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/pepe-e1f9244b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/pepe-e1f9244b/inputs/seq.fa: 1 curr_seq: _CUCGGUAGUCGACUAAUAUCGCUGUCAACUUCGGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CUCGGUAGUCGACUAAUAUCGCUGUCAACUUCGGG 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 35 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: 180 n_atoms_counter: 180 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((.(((.(((..........))).))))))))_ nucl1: 12, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 11, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 10, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 8, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 7, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 6, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 4, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 3, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 2, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 1, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 0, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 34 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 35.000000 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/pepe-e1f9244b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/pepe-e1f9244b/inputs/seq.fa: 1 curr_seq: _CUCGGUAGUCGACUAAUAUCGCUGUCAACUUCGGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CUCGGUAGUCGACUAAUAUCGCUGUCAACUUCGGG 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 35 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: 180 n_atoms_counter: 180 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((.(((.(((..........))).))))))))_ nucl1: 12, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 11, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 10, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 8, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 7, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 6, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 4, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 3, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 2, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 1, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 0, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 34 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 35.000000 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/pepe-e1f9244b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/pepe-e1f9244b/inputs/seq.fa: 1 curr_seq: _CUCGGUAGUCGACUAAUAUCGCUGUCAACUUCGGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CUCGGUAGUCGACUAAUAUCGCUGUCAACUUCGGG 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 35 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: 180 n_atoms_counter: 180 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((.(((.(((..........))).))))))))_ nucl1: 12, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 11, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 10, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 8, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 7, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 6, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 4, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 3, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 2, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 1, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 0, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 34 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 35.000000 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/pepe-e1f9244b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/pepe-e1f9244b/inputs/seq.fa: 1 curr_seq: _CUCGGUAGUCGACUAAUAUCGCUGUCAACUUCGGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CUCGGUAGUCGACUAAUAUCGCUGUCAACUUCGGG 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 35 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: 180 n_atoms_counter: 180 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((.(((.(((..........))).))))))))_ nucl1: 12, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 11, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 10, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 8, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 7, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 6, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 4, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 3, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 2, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 1, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 0, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 34 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 35.000000 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/pepe-e1f9244b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/pepe-e1f9244b/inputs/seq.fa: 1 curr_seq: _CUCGGUAGUCGACUAAUAUCGCUGUCAACUUCGGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CUCGGUAGUCGACUAAUAUCGCUGUCAACUUCGGG 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 35 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: 180 n_atoms_counter: 180 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((.(((.(((..........))).))))))))_ nucl1: 12, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 11, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 10, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 8, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 7, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 6, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 4, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 3, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 2, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 1, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 0, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 34 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 35.000000 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/pepe-e1f9244b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/pepe-e1f9244b/inputs/seq.fa: 1 curr_seq: _CUCGGUAGUCGACUAAUAUCGCUGUCAACUUCGGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CUCGGUAGUCGACUAAUAUCGCUGUCAACUUCGGG 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 35 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: 180 n_atoms_counter: 180 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((.(((.(((..........))).))))))))_ nucl1: 12, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 11, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 10, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 8, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 7, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 6, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 4, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 3, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 2, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 1, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 0, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 34 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 35.000000 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/pepe-e1f9244b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/pepe-e1f9244b/inputs/seq.fa: 1 curr_seq: _CUCGGUAGUCGACUAAUAUCGCUGUCAACUUCGGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CUCGGUAGUCGACUAAUAUCGCUGUCAACUUCGGG 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 35 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: 180 n_atoms_counter: 180 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((.(((.(((..........))).))))))))_ nucl1: 12, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 11, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 10, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 8, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 7, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 6, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 4, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 3, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 2, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 1, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 0, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 34 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 35.000000 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/pepe-e1f9244b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/pepe-e1f9244b/inputs/seq.fa: 1 curr_seq: _CUCGGUAGUCGACUAAUAUCGCUGUCAACUUCGGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CUCGGUAGUCGACUAAUAUCGCUGUCAACUUCGGG 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 35 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: 180 n_atoms_counter: 180 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((.(((.(((..........))).))))))))_ nucl1: 12, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 11, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 10, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 8, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 7, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 6, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 4, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 3, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 2, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 1, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 0, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 34 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 35.000000 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/pepe-e1f9244b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/pepe-e1f9244b/inputs/seq.fa: 1 curr_seq: _CUCGGUAGUCGACUAAUAUCGCUGUCAACUUCGGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CUCGGUAGUCGACUAAUAUCGCUGUCAACUUCGGG 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 35 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: 180 n_atoms_counter: 180 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((.(((.(((..........))).))))))))_ nucl1: 12, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 11, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 10, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 8, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 7, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 6, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 4, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 3, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 2, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 1, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 0, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 34 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 35.000000 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/pepe-e1f9244b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/pepe-e1f9244b/inputs/seq.fa: 1 curr_seq: _CUCGGUAGUCGACUAAUAUCGCUGUCAACUUCGGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CUCGGUAGUCGACUAAUAUCGCUGUCAACUUCGGG 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 35 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: 180 n_atoms_counter: 180 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((.(((.(((..........))).))))))))_ nucl1: 12, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 11, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 10, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 8, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 7, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 6, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 4, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 3, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 2, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 1, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 0, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 34 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 35.000000 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: 222.020054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 222.020054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.608612 (E_RNA) where: Base-Base interactions energy: -0.733 where: short stacking energy: -0.733 Base-Backbone interact. energy: -0.000 local terms energy: -129.875656 where: bonds (distance) C4'-P energy: -34.005 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -29.396 tors. eta vs tors. theta energy: -8.569 Dist. restrs. and SS energy: 352.629 (S_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: 222.020054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 222.020054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.608612 (E_RNA) where: Base-Base interactions energy: -0.733 where: short stacking energy: -0.733 Base-Backbone interact. energy: -0.000 local terms energy: -129.875656 where: bonds (distance) C4'-P energy: -34.005 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -29.396 tors. eta vs tors. theta energy: -8.569 Dist. restrs. and SS energy: 352.629 (S_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: 222.020054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 222.020054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.608612 (E_RNA) where: Base-Base interactions energy: -0.733 where: short stacking energy: -0.733 Base-Backbone interact. energy: -0.000 local terms energy: -129.875656 where: bonds (distance) C4'-P energy: -34.005 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -29.396 tors. eta vs tors. theta energy: -8.569 Dist. restrs. and SS energy: 352.629 (S_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: 222.020054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 222.020054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.608612 (E_RNA) where: Base-Base interactions energy: -0.733 where: short stacking energy: -0.733 Base-Backbone interact. energy: -0.000 local terms energy: -129.875656 where: bonds (distance) C4'-P energy: -34.005 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -29.396 tors. eta vs tors. theta energy: -8.569 Dist. restrs. and SS energy: 352.629 (S_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: 222.020054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 222.020054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.608612 (E_RNA) where: Base-Base interactions energy: -0.733 where: short stacking energy: -0.733 Base-Backbone interact. energy: -0.000 local terms energy: -129.875656 where: bonds (distance) C4'-P energy: -34.005 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -29.396 tors. eta vs tors. theta energy: -8.569 Dist. restrs. and SS energy: 352.629 (S_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: 222.020054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 222.020054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.608612 (E_RNA) where: Base-Base interactions energy: -0.733 where: short stacking energy: -0.733 Base-Backbone interact. energy: -0.000 local terms energy: -129.875656 where: bonds (distance) C4'-P energy: -34.005 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -29.396 tors. eta vs tors. theta energy: -8.569 Dist. restrs. and SS energy: 352.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 222.020054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 222.020054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.608612 (E_RNA) where: Base-Base interactions energy: -0.733 where: short stacking energy: -0.733 Base-Backbone interact. energy: -0.000 local terms energy: -129.875656 where: bonds (distance) C4'-P energy: -34.005 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -29.396 tors. eta vs tors. theta energy: -8.569 Dist. restrs. and SS energy: 352.629 (S_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: 222.020054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 222.020054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.608612 (E_RNA) where: Base-Base interactions energy: -0.733 where: short stacking energy: -0.733 Base-Backbone interact. energy: -0.000 local terms energy: -129.875656 where: bonds (distance) C4'-P energy: -34.005 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -29.396 tors. eta vs tors. theta energy: -8.569 Dist. restrs. and SS energy: 352.629 (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: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 222.020054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 222.020054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.608612 (E_RNA) where: Base-Base interactions energy: -0.733 where: short stacking energy: -0.733 Base-Backbone interact. energy: -0.000 local terms energy: -129.875656 where: bonds (distance) C4'-P energy: -34.005 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -29.396 tors. eta vs tors. theta energy: -8.569 Dist. restrs. and SS energy: 352.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 222.020054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 222.020054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.608612 (E_RNA) where: Base-Base interactions energy: -0.733 where: short stacking energy: -0.733 Base-Backbone interact. energy: -0.000 local terms energy: -129.875656 where: bonds (distance) C4'-P energy: -34.005 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -29.396 tors. eta vs tors. theta energy: -8.569 Dist. restrs. and SS energy: 352.