P-C4'-P energy: -9.192 tors. eta vs tors. theta energy: -24.508 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -273.796959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.796959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.942498 (E_RNA) where: Base-Base interactions energy: -189.881 where: short stacking energy: -80.647 Base-Backbone interact. energy: 0.418 local terms energy: -84.479796 where: bonds (distance) C4'-P energy: -15.050 bonds (distance) P-C4' energy: -15.242 flat angles C4'-P-C4' energy: -18.131 flat angles P-C4'-P energy: -10.210 tors. eta vs tors. theta energy: -25.848 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -224.277188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.277188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.544592 (E_RNA) where: Base-Base interactions energy: -156.851 where: short stacking energy: -63.048 Base-Backbone interact. energy: -0.464 local terms energy: -69.229593 where: bonds (distance) C4'-P energy: -13.608 bonds (distance) P-C4' energy: -17.385 flat angles C4'-P-C4' energy: -12.046 flat angles P-C4'-P energy: -7.010 tors. eta vs tors. theta energy: -19.181 Dist. restrs. and SS energy: 2.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -305.488174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.488174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.567307 (E_RNA) where: Base-Base interactions energy: -205.286 where: short stacking energy: -88.030 Base-Backbone interact. energy: -0.148 local terms energy: -100.133573 where: bonds (distance) C4'-P energy: -20.875 bonds (distance) P-C4' energy: -16.985 flat angles C4'-P-C4' energy: -19.940 flat angles P-C4'-P energy: -15.504 tors. eta vs tors. theta energy: -26.830 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: 2 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -296.467751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.467751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.549808 (E_RNA) where: Base-Base interactions energy: -207.296 where: short stacking energy: -89.710 Base-Backbone interact. energy: -0.146 local terms energy: -89.107898 where: bonds (distance) C4'-P energy: -15.585 bonds (distance) P-C4' energy: -13.235 flat angles C4'-P-C4' energy: -19.870 flat angles P-C4'-P energy: -14.187 tors. eta vs tors. theta energy: -26.231 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: 3 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -298.560477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.560477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.680795 (E_RNA) where: Base-Base interactions energy: -205.377 where: short stacking energy: -85.466 Base-Backbone interact. energy: -0.056 local terms energy: -93.248428 where: bonds (distance) C4'-P energy: -17.446 bonds (distance) P-C4' energy: -19.153 flat angles C4'-P-C4' energy: -17.298 flat angles P-C4'-P energy: -14.948 tors. eta vs tors. theta energy: -24.403 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: 8 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -291.957235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.957235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.097589 (E_RNA) where: Base-Base interactions energy: -209.372 where: short stacking energy: -91.674 Base-Backbone interact. energy: -0.230 local terms energy: -82.495672 where: bonds (distance) C4'-P energy: -16.489 bonds (distance) P-C4' energy: -11.682 flat angles C4'-P-C4' energy: -17.902 flat angles P-C4'-P energy: -9.833 tors. eta vs tors. theta energy: -26.591 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: 498 Temperature: 1.100000 Total energy: -288.002367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.002367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.002367 (E_RNA) where: Base-Base interactions energy: -200.036 where: short stacking energy: -84.439 Base-Backbone interact. energy: -0.144 local terms energy: -87.822652 where: bonds (distance) C4'-P energy: -16.450 bonds (distance) P-C4' energy: -15.281 flat angles C4'-P-C4' energy: -19.423 flat angles P-C4'-P energy: -10.862 tors. eta vs tors. theta energy: -25.807 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: 6, replica: 6 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -282.425765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.425765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.481229 (E_RNA) where: Base-Base interactions energy: -190.257 where: short stacking energy: -76.598 Base-Backbone interact. energy: -0.576 local terms energy: -91.647253 where: bonds (distance) C4'-P energy: -16.460 bonds (distance) P-C4' energy: -17.070 flat angles C4'-P-C4' energy: -19.522 flat angles P-C4'-P energy: -12.626 tors. eta vs tors. theta energy: -25.969 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -279.939673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.939673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.090687 (E_RNA) where: Base-Base interactions energy: -192.011 where: short stacking energy: -83.662 Base-Backbone interact. energy: -0.487 local terms energy: -87.592645 where: bonds (distance) C4'-P energy: -10.814 bonds (distance) P-C4' energy: -16.303 flat angles C4'-P-C4' energy: -19.943 flat angles P-C4'-P energy: -13.938 tors. eta vs tors. theta energy: -26.594 