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -275.282013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.282013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.142834 (E_RNA) where: Base-Base interactions energy: -177.438 where: short stacking energy: -61.707 Base-Backbone interact. energy: -0.259 local terms energy: -101.444999 where: bonds (distance) C4'-P energy: -21.462 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -20.870 flat angles P-C4'-P energy: -14.661 tors. eta vs tors. theta energy: -18.980 Dist. restrs. and SS energy: 3.861 (S_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: -350.961170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.961170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.140919 (E_RNA) where: Base-Base interactions energy: -238.941 where: short stacking energy: -104.527 Base-Backbone interact. energy: -0.381 local terms energy: -111.819545 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -20.665 flat angles C4'-P-C4' energy: -22.607 flat angles P-C4'-P energy: -18.583 tors. eta vs tors. theta energy: -25.376 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: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -226.396756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.396756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.030560 (E_RNA) where: Base-Base interactions energy: -149.040 where: short stacking energy: -74.055 Base-Backbone interact. energy: 0.231 local terms energy: -88.221415 where: bonds (distance) C4'-P energy: -13.480 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -23.120 flat angles P-C4'-P energy: -13.088 tors. eta vs tors. theta energy: -11.712 Dist. restrs. and SS energy: 10.634 (S_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: -246.278596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.278596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.026849 (E_RNA) where: Base-Base interactions energy: -171.727 where: short stacking energy: -66.280 Base-Backbone interact. energy: 2.329 local terms energy: -80.628149 where: bonds (distance) C4'-P energy: -13.971 bonds (distance) P-C4' energy: -19.264 flat angles C4'-P-C4' energy: -20.604 flat angles P-C4'-P energy: -13.655 tors. eta vs tors. theta energy: -13.133 Dist. restrs. and SS energy: 3.748 (S_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: -371.983968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.983968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.147576 (E_RNA) where: Base-Base interactions energy: -257.932 where: short stacking energy: -103.816 Base-Backbone interact. energy: -0.028 local terms energy: -114.188331 where: bonds (distance) C4'-P energy: -16.475 bonds (distance) P-C4' energy: -14.814 flat angles C4'-P-C4' energy: -27.980 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -34.009 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -284.959735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.959735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.765429 (E_RNA) where: Base-Base interactions energy: -192.971 where: short stacking energy: -73.347 Base-Backbone interact. energy: -0.490 local terms energy: -92.304066 where: bonds (distance) C4'-P energy: -22.183 bonds (distance) P-C4' energy: -18.600 flat angles C4'-P-C4' energy: -22.079 flat angles P-C4'-P energy: -15.170 tors. eta vs tors. theta energy: -14.271 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -283.727880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.727880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.192991 (E_RNA) where: Base-Base interactions energy: -204.139 where: short stacking energy: -84.482 Base-Backbone interact. energy: -0.410 local terms energy: -80.643780 where: bonds (distance) C4'-P energy: -17.125 bonds (distance) P-C4' energy: -18.400 flat angles C4'-P-C4' energy: -22.065 flat angles P-C4'-P energy: -9.851 tors. eta vs tors. theta energy: -13.203 Dist. restrs. and SS energy: 1.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -251.920952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.920952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.795555 (E_RNA) where: Base-Base interactions energy: -175.309 where: short stacking energy: -71.190 Base-Backbone interact. energy: -0.357 local terms energy: -80.129363 where: bonds (distance) C4'-P energy: -16.540 bonds (distance) P-C4' energy: -22.127 flat angles C4'-P-C4' energy: -19.668 flat angles P-C4'-P energy: -8.239 tors. eta vs tors. theta energy: -13.556 Dist. restrs. and SS energy: 3.875 (S_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: -250.569199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.569199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.823119 (E_RNA) where: Base-Base interactions energy: -175.977 where: short stacking energy: -67.446 Base-Backbone interact. energy: -0.213 local terms energy: -77.632608 where: bonds (distance) C4'-P energy: -18.726 bonds (distance) P-C4' energy: -10.276 flat angles C4'-P-C4' energy: -19.096 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -9.902 Dist. restrs. and SS energy: 3.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -287.050538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.050538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.121180 (E_RNA) where: Base-Base interactions energy: -200.030 where: short stacking energy: -81.796 Base-Backbone interact. energy: -0.882 local terms energy: -87.209522 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -19.416 flat angles C4'-P-C4' energy: -14.166 flat angles P-C4'-P energy: -8.749 tors. eta vs tors. theta energy: -23.785 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: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -286.874894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.874894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.418210 (E_RNA) where: Base-Base interactions energy: -191.405 where: short stacking energy: -84.067 Base-Backbone interact. energy: -0.002 local terms energy: -100.010859 where: bonds (distance) C4'-P energy: -22.076 bonds (distance) P-C4' energy: -22.133 flat angles C4'-P-C4' energy: -21.679 flat angles P-C4'-P energy: -12.451 tors. eta vs tors. theta energy: -21.671 Dist. restrs. and SS energy: 4.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -387.641220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.641220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.995383 (E_RNA) where: Base-Base interactions energy: -266.397 where: short stacking energy: -129.829 Base-Backbone interact. energy: -0.245 local terms energy: -121.353850 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -16.370 flat angles C4'-P-C4' energy: -20.971 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -36.448 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: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -221.300279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.300279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.505149 (E_RNA) where: Base-Base interactions energy: -143.158 where: short stacking energy: -58.641 Base-Backbone interact. energy: -0.517 local terms energy: -84.830474 where: bonds (distance) C4'-P energy: -18.729 bonds (distance) P-C4' energy: -21.564 flat angles C4'-P-C4' energy: -22.856 flat angles P-C4'-P energy: -11.693 tors. eta vs tors. theta energy: -9.989 Dist. restrs. and SS energy: 7.205 (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: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -385.392877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.392877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.853008 (E_RNA) where: Base-Base interactions energy: -262.606 where: short stacking energy: -117.077 Base-Backbone interact. energy: 0.162 local terms energy: -123.409179 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -23.214 flat angles C4'-P-C4' energy: -27.595 flat angles P-C4'-P energy: -15.911 tors. eta vs tors. theta energy: -34.867 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -280.259534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.259534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.426762 (E_RNA) where: Base-Base interactions energy: -180.982 where: short stacking energy: -80.393 Base-Backbone interact. energy: 1.141 local terms energy: -104.585765 where: bonds (distance) C4'-P energy: -26.559 bonds (distance) P-C4' energy: -17.816 flat angles C4'-P-C4' energy: -22.113 flat angles P-C4'-P energy: -16.548 tors. eta vs tors. theta energy: -21.550 Dist. restrs. and SS energy: 4.167 (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: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -311.225274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.225274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.704863 (E_RNA) where: Base-Base interactions energy: -209.908 where: short stacking energy: -90.444 Base-Backbone interact. energy: -0.903 local terms energy: -100.893902 where: bonds (distance) C4'-P energy: -20.759 bonds (distance) P-C4' energy: -22.742 flat angles C4'-P-C4' energy: -20.987 flat angles P-C4'-P energy: -15.125 tors. eta vs tors. theta energy: -21.281 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -302.900621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.900621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.425128 (E_RNA) where: Base-Base interactions energy: -206.057 where: short stacking energy: -86.549 Base-Backbone interact. energy: -0.128 local terms energy: -100.239983 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -20.377 flat angles C4'-P-C4' energy: -23.735 flat angles P-C4'-P energy: -14.410 tors. eta vs tors. theta energy: -16.617 Dist. restrs. and SS energy: 3.525 (S_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: -281.406648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.406648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.484719 (E_RNA) where: Base-Base interactions energy: -191.540 where: short stacking energy: -89.479 Base-Backbone interact. energy: -0.629 local terms energy: -92.315801 where: bonds (distance) C4'-P energy: -18.660 bonds (distance) P-C4' energy: -20.373 flat angles C4'-P-C4' energy: -19.750 flat angles P-C4'-P energy: -9.833 tors. eta vs tors. theta energy: -23.699 Dist. restrs. and SS energy: 3.078 (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: 3 Temperature: 1.300000 Total energy: -248.168369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.168369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.133782 (E_RNA) where: Base-Base interactions energy: -170.446 where: short stacking energy: -77.109 Base-Backbone interact. energy: 0.912 local terms energy: -84.599932 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -22.335 flat angles C4'-P-C4' energy: -13.943 flat angles P-C4'-P energy: -10.658 tors. eta vs tors. theta energy: -16.898 Dist. restrs. and SS energy: 5.965 (S_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: -318.553112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.553112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.940972 (E_RNA) where: Base-Base interactions energy: -223.426 where: short stacking energy: -99.475 Base-Backbone interact. energy: -1.209 local terms energy: -94.305297 where: bonds (distance) C4'-P energy: -12.504 bonds (distance) P-C4' energy: -18.232 flat angles C4'-P-C4' energy: -20.138 flat angles P-C4'-P energy: -14.191 tors. eta vs tors. theta energy: -29.239 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: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -393.219225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.219225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.654062 (E_RNA) where: Base-Base interactions energy: -265.837 where: short stacking energy: -124.388 Base-Backbone interact. energy: -0.057 local terms energy: -127.760151 where: bonds (distance) C4'-P energy: -24.257 bonds (distance) P-C4' energy: -23.005 flat angles C4'-P-C4' energy: -27.419 flat angles P-C4'-P energy: -16.094 tors. eta vs tors. theta energy: -36.986 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: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -281.801494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.801494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.107114 (E_RNA) where: Base-Base interactions energy: -191.042 where: short stacking energy: -70.134 Base-Backbone interact. energy: -0.758 local terms energy: -93.306824 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -19.308 flat angles C4'-P-C4' energy: -23.116 flat angles P-C4'-P energy: -9.184 tors. eta vs tors. theta energy: -17.409 Dist. restrs. and SS energy: 3.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -407.620810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.620810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.956913 (E_RNA) where: Base-Base interactions energy: -280.066 where: short stacking energy: -123.245 Base-Backbone interact. energy: -0.004 local terms energy: -127.887321 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -22.286 flat angles C4'-P-C4' energy: -27.172 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: -35.714 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -227.030453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.030453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.883427 (E_RNA) where: Base-Base interactions energy: -142.126 where: short stacking energy: -60.123 Base-Backbone interact. energy: -0.231 local terms energy: -91.526187 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -23.367 flat angles C4'-P-C4' energy: -16.779 flat angles P-C4'-P energy: -12.472 tors. eta vs tors. theta energy: -12.587 Dist. restrs. and SS energy: 6.853 (S_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: -331.170085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.170085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.127737 (E_RNA) where: Base-Base interactions energy: -227.732 where: short stacking energy: -102.134 Base-Backbone interact. energy: -0.742 local terms energy: -103.653889 where: bonds (distance) C4'-P energy: -19.944 bonds (distance) P-C4' energy: -17.884 flat angles C4'-P-C4' energy: -22.021 flat angles P-C4'-P energy: -17.053 tors. eta vs tors. theta energy: -26.753 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: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -301.108472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.108472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.564372 (E_RNA) where: Base-Base interactions energy: -201.381 where: short stacking energy: -86.131 Base-Backbone interact. energy: -0.204 local terms energy: -101.978663 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -22.752 flat angles C4'-P-C4' energy: -25.096 flat angles P-C4'-P energy: -6.804 tors. eta vs tors. theta energy: -22.793 Dist. restrs. and SS energy: 2.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -314.222232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.222232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.835329 (E_RNA) where: Base-Base interactions energy: -224.348 where: short stacking energy: -96.582 Base-Backbone interact. energy: -1.348 local terms energy: -91.139456 where: bonds (distance) C4'-P energy: -13.790 bonds (distance) P-C4' energy: -18.646 flat angles C4'-P-C4' energy: -20.401 flat angles P-C4'-P energy: -16.443 tors. eta vs tors. theta energy: -21.860 Dist. restrs. and SS energy: 2.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -259.870558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.870558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.364701 (E_RNA) where: Base-Base interactions energy: -172.663 where: short stacking energy: -81.667 Base-Backbone interact. energy: -0.975 local terms energy: -90.726771 where: bonds (distance) C4'-P energy: -20.237 bonds (distance) P-C4' energy: -14.407 flat angles C4'-P-C4' energy: -21.988 flat angles P-C4'-P energy: -11.437 tors. eta vs tors. theta energy: -22.657 Dist. restrs. and SS energy: 4.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -360.743259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.743259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.229646 (E_RNA) where: Base-Base interactions energy: -243.056 where: short stacking energy: -110.620 Base-Backbone interact. energy: -0.624 local terms energy: -117.549381 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -24.897 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -27.364 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: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -291.426097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.426097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.628117 (E_RNA) where: Base-Base interactions energy: -210.342 where: short stacking energy: -90.750 Base-Backbone interact. energy: -0.207 local terms energy: -82.079568 where: bonds (distance) C4'-P energy: -12.321 bonds (distance) P-C4' energy: -20.846 flat angles C4'-P-C4' energy: -17.351 flat angles P-C4'-P energy: -9.892 tors. eta vs tors. theta energy: -21.670 Dist. restrs. and SS energy: 1.202 (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: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -393.193086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.193086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.359468 (E_RNA) where: Base-Base interactions energy: -272.044 where: short stacking energy: -124.870 Base-Backbone interact. energy: -0.043 local terms energy: -121.272062 where: bonds (distance) C4'-P energy: -20.226 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -26.493 flat angles P-C4'-P energy: -15.217 tors. eta vs tors. theta energy: -36.072 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: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -418.632853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.632853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.682460 (E_RNA) where: Base-Base interactions energy: -278.455 where: short stacking energy: -121.752 Base-Backbone interact. energy: -0.001 local terms energy: -140.226354 where: bonds (distance) C4'-P energy: -22.427 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -28.065 flat angles P-C4'-P energy: -25.405 tors. eta vs tors. theta energy: -38.422 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: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -270.254154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.254154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.403422 (E_RNA) where: Base-Base interactions energy: -182.018 where: short stacking energy: -65.932 Base-Backbone interact. energy: -0.318 local terms energy: -91.067401 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -22.812 flat angles C4'-P-C4' energy: -21.045 flat angles P-C4'-P energy: -7.067 tors. eta vs tors. theta energy: -16.247 Dist. restrs. and SS energy: 3.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -346.047854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.047854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.389146 (E_RNA) where: Base-Base interactions energy: -230.651 where: short stacking energy: -98.744 Base-Backbone interact. energy: -0.039 local terms energy: -115.699078 where: bonds (distance) C4'-P energy: -14.755 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -25.767 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -31.969 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -239.993804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.993804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.310164 (E_RNA) where: Base-Base interactions energy: -155.315 where: short stacking energy: -73.552 Base-Backbone interact. energy: -0.149 local terms energy: -90.845502 where: bonds (distance) C4'-P energy: -22.787 bonds (distance) P-C4' energy: -21.175 flat angles C4'-P-C4' energy: -19.385 flat angles P-C4'-P energy: -7.960 tors. eta vs tors. theta energy: -19.540 Dist. restrs. and SS energy: 6.316 (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: 4 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -335.168641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.168641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.416801 (E_RNA) where: Base-Base interactions energy: -221.187 where: short stacking energy: -95.950 Base-Backbone interact. energy: -0.662 local terms energy: -114.568009 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -24.393 flat angles C4'-P-C4' energy: -24.230 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -23.543 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -330.657120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.657120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.607001 (E_RNA) where: Base-Base interactions energy: -222.307 where: short stacking energy: -97.551 Base-Backbone interact. energy: -0.383 local terms energy: -109.917523 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -24.522 flat angles C4'-P-C4' energy: -21.867 flat angles P-C4'-P energy: -15.491 tors. eta vs tors. theta energy: -25.682 Dist. restrs. and SS energy: 1.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -336.620934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.620934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.993377 (E_RNA) where: Base-Base interactions energy: -234.724 where: short stacking energy: -104.018 Base-Backbone interact. energy: 0.776 local terms energy: -103.045197 where: bonds (distance) C4'-P energy: -19.627 bonds (distance) P-C4' energy: -22.707 flat angles C4'-P-C4' energy: -22.676 flat angles P-C4'-P energy: -12.930 tors. eta vs tors. theta energy: -25.105 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -253.800132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.800132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.152008 (E_RNA) where: Base-Base interactions energy: -178.677 where: short stacking energy: -74.748 Base-Backbone interact. energy: -0.134 local terms energy: -81.340893 where: bonds (distance) C4'-P energy: -16.397 bonds (distance) P-C4' energy: -25.269 flat angles C4'-P-C4' energy: -15.583 flat angles P-C4'-P energy: -7.260 tors. eta vs tors. theta energy: -16.832 Dist. restrs. and SS energy: 6.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -332.275683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.275683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.504558 (E_RNA) where: Base-Base interactions energy: -217.968 where: short stacking energy: -89.429 Base-Backbone interact. energy: -0.947 local terms energy: -113.588863 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -21.773 flat angles P-C4'-P energy: -11.608 tors. eta vs tors. theta energy: -29.538 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: 5 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -423.796198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.796198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.126321 (E_RNA) where: Base-Base interactions energy: -288.725 where: short stacking energy: -129.790 Base-Backbone interact. energy: -1.056 local terms energy: -134.345903 where: bonds (distance) C4'-P energy: -21.955 bonds (distance) P-C4' energy: -21.654 flat angles C4'-P-C4' energy: -27.656 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -39.441 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -381.256525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.256525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.377411 (E_RNA) where: Base-Base interactions energy: -255.330 where: short stacking energy: -121.742 Base-Backbone interact. energy: -0.648 local terms energy: -125.399354 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -24.306 flat angles P-C4'-P energy: -17.997 tors. eta vs tors. theta energy: -29.990 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: 7 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -381.796037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.796037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.919218 (E_RNA) where: Base-Base interactions energy: -266.202 where: short stacking energy: -116.656 Base-Backbone interact. energy: -0.055 local terms energy: -115.661561 where: bonds (distance) C4'-P energy: -19.202 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -24.747 flat angles P-C4'-P energy: -14.144 tors. eta vs tors. theta energy: -32.975 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: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -277.787594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.787594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.912261 (E_RNA) where: Base-Base interactions energy: -181.806 where: short stacking energy: -95.285 Base-Backbone interact. energy: -0.217 local terms energy: -103.889446 where: bonds (distance) C4'-P energy: -17.047 bonds (distance) P-C4' energy: -21.616 flat angles C4'-P-C4' energy: -21.900 flat angles P-C4'-P energy: -16.501 tors. eta vs tors. theta energy: -26.826 Dist. restrs. and SS energy: 8.125 (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: 4 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -351.176787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.176787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.328390 (E_RNA) where: Base-Base interactions energy: -242.938 where: short stacking energy: -107.453 Base-Backbone interact. energy: 0.126 local terms energy: -108.516200 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -21.834 flat angles P-C4'-P energy: -9.579 tors. eta vs tors. theta energy: -29.770 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -254.060638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.060638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.617672 (E_RNA) where: Base-Base interactions energy: -164.513 where: short stacking energy: -69.306 Base-Backbone interact. energy: -0.497 local terms energy: -91.607216 where: bonds (distance) C4'-P energy: -20.970 bonds (distance) P-C4' energy: -22.358 flat angles C4'-P-C4' energy: -21.132 flat angles P-C4'-P energy: -13.174 tors. eta vs tors. theta energy: -13.974 Dist. restrs. and SS energy: 2.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -347.027044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.027044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.866293 (E_RNA) where: Base-Base interactions energy: -231.843 where: short stacking energy: -104.613 Base-Backbone interact. energy: 0.004 local terms energy: -116.026898 where: bonds (distance) C4'-P energy: -20.470 bonds (distance) P-C4' energy: -23.193 flat angles C4'-P-C4' energy: -24.485 flat angles P-C4'-P energy: -16.695 tors. eta vs tors. theta energy: -31.183 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -329.464797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.464797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.721514 (E_RNA) where: Base-Base interactions energy: -234.000 where: short stacking energy: -97.529 Base-Backbone interact. energy: 0.335 local terms energy: -96.057436 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -18.069 flat angles C4'-P-C4' energy: -19.786 flat angles P-C4'-P energy: -14.067 tors. eta vs tors. theta energy: -24.703 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -341.145031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.145031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.475625 (E_RNA) where: Base-Base interactions energy: -227.388 where: short stacking energy: -101.345 Base-Backbone interact. energy: -0.592 local terms energy: -113.495997 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -23.452 flat angles P-C4'-P energy: -12.427 tors. eta vs tors. theta energy: -29.227 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -305.633360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.633360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.190402 (E_RNA) where: Base-Base interactions energy: -218.976 where: short stacking energy: -89.351 Base-Backbone interact. energy: -0.198 local terms energy: -87.015815 where: bonds (distance) C4'-P energy: -18.382 bonds (distance) P-C4' energy: -15.522 flat angles C4'-P-C4' energy: -18.731 flat angles P-C4'-P energy: -12.030 tors. eta vs tors. theta energy: -22.351 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: 1, replica: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -421.820757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.820757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.930336 (E_RNA) where: Base-Base interactions energy: -296.344 where: short stacking energy: -129.494 Base-Backbone interact. energy: -0.086 local terms energy: -125.500914 where: bonds (distance) C4'-P energy: -25.296 bonds (distance) P-C4' energy: -22.055 flat angles C4'-P-C4' energy: -24.669 flat angles P-C4'-P energy: -16.185 tors. eta vs tors. theta energy: -37.297 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: 7 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -404.059693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.059693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.195450 (E_RNA) where: Base-Base interactions energy: -273.595 where: short stacking energy: -128.810 Base-Backbone interact. energy: -0.172 local terms energy: -130.428327 where: bonds (distance) C4'-P energy: -21.165 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -27.093 flat angles P-C4'-P energy: -19.826 tors. eta vs tors. theta energy: -38.563 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -405.098128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.098128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.706738 (E_RNA) where: Base-Base interactions energy: -269.236 where: short stacking energy: -131.433 Base-Backbone interact. energy: -0.015 local terms energy: -136.455979 where: bonds (distance) C4'-P energy: -26.232 bonds (distance) P-C4' energy: -29.204 flat angles C4'-P-C4' energy: -25.289 flat angles P-C4'-P energy: -17.087 tors. eta vs tors. theta energy: -38.645 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -359.530195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.530195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.911885 (E_RNA) where: Base-Base interactions energy: -255.915 where: short stacking energy: -91.268 Base-Backbone interact. energy: -1.070 local terms energy: -102.927356 where: bonds (distance) C4'-P energy: -20.129 bonds (distance) P-C4' energy: -23.634 flat angles C4'-P-C4' energy: -19.165 flat angles P-C4'-P energy: -14.280 tors. eta vs tors. theta energy: -25.719 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -293.582263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.582263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.350259 (E_RNA) where: Base-Base interactions energy: -196.112 where: short stacking energy: -85.335 Base-Backbone interact. energy: -0.206 local terms energy: -101.032413 where: bonds (distance) C4'-P energy: -19.216 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -23.208 flat angles P-C4'-P energy: -16.425 tors. eta vs tors. theta energy: -18.017 Dist. restrs. and SS energy: 3.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -365.878823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.878823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.344380 (E_RNA) where: Base-Base interactions energy: -246.098 where: short stacking energy: -116.478 Base-Backbone interact. energy: -0.746 local terms energy: -119.499996 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -21.319 flat angles C4'-P-C4' energy: -23.565 flat angles P-C4'-P energy: -18.170 tors. eta vs tors. theta energy: -33.581 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -315.091998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.091998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.464883 (E_RNA) where: Base-Base interactions energy: -215.614 where: short stacking energy: -94.268 Base-Backbone interact. energy: -0.301 local terms energy: -102.549669 where: bonds (distance) C4'-P energy: -20.216 bonds (distance) P-C4' energy: -16.823 flat angles C4'-P-C4' energy: -23.317 flat angles P-C4'-P energy: -14.405 tors. eta vs tors. theta energy: -27.789 Dist. restrs. and SS energy: 3.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -348.579576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.579576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.922332 (E_RNA) where: Base-Base interactions energy: -236.704 where: short stacking energy: -103.530 Base-Backbone interact. energy: -0.129 local terms energy: -112.089380 where: bonds (distance) C4'-P energy: -16.619 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -26.123 flat angles P-C4'-P energy: -11.961 tors. eta vs tors. theta energy: -31.152 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -341.589905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.589905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.131841 (E_RNA) where: Base-Base interactions energy: -237.574 where: short stacking energy: -100.051 Base-Backbone interact. energy: -0.502 local terms energy: -104.055479 where: bonds (distance) C4'-P energy: -17.860 bonds (distance) P-C4' energy: -19.249 flat angles C4'-P-C4' energy: -20.759 flat angles P-C4'-P energy: -17.050 tors. eta vs tors. theta energy: -29.136 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -314.686197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.686197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.128368 (E_RNA) where: Base-Base interactions energy: -215.718 where: short stacking energy: -85.786 Base-Backbone interact. energy: -0.218 local terms energy: -99.192406 where: bonds (distance) C4'-P energy: -20.841 bonds (distance) P-C4' energy: -18.052 flat angles C4'-P-C4' energy: -23.222 flat angles P-C4'-P energy: -15.782 tors. eta vs tors. theta energy: -21.295 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: 7 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -416.811219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.811219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.100668 (E_RNA) where: Base-Base interactions energy: -285.200 where: short stacking energy: -128.351 Base-Backbone interact. energy: -1.172 local terms energy: -130.728633 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -18.590 tors. eta vs tors. theta energy: -39.131 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: 5 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -406.744430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.744430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.110782 (E_RNA) where: Base-Base interactions energy: -280.982 where: short stacking energy: -117.482 Base-Backbone interact. energy: -0.197 local terms energy: -126.931481 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -26.531 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -32.595 Dist. restrs. and SS energy: 1.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -403.199737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.199737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.480207 (E_RNA) where: Base-Base interactions energy: -281.581 where: short stacking energy: -130.394 Base-Backbone interact. energy: -0.171 local terms energy: -121.727742 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -19.155 flat angles C4'-P-C4' energy: -27.493 flat angles P-C4'-P energy: -17.103 tors. eta vs tors. theta energy: -36.266 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -374.398086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.398086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.535035 (E_RNA) where: Base-Base interactions energy: -254.940 where: short stacking energy: -111.788 Base-Backbone interact. energy: -0.495 local terms energy: -119.099482 where: bonds (distance) C4'-P energy: -20.613 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -24.297 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -30.952 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: 10 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -359.663508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.663508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.727249 (E_RNA) where: Base-Base interactions energy: -248.759 where: short stacking energy: -106.573 Base-Backbone interact. energy: -0.121 local terms energy: -110.846663 where: bonds (distance) C4'-P energy: -17.811 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -22.994 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: -26.072 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: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -306.343766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.343766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.524129 (E_RNA) where: Base-Base interactions energy: -212.944 where: short stacking energy: -93.821 Base-Backbone interact. energy: -0.101 local terms energy: -98.479386 where: bonds (distance) C4'-P energy: -12.523 bonds (distance) P-C4' energy: -20.839 flat angles C4'-P-C4' energy: -24.621 flat angles P-C4'-P energy: -17.103 tors. eta vs tors. theta energy: -23.393 Dist. restrs. and SS energy: 5.180 (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: 8 Temperature: 1.200000 Total energy: -352.162892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.162892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.610868 (E_RNA) where: Base-Base interactions energy: -256.639 where: short stacking energy: -104.716 Base-Backbone interact. energy: -0.170 local terms energy: -95.802492 where: bonds (distance) C4'-P energy: -24.754 bonds (distance) P-C4' energy: -17.583 flat angles C4'-P-C4' energy: -18.296 flat angles P-C4'-P energy: -8.041 tors. eta vs tors. theta energy: -27.128 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -326.327679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.327679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.728871 (E_RNA) where: Base-Base interactions energy: -229.700 where: short stacking energy: -106.022 Base-Backbone interact. energy: -0.253 local terms energy: -100.776048 where: bonds (distance) C4'-P energy: -18.978 bonds (distance) P-C4' energy: -19.607 flat angles C4'-P-C4' energy: -19.483 flat angles P-C4'-P energy: -17.709 tors. eta vs tors. theta energy: -25.000 Dist. restrs. and SS energy: 4.401 (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: 8 Temperature: 1.300000 Total energy: -322.568498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.568498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.894374 (E_RNA) where: Base-Base interactions