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -274.285594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.285594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.470123 (E_RNA) where: Base-Base interactions energy: -191.269 where: short stacking energy: -82.289 Base-Backbone interact. energy: -0.054 local terms energy: -83.146303 where: bonds (distance) C4'-P energy: -14.441 bonds (distance) P-C4' energy: -15.659 flat angles C4'-P-C4' energy: -18.519 flat angles P-C4'-P energy: -9.054 tors. eta vs tors. theta energy: -25.473 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -266.142759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.142759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.447314 (E_RNA) where: Base-Base interactions energy: -184.743 where: short stacking energy: -76.094 Base-Backbone interact. energy: -0.048 local terms energy: -81.655985 where: bonds (distance) C4'-P energy: -12.385 bonds (distance) P-C4' energy: -16.685 flat angles C4'-P-C4' energy: -19.453 flat angles P-C4'-P energy: -9.117 tors. eta vs tors. theta energy: -24.016 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -235.954016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.954016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.379617 (E_RNA) where: Base-Base interactions energy: -163.706 where: short stacking energy: -64.704 Base-Backbone interact. energy: -0.486 local terms energy: -72.187718 where: bonds (distance) C4'-P energy: -13.151 bonds (distance) P-C4' energy: -17.413 flat angles C4'-P-C4' energy: -13.200 flat angles P-C4'-P energy: -9.560 tors. eta vs tors. theta energy: -18.865 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -296.764775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.764775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.186005 (E_RNA) where: Base-Base interactions energy: -205.068 where: short stacking energy: -86.391 Base-Backbone interact. energy: -0.095 local terms energy: -92.023239 where: bonds (distance) C4'-P energy: -18.320 bonds (distance) P-C4' energy: -13.255 flat angles C4'-P-C4' energy: -20.173 flat angles P-C4'-P energy: -11.098 tors. eta vs tors. theta energy: -29.177 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: 2, replica: 3 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -297.122407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.122407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.154469 (E_RNA) where: Base-Base interactions energy: -205.984 where: short stacking energy: -87.968 Base-Backbone interact. energy: -0.101 local terms energy: -91.069844 where: bonds (distance) C4'-P energy: -14.222 bonds (distance) P-C4' energy: -18.696 flat angles C4'-P-C4' energy: -18.385 flat angles P-C4'-P energy: -12.227 tors. eta vs tors. theta energy: -27.540 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -292.307690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.307690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.663899 (E_RNA) where: Base-Base interactions energy: -201.271 where: short stacking energy: -85.438 Base-Backbone interact. energy: -0.021 local terms energy: -91.371033 where: bonds (distance) C4'-P energy: -15.841 bonds (distance) P-C4' energy: -17.737 flat angles C4'-P-C4' energy: -16.343 flat angles P-C4'-P energy: -15.985 tors. eta vs tors. theta energy: -25.465 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -295.948193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.948193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.123534 (E_RNA) where: Base-Base interactions energy: -207.016 where: short stacking energy: -86.871 Base-Backbone interact. energy: -0.366 local terms energy: -88.741436 where: bonds (distance) C4'-P energy: -17.684 bonds (distance) P-C4' energy: -20.109 flat angles C4'-P-C4' energy: -12.569 flat angles P-C4'-P energy: -9.222 tors. eta vs tors. theta energy: -29.158 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -292.367525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.367525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.436234 (E_RNA) where: Base-Base interactions energy: -196.665 where: short stacking energy: -84.248 Base-Backbone interact. energy: 0.054 local terms energy: -95.825492 where: bonds (distance) C4'-P energy: -20.526 bonds (distance) P-C4' energy: -14.915 flat angles C4'-P-C4' energy: -18.089 flat angles P-C4'-P energy: -15.230 tors. eta vs tors. theta energy: -27.065 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -284.236832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.236832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.404397 (E_RNA) where: Base-Base interactions energy: -191.406 where: short stacking energy: -81.612 Base-Backbone interact. energy: -0.464 local terms energy: -92.533614 where: bonds (distance) C4'-P energy: -16.049 bonds (distance) P-C4' energy: -17.087 flat angles C4'-P-C4' energy: -18.710 flat angles P-C4'-P energy: -15.956 tors. eta vs tors. theta energy: -24.731 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: 1 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -281.619167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.619167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.647211 (E_RNA) where: Base-Base interactions energy: -199.339 where: short stacking energy: -84.809 Base-Backbone interact. energy: 0.389 local terms energy: -82.697042 where: bonds (distance) C4'-P energy: -11.494 bonds (distance) P-C4' energy: -18.679 flat angles C4'-P-C4' energy: -17.230 flat angles P-C4'-P energy: -11.729 tors. eta vs tors. theta energy: -23.565 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: 8, replica: 4 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -265.062992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.062992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.750556 (E_RNA) where: Base-Base interactions energy: -182.423 where: short stacking energy: -82.784 Base-Backbone interact. energy: -0.005 local terms energy: -83.322319 where: bonds (distance) C4'-P energy: -14.367 bonds (distance) P-C4' energy: -15.179 flat angles C4'-P-C4' energy: -18.014 flat angles P-C4'-P energy: -11.161 tors. eta vs tors. theta energy: -24.601 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -267.613660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.613660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.864546 (E_RNA) where: Base-Base interactions energy: -191.994 where: short stacking energy: -73.444 Base-Backbone interact. energy: -0.211 local terms energy: -75.660110 where: bonds (distance) C4'-P energy: -12.913 bonds (distance) P-C4' energy: -15.491 flat angles C4'-P-C4' energy: -16.991 flat angles P-C4'-P energy: -7.231 tors. eta vs tors. theta energy: -23.034 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: 10, replica: 7 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -266.714353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.714353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.791014 (E_RNA) where: Base-Base interactions energy: -185.070 where: short stacking energy: -75.835 Base-Backbone interact. energy: -0.062 local terms energy: -81.658833 where: bonds (distance) C4'-P energy: -16.490 bonds (distance) P-C4' energy: -14.544 flat angles C4'-P-C4' energy: -14.220 flat angles P-C4'-P energy: -10.714 tors. eta vs tors. theta energy: -25.690 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: 1, replica: 3 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -298.314996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.314996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.361823 (E_RNA) where: Base-Base interactions energy: -210.228 where: short stacking energy: -88.912 Base-Backbone interact. energy: -0.281 local terms energy: -87.853712 where: bonds (distance) C4'-P energy: -14.950 bonds (distance) P-C4' energy: -16.694 flat angles C4'-P-C4' energy: -19.182 flat angles P-C4'-P energy: -8.805 tors. eta vs tors. theta energy: -28.223 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: 9 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -300.273641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.273641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.437160 (E_RNA) where: Base-Base interactions energy: -205.082 where: short stacking energy: -89.035 Base-Backbone interact. energy: -0.165 local terms energy: -95.189984 where: bonds (distance) C4'-P energy: -15.360 bonds (distance) P-C4' energy: -20.024 flat angles C4'-P-C4' energy: -19.922 flat angles P-C4'-P energy: -11.809 tors. eta vs tors. theta energy: -28.075 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: 500 Temperature: 1.000000 Total energy: -297.753967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.753967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.820490 (E_RNA) where: Base-Base interactions energy: -200.358 where: short stacking energy: -85.866 Base-Backbone interact. energy: -0.009 local terms energy: -97.453459 where: bonds (distance) C4'-P energy: -19.843 bonds (distance) P-C4' energy: -18.244 flat angles C4'-P-C4' energy: -20.402 flat angles P-C4'-P energy: -15.151 tors. eta vs tors. theta energy: -23.814 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -285.658560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.658560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.857958 (E_RNA) where: Base-Base interactions energy: -196.718 where: short stacking energy: -83.796 Base-Backbone interact. energy: -0.024 local terms energy: -89.115732 where: bonds (distance) C4'-P energy: -17.239 bonds (distance) P-C4' energy: -15.115 flat angles C4'-P-C4' energy: -20.153 flat angles P-C4'-P energy: -10.613 tors. eta vs tors. theta energy: -25.997 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -289.226055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.226055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.481118 (E_RNA) where: Base-Base interactions energy: -196.045 where: short stacking energy: -78.879 Base-Backbone interact. energy: -0.078 local terms energy: -93.358055 where: bonds (distance) C4'-P energy: -17.549 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -17.913 flat angles P-C4'-P energy: -12.836 tors. eta vs tors. theta energy: -26.699 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: 10 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -286.852137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.852137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.988697 (E_RNA) where: Base-Base interactions energy: -196.341 where: short stacking energy: -84.965 Base-Backbone interact. energy: -0.005 local terms energy: -90.643005 where: bonds (distance) C4'-P energy: -19.195 bonds (distance) P-C4' energy: -14.973 flat angles C4'-P-C4' energy: -19.326 flat angles P-C4'-P