energy: -226.771 where: short stacking energy: -95.249 Base-Backbone interact. energy: -0.855 local terms energy: -95.267625 where: bonds (distance) C4'-P energy: -21.330 bonds (distance) P-C4' energy: -22.821 flat angles C4'-P-C4' energy: -15.422 flat angles P-C4'-P energy: -11.304 tors. eta vs tors. theta energy: -24.391 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -325.068251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.068251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.609964 (E_RNA) where: Base-Base interactions energy: -224.741 where: short stacking energy: -98.321 Base-Backbone interact. energy: -0.974 local terms energy: -99.894657 where: bonds (distance) C4'-P energy: -20.029 bonds (distance) P-C4' energy: -18.833 flat angles C4'-P-C4' energy: -23.181 flat angles P-C4'-P energy: -11.537 tors. eta vs tors. theta energy: -26.315 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: 9 Temperature: 0.900000 Total energy: -417.832211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.832211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.004310 (E_RNA) where: Base-Base interactions energy: -290.218 where: short stacking energy: -129.708 Base-Backbone interact. energy: -1.186 local terms energy: -126.600868 where: bonds (distance) C4'-P energy: -17.004 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -18.054 tors. eta vs tors. theta energy: -40.838 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -411.697777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.697777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.808111 (E_RNA) where: Base-Base interactions energy: -278.306 where: short stacking energy: -127.400 Base-Backbone interact. energy: -0.002 local terms energy: -133.500375 where: bonds (distance) C4'-P energy: -21.943 bonds (distance) P-C4' energy: -24.308 flat angles C4'-P-C4' energy: -28.080 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -37.715 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -407.774308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.774308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.876409 (E_RNA) where: Base-Base interactions energy: -273.803 where: short stacking energy: -119.187 Base-Backbone interact. energy: -0.281 local terms energy: -133.792427 where: bonds (distance) C4'-P energy: -24.133 bonds (distance) P-C4' energy: -24.429 flat angles C4'-P-C4' energy: -25.910 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -39.235 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: 4, replica: 4 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -381.667582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.667582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.280504 (E_RNA) where: Base-Base interactions energy: -267.007 where: short stacking energy: -124.849 Base-Backbone interact. energy: -0.160 local terms energy: -115.113893 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -21.653 flat angles C4'-P-C4' energy: -22.338 flat angles P-C4'-P energy: -13.233 tors. eta vs tors. theta energy: -34.301 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: 5, replica: 10 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -377.009890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.009890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.505206 (E_RNA) where: Base-Base interactions energy: -254.487 where: short stacking energy: -120.265 Base-Backbone interact. energy: -0.606 local terms energy: -122.412334 where: bonds (distance) C4'-P energy: -22.627 bonds (distance) P-C4' energy: -20.668 flat angles C4'-P-C4' energy: -26.434 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -33.225 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -377.355074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.355074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.787885 (E_RNA) where: Base-Base interactions energy: -258.040 where: short stacking energy: -117.560 Base-Backbone interact. energy: -0.139 local terms energy: -119.609099 where: bonds (distance) C4'-P energy: -20.528 bonds (distance) P-C4' energy: -20.997 flat angles C4'-P-C4' energy: -24.782 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -32.239 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -300.337607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.337607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.224714 (E_RNA) where: Base-Base interactions energy: -202.632 where: short stacking energy: -82.760 Base-Backbone interact. energy: -1.143 local terms energy: -100.450192 where: bonds (distance) C4'-P energy: -17.208 bonds (distance) P-C4' energy: -21.582 flat angles C4'-P-C4' energy: -27.039 flat angles P-C4'-P energy: -15.052 tors. eta vs tors. theta energy: -19.569 Dist. restrs. and SS energy: 3.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -346.295860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.295860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.475875 (E_RNA) where: Base-Base interactions energy: -244.929 where: short stacking energy: -109.474 Base-Backbone interact. energy: -0.013 local terms energy: -101.533250 where: bonds (distance) C4'-P energy: -17.640 bonds (distance) P-C4' energy: -19.705 flat angles C4'-P-C4' energy: -21.169 flat angles P-C4'-P energy: -10.490 tors. eta vs tors. theta energy: -32.529 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: 3 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -352.229396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.229396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.431620 (E_RNA) where: Base-Base interactions energy: -240.982 where: short stacking energy: -102.639 Base-Backbone interact. energy: -0.838 local terms energy: -110.611877 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -21.270 flat angles C4'-P-C4' energy: -19.001 flat angles P-C4'-P energy: -16.247 tors. eta vs tors. theta energy: -30.656 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -335.940720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.940720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.323131 (E_RNA) where: Base-Base interactions energy: -220.875 where: short stacking energy: -94.090 Base-Backbone interact. energy: -0.300 local terms energy: -115.148098 where: bonds (distance) C4'-P energy: -26.766 bonds (distance) P-C4' energy: -15.589 flat angles C4'-P-C4' energy: -22.262 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -30.545 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -418.341628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.341628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.493335 (E_RNA) where: Base-Base interactions energy: -279.220 where: short stacking energy: -131.890 Base-Backbone interact. energy: -0.641 local terms energy: -138.631617 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -25.172 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -39.745 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: 7 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -396.163218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.163218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.548265 (E_RNA) where: Base-Base interactions energy: -263.929 where: short stacking energy: -117.079 Base-Backbone interact. energy: -0.340 local terms energy: -132.279650 where: bonds (distance) C4'-P energy: -25.491 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -24.272 flat angles P-C4'-P energy: -18.698 tors. eta vs tors. theta energy: -36.144 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: 5 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -398.115199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.115199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.208608 (E_RNA) where: Base-Base interactions energy: -269.211 where: short stacking energy: -115.693 Base-Backbone interact. energy: -0.009 local terms energy: -128.988322 where: bonds (distance) C4'-P energy: -17.513 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -25.051 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -38.029 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -406.746814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.746814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.973700 (E_RNA) where: Base-Base interactions energy: -277.409 where: short stacking energy: -123.664 Base-Backbone interact. energy: -0.171 local terms energy: -129.394092 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -22.558 flat angles C4'-P-C4' energy: -27.537 flat angles P-C4'-P energy: -15.466 tors. eta vs tors. theta energy: -36.774 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: 10 Temperature: 1.100000 Total energy: -383.579235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.579235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.665568 (E_RNA) where: Base-Base interactions energy: -262.730 where: short stacking energy: -117.420 Base-Backbone interact. energy: -0.087 local terms energy: -120.848992 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -21.813 flat angles P-C4'-P energy: -18.241 tors. eta vs tors. theta energy: -31.588 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: 10 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -366.156316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.156316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.468150 (E_RNA) where: Base-Base interactions energy: -251.806 where: short stacking energy: -112.703 Base-Backbone interact. energy: -0.259 local terms energy: -114.403428 where: bonds (distance) C4'-P energy: -16.146 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -25.578 flat angles P-C4'-P energy: -17.612 tors. eta vs tors. theta energy: -31.921 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -354.240099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.240099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.330281 (E_RNA) where: Base-Base interactions energy: -235.902 where: short stacking energy: -102.241 Base-Backbone interact. energy: 2.430 local terms energy: -120.857990 where: bonds (distance) C4'-P energy: -25.033 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -24.357 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -27.758 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: 1 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -285.135542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.135542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.516703 (E_RNA) where: Base-Base interactions energy: -189.452 where: short stacking energy: -83.606 Base-Backbone interact. energy: -0.671 local terms energy: -95.394217 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -21.312 flat angles C4'-P-C4' energy: -19.624 flat angles P-C4'-P energy: -12.707 tors. eta vs tors. theta energy: -19.838 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -346.760342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.760342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.395775 (E_RNA) where: Base-Base interactions energy: -243.850 where: short stacking energy: -101.706 Base-Backbone interact. energy: -0.627 local terms energy: -102.918465 where: bonds (distance) C4'-P energy: -17.749 bonds (distance) P-C4' energy: -15.106 flat angles C4'-P-C4' energy: -23.652 flat angles P-C4'-P energy: -16.831 tors. eta vs tors. theta energy: -29.580 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: 10, replica: 3 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -339.637513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.637513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.241466 (E_RNA) where: Base-Base interactions energy: -234.222 where: short stacking energy: -108.741 Base-Backbone interact. energy: -0.726 local terms energy: -105.293729 where: bonds (distance) C4'-P energy: -11.708 bonds (distance) P-C4' energy: -19.412 flat angles C4'-P-C4' energy: -26.038 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -31.215 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -416.887406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.887406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.096051 (E_RNA) where: Base-Base interactions energy: -280.135 where: short stacking energy: -135.043 Base-Backbone interact. energy: 0.418 local terms energy: -137.379181 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -26.985 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -38.566 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -423.927515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.927515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.128526 (E_RNA) where: Base-Base interactions energy: -291.728 where: short stacking energy: -135.570 Base-Backbone interact. energy: -0.001 local terms energy: -132.399912 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -25.912 flat angles P-C4'-P energy: -19.681 tors. eta vs tors. theta energy: -38.333 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -405.438122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.438122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.724658 (E_RNA) where: Base-Base interactions energy: -268.292 where: short stacking energy: -119.285 Base-Backbone interact. energy: 0.087 local terms energy: -137.519185 where: bonds (distance) C4'-P energy: -23.376 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -26.099 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -40.188 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -404.067312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.067312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.356351 (E_RNA) where: Base-Base interactions energy: -277.295 where: short stacking energy: -125.086 Base-Backbone interact. energy: -0.062 local terms energy: -126.999480 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -21.884 flat angles C4'-P-C4' energy: -28.191 flat angles P-C4'-P energy: -13.034 tors. eta vs tors. theta energy: -39.611 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: 4 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -391.351748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.351748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.610937 (E_RNA) where: Base-Base interactions energy: -264.221 where: short stacking energy: -116.375 Base-Backbone interact. energy: -0.309 local terms energy: -127.080264 where: bonds (distance) C4'-P energy: -23.549 bonds (distance) P-C4' energy: -26.713 flat angles C4'-P-C4' energy: -22.559 flat angles P-C4'-P energy: -17.124 tors. eta vs tors. theta energy: -37.135 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -368.078795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.078795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.468371 (E_RNA) where: Base-Base interactions energy: -257.745 where: short stacking energy: -116.810 Base-Backbone interact. energy: -0.064 local terms energy: -110.659265 where: bonds (distance) C4'-P energy: -17.612 bonds (distance) P-C4' energy: -22.389 flat angles C4'-P-C4' energy: -24.507 flat angles P-C4'-P energy: -13.361 tors. eta vs tors. theta energy: -32.790 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -369.823390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.823390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.915949 (E_RNA) where: Base-Base interactions energy: -257.535 where: short stacking energy: -113.708 Base-Backbone interact. energy: 3.666 local terms energy: -116.047073 where: bonds (distance) C4'-P energy: -17.650 bonds (distance) P-C4' energy: -24.278 flat angles C4'-P-C4' energy: -25.397 flat angles P-C4'-P energy: -14.933 tors. eta vs tors. theta energy: -33.789 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -358.110462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.110462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.465578 (E_RNA) where: Base-Base interactions energy: -249.954 where: short stacking energy: -105.326 Base-Backbone interact. energy: -0.481 local terms energy: -108.029799 where: bonds (distance) C4'-P energy: -21.205 bonds (distance) P-C4' energy: -12.986 flat angles C4'-P-C4' energy: -25.326 flat angles P-C4'-P energy: -17.109 tors. eta vs tors. theta energy: -31.403 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -301.502406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.502406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.259371 (E_RNA) where: Base-Base interactions energy: -208.225 where: short stacking energy: -88.109 Base-Backbone interact. energy: -1.096 local terms energy: -92.939203 where: bonds (distance) C4'-P energy: -19.592 bonds (distance) P-C4' energy: -15.762 flat angles C4'-P-C4' energy: -19.804 flat angles P-C4'-P energy: -11.416 tors. eta vs tors. theta energy: -26.365 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -337.882994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.882994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.028281 (E_RNA) where: Base-Base interactions energy: -231.170 where: short stacking energy: -100.647 Base-Backbone interact. energy: -0.551 local terms energy: -106.307365 where: bonds (distance) C4'-P energy: -22.279 bonds (distance) P-C4' energy: -18.906 flat angles C4'-P-C4' energy: -19.586 flat angles P-C4'-P energy: -18.798 tors. eta vs tors. theta energy: -26.738 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: 1, replica: 5 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -420.306752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.306752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.861184 (E_RNA) where: Base-Base interactions energy: -291.122 where: short stacking energy: -125.235 Base-Backbone interact. energy: -0.004 local terms energy: -129.735536 where: bonds (distance) C4'-P energy: -27.003 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -23.141 flat angles P-C4'-P energy: -18.229 tors. eta vs tors. theta energy: -35.499 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -393.877291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.877291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.999792 (E_RNA) where: Base-Base interactions energy: -271.247 where: short stacking energy: -115.560 Base-Backbone interact. energy: -0.085 local terms energy: -122.668221 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -19.794 flat angles C4'-P-C4' energy: -22.014 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -34.416 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: 7 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -407.034664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.034664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.185720 (E_RNA) where: Base-Base interactions energy: -280.354 where: short stacking energy: -120.344 Base-Backbone interact. energy: -0.044 local terms energy: -126.787884 where: bonds (distance) C4'-P energy: -19.997 bonds (distance) P-C4' energy: -18.091 flat angles C4'-P-C4' energy: -27.098 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -38.800 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -395.534331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.534331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.553184 (E_RNA) where: Base-Base interactions energy: -271.462 where: short stacking energy: -116.193 Base-Backbone interact. energy: -0.004 local terms energy: -124.087048 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -18.591 flat angles C4'-P-C4' energy: -24.669 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -35.213 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: 4 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -374.096337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.096337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.363216 (E_RNA) where: Base-Base interactions energy: -250.905 where: short stacking energy: -119.285 Base-Backbone interact. energy: -0.151 local terms energy: -123.307585 where: bonds (distance) C4'-P energy: -23.189 bonds (distance) P-C4' energy: -19.433 flat angles C4'-P-C4' energy: -26.995 flat angles P-C4'-P energy: -20.090 tors. eta vs tors. theta energy: -33.600 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: 9 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -368.681734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.681734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.868389 (E_RNA) where: Base-Base interactions energy: -246.389 where: short stacking energy: -113.943 Base-Backbone interact. energy: -0.068 local terms energy: -122.411341 where: bonds (distance) C4'-P energy: -20.531 bonds (distance) P-C4' energy: -22.783 flat angles C4'-P-C4' energy: -26.914 flat angles P-C4'-P energy: -17.350 tors. eta vs tors. theta energy: -34.834 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -360.966766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.966766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.652703 (E_RNA) where: Base-Base interactions energy: -246.684 where: short stacking energy: -122.944 Base-Backbone interact. energy: -0.002 local terms energy: -114.967020 where: bonds (distance) C4'-P energy: -14.872 bonds (distance) P-C4' energy: -16.167 flat angles C4'-P-C4' energy: -23.518 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -38.474 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -358.376004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.376004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.410195 (E_RNA) where: Base-Base interactions energy: -245.007 where: short stacking energy: -103.002 Base-Backbone interact. energy: -0.398 local terms energy: -113.004996 where: bonds (distance) C4'-P energy: -19.169 bonds (distance) P-C4' energy: -24.454 flat angles C4'-P-C4' energy: -21.688 flat angles P-C4'-P energy: -16.501 tors. eta vs tors. theta energy: -31.194 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: 9, replica: 3 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -344.658752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.658752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.789774 (E_RNA) where: Base-Base interactions energy: -241.314 where: short stacking energy: -105.259 Base-Backbone interact. energy: -0.363 local terms energy: -103.112213 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -18.220 flat angles C4'-P-C4' energy: -25.664 flat angles P-C4'-P energy: -6.409 tors. eta vs tors. theta energy: -31.352 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: 1 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -307.532043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.532043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.716560 (E_RNA) where: Base-Base interactions energy: -219.252 where: short stacking energy: -95.734 Base-Backbone interact. energy: -0.133 local terms energy: -88.331335 where: bonds (distance) C4'-P energy: -17.425 bonds (distance) P-C4' energy: -14.008 flat angles C4'-P-C4' energy: -21.158 flat angles P-C4'-P energy: -13.268 tors. eta vs tors. theta energy: -22.473 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: 1, replica: 5 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -418.599732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.599732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.671978 (E_RNA) where: Base-Base interactions energy: -287.113 where: short stacking energy: -134.086 Base-Backbone interact. energy: -0.285 local terms energy: -131.273985 where: bonds (distance) C4'-P energy: -21.086 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -36.845 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -409.392176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.392176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.423309 (E_RNA) where: Base-Base interactions energy: -275.589 where: short stacking energy: -123.643 Base-Backbone interact. energy: -0.188 local terms energy: -133.646867 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -22.909 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -38.084 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: 3, replica: 2 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -392.632834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.632834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.261482 (E_RNA) where: Base-Base interactions energy: -265.000 where: short stacking energy: -122.384 Base-Backbone interact. energy: -0.415 local terms energy: -127.845631 where: bonds (distance) C4'-P energy: -21.306 bonds (distance) P-C4' energy: -23.884 flat angles C4'-P-C4' energy: -26.228 flat angles P-C4'-P energy: -17.850 tors. eta vs tors. theta energy: -38.577 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: 4, replica: 6 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -388.813749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.813749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.845085 (E_RNA) where: Base-Base interactions energy: -271.271 where: short stacking energy: -120.955 Base-Backbone interact. energy: -0.281 local terms energy: -117.293989 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -20.188 flat angles C4'-P-C4' energy: -23.553 flat angles P-C4'-P energy: -16.989 tors. eta vs tors. theta energy: -35.287 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: 4 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -373.005522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.005522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.360096 (E_RNA) where: Base-Base interactions energy: -256.410 where: short stacking energy: -106.300 Base-Backbone interact. energy: -0.208 local terms energy: -116.741324 where: bonds (distance) C4'-P energy: -22.063 bonds (distance) P-C4' energy: -22.017 flat angles C4'-P-C4' energy: -19.484 flat angles P-C4'-P energy: -16.993 tors. eta vs tors. theta energy: -36.183 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -363.962157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.962157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.999549 (E_RNA) where: Base-Base interactions energy: -248.586 where: short stacking energy: -113.695 Base-Backbone interact. energy: -0.416 local terms energy: -114.997737 where: bonds (distance) C4'-P energy: -15.178 bonds (distance) P-C4' energy: -20.445 flat angles C4'-P-C4' energy: -27.617 flat angles P-C4'-P energy: -18.873 tors. eta vs tors. theta energy: -32.885 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: 9 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -357.588147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.588147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.332235 (E_RNA) where: Base-Base interactions energy: -250.529 where: short stacking energy: -104.193 Base-Backbone interact. energy: -1.297 local terms energy: -106.506198 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -20.281 flat angles C4'-P-C4' energy: -22.965 flat angles P-C4'-P energy: -14.441 tors. eta vs tors. theta energy: -27.118 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -366.757761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.757761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.091852 (E_RNA) where: Base-Base interactions energy: -255.193 where: short stacking energy: -109.380 Base-Backbone interact. energy: -0.031 local terms energy: -111.867861 where: bonds (distance) C4'-P energy: -21.111 bonds (distance) P-C4' energy: -20.648 flat angles C4'-P-C4' energy: -23.020 flat angles P-C4'-P energy: -15.375 tors. eta vs tors. theta energy: -31.714 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: 10 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -339.433828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.433828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.619144 (E_RNA) where: Base-Base interactions energy: -241.379 where: short stacking energy: -104.865 Base-Backbone interact. energy: -0.187 local terms energy: -98.053058 where: bonds (distance) C4'-P energy: -18.456 bonds (distance) P-C4' energy: -16.957 flat angles C4'-P-C4' energy: -17.030 flat angles P-C4'-P energy: -18.367 tors. eta vs tors. theta energy: -27.243 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: 1 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -330.241721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.241721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.493797 (E_RNA) where: Base-Base interactions energy: -229.356 where: short stacking energy: -96.273 Base-Backbone interact. energy: -0.099 local terms energy: -101.038647 where: bonds (distance) C4'-P energy: -23.331 bonds (distance) P-C4' energy: -17.405 flat angles C4'-P-C4' energy: -22.616 flat angles P-C4'-P energy: -15.321 tors. eta vs tors. theta energy: -22.366 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: 1, replica: 7 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -416.875367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.875367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.127784 (E_RNA) where: Base-Base interactions energy: -284.030 where: short stacking energy: -128.915 Base-Backbone interact. energy: -0.243 local terms energy: -132.854530 where: bonds (distance) C4'-P energy: -25.661 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -26.563 flat angles P-C4'-P energy: -18.305 tors. eta vs tors. theta energy: -36.708 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: 5 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -416.815166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.815166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.922314 (E_RNA) where: Base-Base interactions energy: -287.380 where: short stacking energy: -122.523 Base-Backbone interact. energy: -0.415 local terms energy: -129.127653 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -20.989 flat angles C4'-P-C4' energy: -26.189 flat angles P-C4'-P energy: -16.671 tors. eta vs tors. theta energy: -41.636 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -395.577746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.577746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.715585 (E_RNA) where: Base-Base interactions energy: -269.008 where: short stacking energy: -115.048 Base-Backbone interact. energy: -0.083 local terms energy: -126.624570 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -23.761 flat angles C4'-P-C4' energy: -25.740 flat angles P-C4'-P energy: -18.044 tors. eta vs tors. theta energy: -34.563 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -398.423871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.423871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.603513 (E_RNA) where: Base-Base interactions energy: -265.905 where: short stacking energy: -126.730 Base-Backbone interact. energy: -0.729 local terms energy: -131.968603 where: bonds (distance) C4'-P energy: -18.619 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -28.277 flat angles P-C4'-P energy: -17.925 tors. eta vs tors. theta energy: -39.606 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: 4 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -386.057952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.057952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.238333 (E_RNA) where: Base-Base interactions energy: -270.261 where: short stacking energy: -118.059 Base-Backbone interact. energy: -0.122 local terms energy: -115.854784 where: bonds (distance) C4'-P energy: -19.802 bonds (distance) P-C4' energy: -20.491 flat angles C4'-P-C4' energy: -25.101 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -32.812 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -377.929091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.929091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.045162 (E_RNA) where: Base-Base interactions energy: -258.807 where: short stacking energy: -113.109 Base-Backbone interact. energy: -0.843 local terms energy: -118.394646 where: bonds (distance) C4'-P energy: -18.648 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -20.700 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -37.532 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: 3 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -369.739211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.739211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.022512 (E_RNA) where: Base-Base interactions energy: -252.274 where: short stacking energy: -113.136 Base-Backbone interact. energy: -0.471 local terms energy: -117.277505 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -20.755 flat angles C4'-P-C4' energy: -22.906 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -29.701 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: 9 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -354.533295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.533295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.912743 (E_RNA) where: Base-Base interactions energy: -238.363 where: short stacking energy: -104.941 Base-Backbone interact. energy: -0.020 local terms energy: -116.529693 where: bonds (distance) C4'-P energy: -22.080 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -20.270 flat angles P-C4'-P energy: -17.904 tors. eta vs tors. theta energy: -32.550 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: 9, replica: 1 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -346.865716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.865716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.161017 (E_RNA) where: Base-Base interactions energy: -236.970 where: short stacking energy: -105.017 Base-Backbone interact. energy: -0.461 local terms energy: -109.730134 where: bonds (distance) C4'-P energy: -24.262 bonds (distance) P-C4' energy: -21.421 flat angles C4'-P-C4' energy: -21.767 flat angles P-C4'-P energy: -15.634 tors. eta vs tors. theta energy: -26.646 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -332.523388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.523388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.255174 (E_RNA) where: Base-Base interactions energy: -228.636 where: short stacking energy: -107.858 Base-Backbone interact. energy: -0.063 local terms energy: -104.556252 where: bonds (distance) C4'-P energy: -21.823 bonds (distance) P-C4' energy: -21.843 flat angles C4'-P-C4' energy: -18.701 flat angles P-C4'-P energy: -17.488 tors. eta vs tors. theta energy: -24.701 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -413.598009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.598009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.879768 (E_RNA) where: Base-Base interactions energy: -282.155 where: short stacking energy: -121.718 Base-Backbone interact. energy: 0.292 local terms energy: -132.016494 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -22.668 flat angles C4'-P-C4' energy: -26.961 flat angles P-C4'-P energy: -19.536 tors. eta vs tors. theta energy: -38.297 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -404.945947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.945947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.289177 (E_RNA) where: Base-Base interactions energy: -272.139 where: short stacking energy: -126.393 Base-Backbone interact. energy: -0.319 local terms energy: -132.830476 where: bonds (distance) C4'-P energy: -24.096 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -26.301 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -36.990 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -402.473109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.473109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.605896 (E_RNA) where: Base-Base interactions energy: -274.118 where: short stacking energy: -112.176 Base-Backbone interact. energy: -0.281 local terms energy: -128.207374 where: bonds (distance) C4'-P energy: -20.886 bonds (distance) P-C4' energy: -21.681 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: -36.359 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: 4 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -387.354133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.354133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.520848 (E_RNA) where: Base-Base interactions energy: -263.963 where: short stacking energy: -115.625 Base-Backbone interact. energy: -0.149 local terms energy: -123.409056 where: bonds (distance) C4'-P energy: -24.046 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -24.824 flat angles P-C4'-P energy: -17.445 tors. eta vs tors. theta energy: -33.700 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: 2 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -399.113250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.113250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.548995 (E_RNA) where: Base-Base interactions energy: -276.363 where: short stacking energy: -130.871 Base-Backbone interact. energy: -0.003 local terms energy: -123.183101 where: bonds (distance) C4'-P energy: -19.023 bonds (distance) P-C4' energy: -21.503 flat angles C4'-P-C4' energy: -24.866 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -36.534 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -371.844608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.844608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.294983 (E_RNA) where: Base-Base interactions energy: -253.741 where: short stacking energy: -109.706 Base-Backbone interact. energy: -0.132 local terms energy: -118.421932 where: bonds (distance) C4'-P energy: -22.229 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -24.331 flat angles P-C4'-P energy: -15.974 tors. eta vs tors. theta energy: -30.512 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -370.590004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.590004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.064214 (E_RNA) where: Base-Base interactions energy: -251.481 where: short stacking energy: -111.256 Base-Backbone interact. energy: -0.498 local terms energy: -119.085448 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -19.341 flat angles C4'-P-C4' energy: -23.191 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -34.023 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -349.269000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.269000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.432712 (E_RNA) where: Base-Base interactions energy: -254.608 where: short stacking energy: -104.929 Base-Backbone interact. energy: -0.263 local terms energy: -94.561594 where: bonds (distance) C4'-P energy: -15.264 bonds (distance) P-C4' energy: -18.310 flat angles C4'-P-C4' energy: -21.571 flat angles P-C4'-P energy: -15.009 tors. eta vs tors. theta energy: -24.407 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: 9, replica: 9 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -348.853633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.853633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.302296 (E_RNA) where: Base-Base interactions energy: -247.176 where: short stacking energy: -103.530 Base-Backbone interact. energy: 0.865 local terms energy: -102.991052 where: bonds (distance) C4'-P energy: -21.322 bonds (distance) P-C4' energy: -14.118 flat angles C4'-P-C4' energy: -18.540 flat angles P-C4'-P energy: -18.130 tors. eta vs tors. theta energy: -30.881 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: 10, replica: 10 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -345.739774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.739774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.788317 (E_RNA) where: Base-Base interactions energy: -243.454 where: short stacking energy: -104.827 Base-Backbone interact. energy: -1.143 local terms energy: -101.191926 where: bonds (distance) C4'-P energy: -18.562 bonds (distance) P-C4' energy: -18.371 flat angles C4'-P-C4' energy: -19.331 flat angles P-C4'-P energy: -13.399 tors. eta vs tors. theta energy: -31.530 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: 1, replica: 6 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -416.800218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.800218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.076888 (E_RNA) where: Base-Base interactions energy: -287.103 where: short stacking energy: -131.024 Base-Backbone interact. energy: -0.058 local terms energy: -129.916085 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -21.415 flat angles C4'-P-C4' energy: -26.483 flat angles P-C4'-P energy: -18.416 tors. eta vs tors. theta energy: -37.719 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: 7 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -419.237262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.237262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.540610 (E_RNA) where: Base-Base interactions energy: -287.692 where: short stacking energy: -133.152 Base-Backbone interact. energy: -0.032 local terms energy: -131.816438 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -18.635 flat angles C4'-P-C4' energy: -27.248 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -40.265 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -404.159926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.159926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.448560 (E_RNA) where: Base-Base interactions energy: -271.607 where: short stacking energy: -119.014 Base-Backbone interact. energy: -0.152 local terms energy: -132.689245 where: bonds (distance) C4'-P energy: -21.334 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -27.090 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -38.001 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: 5 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -386.800397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.800397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.408323 (E_RNA) where: Base-Base interactions energy: -266.457 where: short stacking energy: -113.717 Base-Backbone interact. energy: -0.583 local terms energy: -120.368647 where: bonds (distance) C4'-P energy: -21.607 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -23.603 flat angles P-C4'-P energy: -17.682 tors. eta vs tors. theta energy: -32.043 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: 5, replica: 3 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -385.493935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.493935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.802901 (E_RNA) where: Base-Base interactions energy: -258.998 where: short stacking energy: -122.630 Base-Backbone interact. energy: -0.063 local terms energy: -126.742151 where: bonds (distance) C4'-P energy: -26.385 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -24.875 flat angles P-C4'-P energy: -16.704 tors. eta vs tors. theta energy: -32.561 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -383.400281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.400281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.631065 (E_RNA) where: Base-Base interactions energy: -264.621 where: short stacking energy: -114.272 Base-Backbone interact. energy: -0.010 local terms energy: -118.999840 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -22.424 flat angles C4'-P-C4' energy: -22.808 flat angles P-C4'-P energy: -18.077 tors. eta vs tors. theta energy: -32.445 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -372.522281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.522281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.225219 (E_RNA) where: Base-Base interactions energy: -256.574 where: short stacking energy: -120.040 Base-Backbone interact. energy: -0.907 local terms energy: -115.743517 where: bonds (distance) C4'-P energy: -18.315 bonds (distance) P-C4' energy: -20.180 flat angles C4'-P-C4' energy: -25.260 flat angles P-C4'-P energy: -17.407 tors. eta vs tors. theta energy: -34.581 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -345.690047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.690047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.987198 (E_RNA) where: Base-Base interactions energy: -243.625 where: short stacking energy: -106.462 Base-Backbone interact. energy: -0.313 local terms energy: -102.048578 where: bonds (distance) C4'-P energy: -16.296 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -22.005 flat angles P-C4'-P energy: -14.500 tors. eta vs tors. theta energy: -28.610 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: 10 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -333.134073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.134073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.102949 (E_RNA) where: Base-Base interactions energy: -231.943 where: short stacking energy: -105.948 Base-Backbone interact. energy: -0.061 local terms energy: -102.098316 where: bonds (distance) C4'-P energy: -17.031 bonds (distance) P-C4' energy: -21.647 flat angles C4'-P-C4' energy: -14.049 flat angles P-C4'-P energy: -16.877 tors. eta vs tors. theta energy: -32.493 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -325.762314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.762314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.951617 (E_RNA) where: Base-Base interactions energy: -236.600 where: short stacking energy: -102.025 Base-Backbone interact. energy: -0.461 local terms energy: -88.890674 where: bonds (distance) C4'-P energy: -9.264 bonds (distance) P-C4' energy: -18.579 flat angles C4'-P-C4' energy: -18.714 flat angles P-C4'-P energy: -13.557 tors. eta vs tors. theta energy: -28.777 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: 17 Temperature: 0.900000 Total energy: -434.667103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.667103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.745546 (E_RNA) where: Base-Base interactions energy: -300.403 where: short stacking energy: -131.198 Base-Backbone interact. energy: -1.422 local terms energy: -132.920866 where: bonds (distance) C4'-P energy: -22.238 bonds (distance) P-C4' energy: -21.647 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -38.518 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: 17 Temperature: 0.950000 Total energy: -413.100493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.100493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.234300 (E_RNA) where: Base-Base interactions energy: -278.996 where: short stacking energy: -121.000 Base-Backbone interact. energy: -0.024 local terms energy: -134.214415 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -27.786 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: -41.066 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -392.054051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.054051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.319148 (E_RNA) where: Base-Base interactions energy: -271.956 where: short stacking energy: -117.903 Base-Backbone interact. energy: -0.409 local terms energy: -119.954109 where: bonds (distance) C4'-P energy: -20.862 bonds (distance) P-C4' energy: -22.354 flat angles C4'-P-C4' energy: -26.663 flat angles P-C4'-P energy: -18.690 tors. eta vs tors. theta energy: -31.385 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -401.020959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.020959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.198318 (E_RNA) where: Base-Base interactions energy: -271.510 where: short stacking energy: -128.094 Base-Backbone interact. energy: -0.103 local terms energy: -129.584504 where: bonds (distance) C4'-P energy: -20.552 bonds (distance) P-C4' energy: -26.308 flat angles C4'-P-C4' energy: -24.421 flat angles P-C4'-P energy: -16.745 tors. eta vs tors. theta energy: -41.558 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -378.739431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.739431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.131516 (E_RNA) where: Base-Base interactions energy: -258.496 where: short stacking energy: -118.092 Base-Backbone interact. energy: -0.397 local terms energy: -120.238264 where: bonds (distance) C4'-P energy: -23.405 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -24.516 flat angles P-C4'-P energy: -13.238 tors. eta vs tors. theta energy: -31.594 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -371.112288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.112288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.452237 (E_RNA) where: Base-Base interactions energy: -260.904 where: short stacking energy: -116.924 Base-Backbone interact. energy: -0.368 local terms energy: -110.179709 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -22.054 flat angles C4'-P-C4' energy: -21.888 flat angles P-C4'-P energy: -6.436 tors. eta vs tors. theta energy: -37.790 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: 2 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -369.682189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.682189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.863418 (E_RNA) where: Base-Base interactions energy: -247.106 where: short stacking energy: -115.134 Base-Backbone interact. energy: -0.117 local terms energy: -122.641050 where: bonds (distance) C4'-P energy: -21.422 bonds (distance) P-C4' energy: -24.739 flat angles C4'-P-C4' energy: -25.651 flat angles P-C4'-P energy: -17.535 tors. eta vs tors. theta energy: -33.294 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -351.929466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.929466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.172252 (E_RNA) where: Base-Base interactions energy: -244.313 where: short stacking energy: -106.158 Base-Backbone interact. energy: -0.172 local terms energy: -107.686981 where: bonds (distance) C4'-P energy: -17.508 bonds (distance) P-C4' energy: -20.259 flat angles C4'-P-C4' energy: -21.038 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -29.872 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: 1 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -349.002681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.002681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.145091 (E_RNA) where: Base-Base interactions energy: -236.424 where: short stacking energy: -99.196 Base-Backbone interact. energy: -0.090 local terms energy: -112.631144 where: bonds (distance) C4'-P energy: -25.259 bonds (distance) P-C4' energy: -20.884 flat angles C4'-P-C4' energy: -22.957 flat angles P-C4'-P energy: -18.913 tors. eta vs tors. theta energy: -24.619 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: 9 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -337.703378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.703378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.919991 (E_RNA) where: Base-Base interactions energy: -234.040 where: short stacking energy: -96.916 Base-Backbone interact. energy: -0.144 local terms energy: -104.736070 where: bonds (distance) C4'-P energy: -20.274 bonds (distance) P-C4' energy: -22.769 flat angles C4'-P-C4' energy: -21.460 flat angles P-C4'-P energy: -9.117 tors. eta vs tors. theta energy: -31.117 Dist. restrs. and SS energy: 1.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -419.923167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.923167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.024300 (E_RNA) where: Base-Base interactions energy: -288.365 where: short stacking energy: -135.498 Base-Backbone interact. energy: -0.008 local terms energy: -131.650481 where: bonds (distance) C4'-P energy: -21.081 bonds (distance) P-C4' energy: -23.335 flat angles C4'-P-C4' energy: -27.178 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -38.894 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -410.050462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.050462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.365854 (E_RNA) where: Base-Base interactions energy: -279.578 where: short stacking energy: -127.597 Base-Backbone interact. energy: -0.655 local terms energy: -130.133527 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -23.233 flat angles C4'-P-C4' energy: -27.914 flat angles P-C4'-P energy: -18.236 tors. eta vs tors. theta energy: -38.365 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -408.626645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.626645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.628268 (E_RNA) where: Base-Base interactions energy: -276.884 where: short stacking energy: -125.362 Base-Backbone interact. energy: -0.745 local terms energy: -130.999185 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -27.713 flat angles C4'-P-C4' energy: -24.016 flat angles P-C4'-P energy: -16.891 tors. eta vs tors. theta energy: -38.703 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: 4, replica: 4 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -381.195299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.195299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.427510 (E_RNA) where: Base-Base interactions energy: -252.318 where: short stacking energy: -104.313 Base-Backbone interact. energy: -0.460 local terms energy: -128.649696 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -25.296 flat angles C4'-P-C4' energy: -24.663 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -34.787 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: 8 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -358.184098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.184098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.376572 (E_RNA) where: Base-Base interactions energy: -244.744 where: short stacking energy: -115.240 Base-Backbone interact. energy: -0.500 local terms energy: -113.132566 where: bonds (distance) C4'-P energy: -18.636 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -23.504 flat angles P-C4'-P energy: -15.250 tors. eta vs tors. theta energy: -31.390 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: 3 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -339.694178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.694178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.027259 (E_RNA) where: Base-Base interactions energy: -229.521 where: short stacking energy: -99.080 Base-Backbone interact. energy: -0.546 local terms energy: -109.960436 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -20.151 flat angles C4'-P-C4' energy: -23.619 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -26.175 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -354.083953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.083953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.386652 (E_RNA) where: Base-Base interactions energy: -243.915 where: short stacking energy: -117.275 Base-Backbone interact. energy: -0.576 local terms energy: -109.895200 where: bonds (distance) C4'-P energy: -16.050 bonds (distance) P-C4' energy: -24.366 flat angles C4'-P-C4' energy: -20.503 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -27.533 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: 2 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -347.290637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.290637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.529869 (E_RNA) where: Base-Base interactions energy: -237.616 where: short stacking energy: -102.395 Base-Backbone interact. energy: -0.390 local terms energy: -109.523565 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -18.765 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -15.160 tors. eta vs tors. theta energy: -24.386 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: 1 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -354.708966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.708966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.894937 (E_RNA) where: Base-Base interactions energy: -239.226 where: short stacking energy: -111.337 Base-Backbone interact. energy: -0.106 local terms energy: -115.563683 where: bonds (distance) C4'-P energy: -15.928 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -22.045 