energy: -12.323 tors. eta vs tors. theta energy: -24.827 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -283.526828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.526828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.682639 (E_RNA) where: Base-Base interactions energy: -196.551 where: short stacking energy: -84.548 Base-Backbone interact. energy: -0.091 local terms energy: -87.040811 where: bonds (distance) C4'-P energy: -12.347 bonds (distance) P-C4' energy: -19.921 flat angles C4'-P-C4' energy: -17.370 flat angles P-C4'-P energy: -12.414 tors. eta vs tors. theta energy: -24.990 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -278.334868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.334868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.717658 (E_RNA) where: Base-Base interactions energy: -187.225 where: short stacking energy: -83.884 Base-Backbone interact. energy: -0.074 local terms energy: -91.418829 where: bonds (distance) C4'-P energy: -16.258 bonds (distance) P-C4' energy: -19.637 flat angles C4'-P-C4' energy: -17.141 flat angles P-C4'-P energy: -10.279 tors. eta vs tors. theta energy: -28.104 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -264.343386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.343386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.382427 (E_RNA) where: Base-Base interactions energy: -185.074 where: short stacking energy: -73.398 Base-Backbone interact. energy: 1.049 local terms energy: -80.357419 where: bonds (distance) C4'-P energy: -13.782 bonds (distance) P-C4' energy: -12.687 flat angles C4'-P-C4' energy: -19.345 flat angles P-C4'-P energy: -10.168 tors. eta vs tors. theta energy: -24.376 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: 10, replica: 5 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -278.156922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.156922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.503740 (E_RNA) where: Base-Base interactions energy: -188.548 where: short stacking energy: -81.543 Base-Backbone interact. energy: 0.458 local terms energy: -90.413848 where: bonds (distance) C4'-P energy: -16.736 bonds (distance) P-C4' energy: -17.636 flat angles C4'-P-C4' energy: -20.530 flat angles P-C4'-P energy: -12.304 tors. eta vs tors. theta energy: -23.207 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) out arg RESULTS//1/BECN1-c35b7f29_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: 3 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -305.912800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.912800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.063727 (E_RNA) where: Base-Base interactions energy: -212.328 where: short stacking energy: -95.438 Base-Backbone interact. energy: -0.077 local terms energy: -93.658708 where: bonds (distance) C4'-P energy: -14.602 bonds (distance) P-C4' energy: -20.441 flat angles C4'-P-C4' energy: -18.457 flat angles P-C4'-P energy: -10.394 tors. eta vs tors. theta energy: -29.764 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -300.555271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.555271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.753196 (E_RNA) where: Base-Base interactions energy: -200.136 where: short stacking energy: -86.714 Base-Backbone interact. energy: -0.538 local terms energy: -100.079756 where: bonds (distance) C4'-P energy: -19.010 bonds (distance) P-C4' energy: -16.919 flat angles C4'-P-C4' energy: -21.172 flat angles P-C4'-P energy: -13.860 tors. eta vs tors. theta energy: -29.118 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: 3, replica: 9 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -293.635017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.635017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.694359 (E_RNA) where: Base-Base interactions energy: -201.148 where: short stacking energy: -87.374 Base-Backbone interact. energy: -0.811 local terms energy: -91.736009 where: bonds (distance) C4'-P energy: -16.299 bonds (distance) P-C4' energy: -17.953 flat angles C4'-P-C4' energy: -17.398 flat angles P-C4'-P energy: -11.951 tors. eta vs tors. theta energy: -28.135 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -295.364838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.364838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.579355 (E_RNA) where: Base-Base interactions energy: -201.876 where: short stacking energy: -93.523 Base-Backbone interact. energy: -0.004 local terms energy: -93.699514 where: bonds (distance) C4'-P energy: -17.717 bonds (distance) P-C4' energy: -15.614 flat angles C4'-P-C4' energy: -21.733 flat angles P-C4'-P energy: -14.468 tors. eta vs tors. theta energy: -24.168 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -289.253735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.253735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.470774 (E_RNA) where: Base-Base interactions energy: -201.100 where: short stacking energy: -85.223 Base-Backbone interact. energy: -0.185 local terms energy: -88.185080 where: bonds (distance) C4'-P energy: -15.103 bonds (distance) P-C4' energy: -17.783 flat angles C4'-P-C4' energy: -16.697 flat angles P-C4'-P energy: -11.180 tors. eta vs tors. theta energy: -27.423 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: 501 Temperature: 1.150000 Total energy: -279.908616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.908616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.005422 (E_RNA) where: Base-Base interactions energy: -196.566 where: short stacking energy: -85.252 Base-Backbone interact. energy: -0.058 local terms energy: -83.381828 where: bonds (distance) C4'-P energy: -13.884 bonds (distance) P-C4' energy: -20.714 flat angles C4'-P-C4' energy: -17.456 flat angles P-C4'-P energy: -5.993 tors. eta vs tors. theta energy: -25.335 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -283.122437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.122437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.122437 (E_RNA) where: Base-Base interactions energy: -195.430 where: short stacking energy: -83.811 Base-Backbone interact. energy: -0.000 local terms energy: -87.692007 where: bonds (distance) C4'-P energy: -16.048 bonds (distance) P-C4' energy: -16.774 flat angles C4'-P-C4' energy: -14.523 flat angles P-C4'-P energy: -11.215 tors. eta vs tors. theta energy: -29.132 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: 8, replica: 7 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -271.210526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.210526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.223973 (E_RNA) where: Base-Base interactions energy: -190.672 where: short stacking energy: -77.675 Base-Backbone interact. energy: -0.096 local terms energy: -80.456129 where: bonds (distance) C4'-P energy: -17.459 bonds (distance) P-C4' energy: -11.974 flat angles C4'-P-C4' energy: -15.256 flat angles P-C4'-P energy: -11.318 tors. eta vs tors. theta energy: -24.449 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: 9, replica: 1 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -272.892737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.892737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.180684 (E_RNA) where: Base-Base interactions energy: -193.435 where: short stacking energy: -74.340 Base-Backbone interact. energy: -0.002 local terms energy: -79.743359 where: bonds (distance) C4'-P energy: -12.026 bonds (distance) P-C4' energy: -11.172 flat angles C4'-P-C4' energy: -19.822 flat angles P-C4'-P energy: -13.368 tors. eta vs tors. theta energy: -23.356 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: 5 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -264.364189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.364189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.626981 (E_RNA) where: Base-Base interactions energy: -179.784 where: short stacking energy: -76.055 Base-Backbone interact. energy: -0.480 local terms energy: -84.362847 where: bonds (distance) C4'-P energy: -16.976 bonds (distance) P-C4' energy: -11.572 flat angles C4'-P-C4' energy: -19.238 flat angles P-C4'-P energy: -13.296 tors. eta vs tors. theta energy: -23.282 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) replica 8 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 11648596 moves confirmed later: 12647921 all moves confirmed: 24296517 percent of confirmed moves: 3.037065 current total energy: -268.724468 recalc. total energy: -268.724468 replica 3 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 11606916 moves confirmed later: 12606865 all moves confirmed: 24213781 percent of confirmed moves: 3.026723 current total energy: -283.823010 recalc. total energy: -283.823010 replica 2 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 11521646 moves confirmed later: 12538436 all moves confirmed: 24060082 percent of confirmed moves: 3.007510 current total energy: -274.885991 recalc. total energy: -274.885991 replica 9 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 11846632 moves confirmed later: 12891753 all moves confirmed: 24738385 percent of confirmed moves: 3.092298 current total energy: -268.269170 recalc. total energy: -268.269170 replica 6 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 11554418 moves confirmed later: 12559029 all moves confirmed: 24113447 percent of confirmed moves: 3.014181 current total energy: -269.864158 recalc. total energy: -269.864158 replica 4 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 11523140 moves confirmed later: 12509897 all moves confirmed: 24033037 percent of confirmed moves: 3.004130 current total energy: -246.985661 recalc. total energy: -246.985661 replica 7 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 11383606 moves confirmed later: 12348557 all moves confirmed: 23732163 percent of confirmed moves: 2.966520 current total energy: -219.075569 recalc. total energy: -219.075569 replica 10 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 11439101 moves confirmed later: 12414310 all moves confirmed: 23853411 percent of confirmed moves: 2.981676 current total energy: -237.925536 recalc. total energy: -237.925536 replica 5 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 11449795 moves confirmed later: 12426792 all moves confirmed: 23876587 percent of confirmed moves: 2.984573 current total energy: -222.660245 recalc. total energy: -222.660245 replica 1 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 11519204 moves confirmed later: 12505494 all moves confirmed: 24024698 percent of confirmed moves: 3.003087 current total energy: -231.126432 recalc. total energy: -231.126432 Time of doing 8000000 iterations: 3803.138 seconds