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -33.066 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -327.706596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.706596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.984905 (E_RNA) where: Base-Base interactions energy: -217.007 where: short stacking energy: -95.480 Base-Backbone interact. energy: -0.261 local terms energy: -110.716227 where: bonds (distance) C4'-P energy: -24.055 bonds (distance) P-C4' energy: -18.919 flat angles C4'-P-C4' energy: -24.816 flat angles P-C4'-P energy: -15.272 tors. eta vs tors. theta energy: -27.654 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -418.877563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.877563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.039218 (E_RNA) where: Base-Base interactions energy: -282.480 where: short stacking energy: -126.403 Base-Backbone interact. energy: -0.922 local terms energy: -135.637114 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -24.213 flat angles C4'-P-C4' energy: -27.070 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: -39.942 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -403.301143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.301143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.413493 (E_RNA) where: Base-Base interactions energy: -290.033 where: short stacking energy: -131.806 Base-Backbone interact. energy: -0.072 local terms energy: -113.308369 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -22.818 flat angles C4'-P-C4' energy: -22.876 flat angles P-C4'-P energy: -14.808 tors. eta vs tors. theta energy: -32.716 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -400.433306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.433306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.059658 (E_RNA) where: Base-Base interactions energy: -271.855 where: short stacking energy: -128.498 Base-Backbone interact. energy: 0.029 local terms energy: -129.233822 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -27.493 flat angles P-C4'-P energy: -15.855 tors. eta vs tors. theta energy: -35.541 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -391.770244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.770244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.167449 (E_RNA) where: Base-Base interactions energy: -266.280 where: short stacking energy: -117.534 Base-Backbone interact. energy: -0.004 local terms energy: -125.883012 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -21.785 flat angles P-C4'-P energy: -17.040 tors. eta vs tors. theta energy: -37.177 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -361.269142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.269142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.783370 (E_RNA) where: Base-Base interactions energy: -247.166 where: short stacking energy: -101.128 Base-Backbone interact. energy: -0.833 local terms energy: -113.784579 where: bonds (distance) C4'-P energy: -23.401 bonds (distance) P-C4' energy: -22.899 flat angles C4'-P-C4' energy: -22.136 flat angles P-C4'-P energy: -15.254 tors. eta vs tors. theta energy: -30.095 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -360.928183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.928183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.597171 (E_RNA) where: Base-Base interactions energy: -245.150 where: short stacking energy: -111.877 Base-Backbone interact. energy: -0.526 local terms energy: -115.921625 where: bonds (distance) C4'-P energy: -16.494 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -26.362 flat angles P-C4'-P energy: -18.189 tors. eta vs tors. theta energy: -28.357 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -364.360616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.360616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.498902 (E_RNA) where: Base-Base interactions energy: -255.041 where: short stacking energy: -105.605 Base-Backbone interact. energy: -0.526 local terms energy: -108.931990 where: bonds (distance) C4'-P energy: -22.178 bonds (distance) P-C4' energy: -19.534 flat angles C4'-P-C4' energy: -23.116 flat angles P-C4'-P energy: -14.034 tors. eta vs tors. theta energy: -30.070 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: 1 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -352.005066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.005066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.330231 (E_RNA) where: Base-Base interactions energy: -246.672 where: short stacking energy: -111.929 Base-Backbone interact. energy: -0.008 local terms energy: -105.650007 where: bonds (distance) C4'-P energy: -20.890 bonds (distance) P-C4' energy: -15.023 flat angles C4'-P-C4' energy: -19.048 flat angles P-C4'-P energy: -16.451 tors. eta vs tors. theta energy: -34.237 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -344.486383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.486383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.692747 (E_RNA) where: Base-Base interactions energy: -249.776 where: short stacking energy: -118.872 Base-Backbone interact. energy: -0.060 local terms energy: -94.857194 where: bonds (distance) C4'-P energy: -19.494 bonds (distance) P-C4' energy: -18.262 flat angles C4'-P-C4' energy: -16.753 flat angles P-C4'-P energy: -12.699 tors. eta vs tors. theta energy: -27.648 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -323.115747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.115747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.464401 (E_RNA) where: Base-Base interactions energy: -224.531 where: short stacking energy: -93.781 Base-Backbone interact. energy: -0.773 local terms energy: -98.159843 where: bonds (distance) C4'-P energy: -8.613 bonds (distance) P-C4' energy: -22.954 flat angles C4'-P-C4' energy: -24.919 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -20.654 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: 1, replica: 7 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -418.776404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.776404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.847834 (E_RNA) where: Base-Base interactions energy: -279.065 where: short stacking energy: -123.073 Base-Backbone interact. energy: -0.279 local terms energy: -139.503209 where: bonds (distance) C4'-P energy: -25.247 bonds (distance) P-C4' energy: -29.023 flat angles C4'-P-C4' energy: -26.808 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -37.708 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: 5 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -413.853291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.853291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.967053 (E_RNA) where: Base-Base interactions energy: -291.474 where: short stacking energy: -120.535 Base-Backbone interact. energy: -0.148 local terms energy: -122.345107 where: bonds (distance) C4'-P energy: -18.996 bonds (distance) P-C4' energy: -23.013 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -15.643 tors. eta vs tors. theta energy: -35.541 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -401.328563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.328563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.722979 (E_RNA) where: Base-Base interactions energy: -271.293 where: short stacking energy: -120.921 Base-Backbone interact. energy: -0.524 local terms energy: -129.905812 where: bonds (distance) C4'-P energy: -23.988 bonds (distance) P-C4' energy: -22.543 flat angles C4'-P-C4' energy: -24.527 flat angles P-C4'-P energy: -20.007 tors. eta vs tors. theta energy: -38.840 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -396.323208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.323208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.433236 (E_RNA) where: Base-Base interactions energy: -264.467 where: short stacking energy: -118.163 Base-Backbone interact. energy: -0.001 local terms energy: -131.966009 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -25.665 flat angles P-C4'-P energy: -18.932 tors. eta vs tors. theta energy: -36.640 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -368.919458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.919458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.105039 (E_RNA) where: Base-Base interactions energy: -254.028 where: short stacking energy: -119.010 Base-Backbone interact. energy: -0.827 local terms energy: -114.250238 where: bonds (distance) C4'-P energy: -19.986 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -23.983 flat angles P-C4'-P energy: -15.703 tors. eta vs tors. theta energy: -32.019 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: 10 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -370.066128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.066128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.696953 (E_RNA) where: Base-Base interactions energy: -251.170 where: short stacking energy: -104.483 Base-Backbone interact. energy: -0.455 local terms energy: -119.072584 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -20.553 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -30.531 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -369.904881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.904881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.110985 (E_RNA) where: Base-Base interactions energy: -263.807 where: short stacking energy: -122.727 Base-Backbone interact. energy: -0.442 local terms energy: -105.862243 where: bonds (distance) C4'-P energy: -15.785 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -19.691 flat angles P-C4'-P energy: -9.896 tors. eta vs tors. theta energy: -36.290 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -353.128382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.128382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.371369 (E_RNA) where: Base-Base interactions energy: -237.354 where: short stacking energy: -101.668 Base-Backbone interact. energy: 0.100 local terms energy: -117.117318 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -19.779 flat angles C4'-P-C4' energy: -17.303 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -34.604 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -327.163304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.163304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.439806 (E_RNA) where: Base-Base interactions energy: -225.153 where: short stacking energy: -90.216 Base-Backbone interact. energy: -0.484 local terms energy: -101.802603 where: bonds (distance) C4'-P energy: -19.685 bonds (distance) P-C4' energy: -18.605 flat angles C4'-P-C4' energy: -15.453 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: -29.972 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -329.201257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.201257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.273749 (E_RNA) where: Base-Base interactions energy: -212.106 where: short stacking energy: -87.006 Base-Backbone interact. energy: 0.374 local terms energy: -117.541962 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -21.002 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -30.473 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: 1, replica: 7 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -411.614946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.614946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.843266 (E_RNA) where: Base-Base interactions energy: -272.565 where: short stacking energy: -119.754 Base-Backbone interact. energy: -0.006 local terms energy: -139.272225 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -28.288 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -41.710 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -415.224781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.224781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.375063 (E_RNA) where: Base-Base interactions energy: -283.418 where: short stacking energy: -122.157 Base-Backbone interact. energy: -0.009 local terms energy: -131.948034 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -23.907 flat angles C4'-P-C4' energy: -26.865 flat angles P-C4'-P energy: -19.694 tors. eta vs tors. theta energy: -36.534 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: 5 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -401.959874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.959874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.031110 (E_RNA) where: Base-Base interactions energy: -277.823 where: short stacking energy: -123.663 Base-Backbone interact. energy: -0.060 local terms energy: -124.147999 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -14.084 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -18.068 tors. eta vs tors. theta energy: -36.711 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: 21 Temperature: 1.050000 Total energy: -394.751338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.751338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.808029 (E_RNA) where: Base-Base interactions energy: -270.850 where: short stacking energy: -111.917 Base-Backbone interact. energy: -0.028 local terms energy: -123.930778 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -22.393 flat angles P-C4'-P energy: -18.096 tors. eta vs tors. theta energy: -31.311 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: 8 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -360.963626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.963626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.075434 (E_RNA) where: Base-Base interactions energy: -245.194 where: short stacking energy: -107.191 Base-Backbone interact. energy: -0.157 local terms energy: -115.724573 where: bonds (distance) C4'-P energy: -23.342 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -24.362 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -23.487 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: 1 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -366.242768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.242768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.688522 (E_RNA) where: Base-Base interactions energy: -243.312 where: short stacking energy: -107.221 Base-Backbone interact. energy: -0.306 local terms energy: -123.070745 where: bonds (distance) C4'-P energy: -25.772 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -21.417 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -31.784 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: 7, replica: 10 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -361.151328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.151328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.776235 (E_RNA) where: Base-Base interactions energy: -247.234 where: short stacking energy: -105.554 Base-Backbone interact. energy: -0.647 local terms energy: -113.895744 where: bonds (distance) C4'-P energy: -22.350 bonds (distance) P-C4' energy: -19.940 flat angles C4'-P-C4' energy: -25.635 flat angles P-C4'-P energy: -11.851 tors. eta vs tors. theta energy: -34.119 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -341.580854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.580854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.799722 (E_RNA) where: Base-Base interactions energy: -230.890 where: short stacking energy: -108.030 Base-Backbone interact. energy: -0.658 local terms energy: -110.251821 where: bonds (distance) C4'-P energy: -17.434 bonds (distance) P-C4' energy: -21.786 flat angles C4'-P-C4' energy: -25.060 flat angles P-C4'-P energy: -15.886 tors. eta vs tors. theta energy: -30.085 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -322.323221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.323221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.784275 (E_RNA) where: Base-Base interactions energy: -243.190 where: short stacking energy: -97.527 Base-Backbone interact. energy: -0.890 local terms energy: -78.703510 where: bonds (distance) C4'-P energy: -17.371 bonds (distance) P-C4' energy: -9.331 flat angles C4'-P-C4' energy: -19.258 flat angles P-C4'-P energy: -8.982 tors. eta vs tors. theta energy: -23.762 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -354.875101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.875101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.108815 (E_RNA) where: Base-Base interactions energy: -251.536 where: short stacking energy: -104.266 Base-Backbone interact. energy: -0.151 local terms energy: -103.422423 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -20.136 flat angles C4'-P-C4' energy: -21.407 flat angles P-C4'-P energy: -4.420 tors. eta vs tors. theta energy: -32.718 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: 1, replica: 4 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -421.420399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.420399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.559416 (E_RNA) where: Base-Base interactions energy: -284.778 where: short stacking energy: -129.557 Base-Backbone interact. energy: -1.444 local terms energy: -135.336582 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -25.471 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -37.898 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -421.728716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.728716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.966916 (E_RNA) where: Base-Base interactions energy: -294.920 where: short stacking energy: -136.599 Base-Backbone interact. energy: -1.282 local terms energy: -125.764651 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -26.300 flat angles P-C4'-P energy: -14.849 tors. eta vs tors. theta energy: -39.778 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -407.944506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.944506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.279761 (E_RNA) where: Base-Base interactions energy: -281.754 where: short stacking energy: -124.718 Base-Backbone interact. energy: -0.001 local terms energy: -126.525104 where: bonds (distance) C4'-P energy: -22.866 bonds (distance) P-C4' energy: -23.366 flat angles C4'-P-C4' energy: -24.111 flat angles P-C4'-P energy: -18.041 tors. eta vs tors. theta energy: -38.142 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -398.238696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.238696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.745381 (E_RNA) where: Base-Base interactions energy: -270.556 where: short stacking energy: -107.517 Base-Backbone interact. energy: -0.426 local terms energy: -127.763342 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -25.093 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -32.168 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: 8 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -370.862443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.862443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.326865 (E_RNA) where: Base-Base interactions energy: -245.354 where: short stacking energy: -113.299 Base-Backbone interact. energy: -0.075 local terms energy: -125.898095 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -25.838 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: -31.938 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -365.613411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.613411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.892161 (E_RNA) where: Base-Base interactions energy: -244.531 where: short stacking energy: -99.678 Base-Backbone interact. energy: -0.194 local terms energy: -121.166320 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -19.385 flat angles C4'-P-C4' energy: -25.405 flat angles P-C4'-P energy: -17.752 tors. eta vs tors. theta energy: -34.529 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -360.669930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.669930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.125321 (E_RNA) where: Base-Base interactions energy: -244.068 where: short stacking energy: -103.383 Base-Backbone interact. energy: -1.090 local terms energy: -115.966979 where: bonds (distance) C4'-P energy: -17.940 bonds (distance) P-C4' energy: -22.335 flat angles C4'-P-C4' energy: -26.620 flat angles P-C4'-P energy: -15.990 tors. eta vs tors. theta energy: -33.082 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -357.197514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.197514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.797593 (E_RNA) where: Base-Base interactions energy: -242.142 where: short stacking energy: -111.753 Base-Backbone interact. energy: -0.015 local terms energy: -115.639893 where: bonds (distance) C4'-P energy: -18.679 bonds (distance) P-C4' energy: -21.614 flat angles C4'-P-C4' energy: -21.026 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -35.957 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: 2 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -346.553320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.553320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.703278 (E_RNA) where: Base-Base interactions energy: -241.529 where: short stacking energy: -100.995 Base-Backbone interact. energy: -0.229 local terms energy: -104.946066 where: bonds (distance) C4'-P energy: -15.463 bonds (distance) P-C4' energy: -20.819 flat angles C4'-P-C4' energy: -27.307 flat angles P-C4'-P energy: -10.779 tors. eta vs tors. theta energy: -30.577 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -335.596014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.596014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.650396 (E_RNA) where: Base-Base interactions energy: -236.834 where: short stacking energy: -98.749 Base-Backbone interact. energy: 0.271 local terms energy: -100.087886 where: bonds (distance) C4'-P energy: -15.079 bonds (distance) P-C4' energy: -12.142 flat angles C4'-P-C4' energy: -24.540 flat angles P-C4'-P energy: -14.594 tors. eta vs tors. theta energy: -33.733 Dist. restrs. and SS energy: 1.054 (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: 4 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -420.220057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.220057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.609328 (E_RNA) where: Base-Base interactions energy: -282.221 where: short stacking energy: -127.661 Base-Backbone interact. energy: -0.122 local terms energy: -138.266492 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -24.333 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -38.364 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -408.272292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.272292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.812013 (E_RNA) where: Base-Base interactions energy: -275.777 where: short stacking energy: -133.929 Base-Backbone interact. energy: -0.619 local terms energy: -132.416500 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -28.001 flat angles P-C4'-P energy: -11.335 tors. eta vs tors. theta energy: -39.243 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: 3, replica: 7 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -405.657614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.657614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.692195 (E_RNA) where: Base-Base interactions energy: -276.905 where: short stacking energy: -125.711 Base-Backbone interact. energy: -0.001 local terms energy: -128.786161 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -25.350 flat angles C4'-P-C4' energy: -24.115 flat angles P-C4'-P energy: -18.417 tors. eta vs tors. theta energy: -38.236 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -399.515981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.515981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.629042 (E_RNA) where: Base-Base interactions energy: -271.298 where: short stacking energy: -121.889 Base-Backbone interact. energy: -0.067 local terms energy: -128.263426 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -26.897 flat angles C4'-P-C4' energy: -26.005 flat angles P-C4'-P energy: -16.625 tors. eta vs tors. theta energy: -36.041 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -367.416008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.416008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.508084 (E_RNA) where: Base-Base interactions energy: -250.563 where: short stacking energy: -112.223 Base-Backbone interact. energy: -0.222 local terms energy: -116.722353 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -21.852 flat angles C4'-P-C4' energy: -24.899 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -30.795 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -371.682309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.682309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.048652 (E_RNA) where: Base-Base interactions energy: -258.616 where: short stacking energy: -116.743 Base-Backbone interact. energy: -0.006 local terms energy: -113.426938 where: bonds (distance) C4'-P energy: -14.645 bonds (distance) P-C4' energy: -20.511 flat angles C4'-P-C4' energy: -18.949 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -36.928 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -357.953876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.953876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.134286 (E_RNA) where: Base-Base interactions energy: -248.069 where: short stacking energy: -111.402 Base-Backbone interact. energy: 0.489 local terms energy: -110.554469 where: bonds (distance) C4'-P energy: -18.096 bonds (distance) P-C4' energy: -18.202 flat angles C4'-P-C4' energy: -23.579 flat angles P-C4'-P energy: -18.211 tors. eta vs tors. theta energy: -32.467 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: 2 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -346.230507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.230507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.379546 (E_RNA) where: Base-Base interactions energy: -237.911 where: short stacking energy: -93.176 Base-Backbone interact. energy: -0.009 local terms energy: -108.459423 where: bonds (distance) C4'-P energy: -15.591 bonds (distance) P-C4' energy: -24.826 flat angles C4'-P-C4' energy: -24.657 flat angles P-C4'-P energy: -15.345 tors. eta vs tors. theta energy: -28.041 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: 10 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -348.444151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.444151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.744803 (E_RNA) where: Base-Base interactions energy: -240.503 where: short stacking energy: -110.890 Base-Backbone interact. energy: -0.128 local terms energy: -108.113574 where: bonds (distance) C4'-P energy: -18.680 bonds (distance) P-C4' energy: -20.054 flat angles C4'-P-C4' energy: -22.551 flat angles P-C4'-P energy: -14.096 tors. eta vs tors. theta energy: -32.732 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: 3 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -333.918774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.918774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.239706 (E_RNA) where: Base-Base interactions energy: -231.035 where: short stacking energy: -94.889 Base-Backbone interact. energy: -0.229 local terms energy: -102.975268 where: bonds (distance) C4'-P energy: -23.948 bonds (distance) P-C4' energy: -22.457 flat angles C4'-P-C4' energy: -14.218 flat angles P-C4'-P energy: -16.181 tors. eta vs tors. theta energy: -26.171 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: 5 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -416.719712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.719712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.761486 (E_RNA) where: Base-Base interactions energy: -281.397 where: short stacking energy: -129.037 Base-Backbone interact. energy: -0.280 local terms energy: -135.084948 where: bonds (distance) C4'-P energy: -24.374 bonds (distance) P-C4' energy: -24.150 flat angles C4'-P-C4' energy: -26.664 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -39.742 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -418.019746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.019746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.458879 (E_RNA) where: Base-Base interactions energy: -278.542 where: short stacking energy: -129.818 Base-Backbone interact. energy: -0.792 local terms energy: -139.124491 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -26.498 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -40.039 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: 3, replica: 7 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -401.634247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.634247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.678736 (E_RNA) where: Base-Base interactions energy: -272.971 where: short stacking energy: -117.980 Base-Backbone interact. energy: -0.095 local terms energy: -128.612651 where: bonds (distance) C4'-P energy: -19.466 bonds (distance) P-C4' energy: -29.449 flat angles C4'-P-C4' energy: -27.363 flat angles P-C4'-P energy: -18.174 tors. eta vs tors. theta energy: -34.160 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: 4, replica: 6 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -405.872562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.872562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.989377 (E_RNA) where: Base-Base interactions energy: -274.197 where: short stacking energy: -118.132 Base-Backbone interact. energy: -0.854 local terms energy: -130.938053 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -25.871 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -37.498 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: 1 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -385.398339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.398339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.891381 (E_RNA) where: Base-Base interactions energy: -265.359 where: short stacking energy: -122.875 Base-Backbone interact. energy: -0.016 local terms energy: -120.517081 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -22.162 flat angles C4'-P-C4' energy: -22.481 flat angles P-C4'-P energy: -18.228 tors. eta vs tors. theta energy: -36.848 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: 6, replica: 8 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -367.250240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.250240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.527852 (E_RNA) where: Base-Base interactions energy: -251.066 where: short stacking energy: -111.431 Base-Backbone interact. energy: -0.343 local terms energy: -116.118673 where: bonds (distance) C4'-P energy: -19.168 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -22.047 flat angles P-C4'-P energy: -17.005 tors. eta vs tors. theta energy: -31.946 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: 24 Temperature: 1.200000 Total energy: -368.757385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.757385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.769950 (E_RNA) where: Base-Base interactions energy: -254.734 where: short stacking energy: -99.117 Base-Backbone interact. energy: -0.151 local terms energy: -113.884202 where: bonds (distance) C4'-P energy: -19.610 bonds (distance) P-C4' energy: -19.238 flat angles C4'-P-C4' energy: -27.715 flat angles P-C4'-P energy: -14.948 tors. eta vs tors. theta energy: -32.373 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: 9 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -354.811183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.811183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.225793 (E_RNA) where: Base-Base interactions energy: -255.211 where: short stacking energy: -117.212 Base-Backbone interact. energy: -0.020 local terms energy: -99.995269 where: bonds (distance) C4'-P energy: -16.103 bonds (distance) P-C4' energy: -16.058 flat angles C4'-P-C4' energy: -24.014 flat angles P-C4'-P energy: -9.895 tors. eta vs tors. theta energy: -33.926 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -349.592273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.592273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.777164 (E_RNA) where: Base-Base interactions energy: -238.826 where: short stacking energy: -108.384 Base-Backbone interact. energy: -0.091 local terms energy: -110.859864 where: bonds (distance) C4'-P energy: -13.057 bonds (distance) P-C4' energy: -24.823 flat angles C4'-P-C4' energy: -21.510 flat angles P-C4'-P energy: -17.019 tors. eta vs tors. theta energy: -34.452 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: 3 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -345.725613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.725613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.125413 (E_RNA) where: Base-Base interactions energy: -237.669 where: short stacking energy: -103.253 Base-Backbone interact. energy: -0.475 local terms energy: -107.981955 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -24.733 flat angles C4'-P-C4' energy: -22.730 flat angles P-C4'-P energy: -9.425 tors. eta vs tors. theta energy: -28.156 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: 5 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -417.664969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.664969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.825541 (E_RNA) where: Base-Base interactions energy: -288.257 where: short stacking energy: -131.558 Base-Backbone interact. energy: -0.345 local terms energy: -129.223513 where: bonds (distance) C4'-P energy: -20.278 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -24.062 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: -40.569 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -405.134453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.134453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.606681 (E_RNA) where: Base-Base interactions energy: -277.644 where: short stacking energy: -116.314 Base-Backbone interact. energy: -0.251 local terms energy: -127.711221 where: bonds (distance) C4'-P energy: -21.255 bonds (distance) P-C4' energy: -22.590 flat angles C4'-P-C4' energy: -28.394 flat angles P-C4'-P energy: -18.590 tors. eta vs tors. theta energy: -36.881 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: 3, replica: 4 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -402.733978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.733978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.903061 (E_RNA) where: Base-Base interactions energy: -277.246 where: short stacking energy: -119.992 Base-Backbone interact. energy: -0.044 local terms energy: -125.612524 where: bonds (distance) C4'-P energy: -20.783 bonds (distance) P-C4' energy: -25.877 flat angles C4'-P-C4' energy: -22.300 flat angles P-C4'-P energy: -17.250 tors. eta vs tors. theta energy: -39.403 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: 6 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -389.313301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.313301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.398368 (E_RNA) where: Base-Base interactions energy: -263.158 where: short stacking energy: -117.442 Base-Backbone interact. energy: -0.217 local terms energy: -126.023859 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -22.247 flat angles C4'-P-C4' energy: -25.035 flat angles P-C4'-P energy: -15.194 tors. eta vs tors. theta energy: -38.828 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: 25 Temperature: 1.100000 Total energy: -383.440637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.440637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.516370 (E_RNA) where: Base-Base interactions energy: -271.471 where: short stacking energy: -116.919 Base-Backbone interact. energy: -0.741 local terms energy: -111.304909 where: bonds (distance) C4'-P energy: -18.694 bonds (distance) P-C4' energy: -22.053 flat angles C4'-P-C4' energy: -21.140 flat angles P-C4'-P energy: -14.497 tors. eta vs tors. theta energy: -34.920 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -383.895748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.895748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.406813 (E_RNA) where: Base-Base interactions energy: -262.575 where: short stacking energy: -113.842 Base-Backbone interact. energy: 0.257 local terms energy: -122.088915 where: bonds (distance) C4'-P energy: -23.930 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -23.160 flat angles P-C4'-P energy: -18.781 tors. eta vs tors. theta energy: -34.237 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -366.549011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.549011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.880129 (E_RNA) where: Base-Base interactions energy: -261.001 where: short stacking energy: -112.008 Base-Backbone interact. energy: -0.268 local terms energy: -105.611460 where: bonds (distance) C4'-P energy: -14.831 bonds (distance) P-C4' energy: -21.195 flat angles C4'-P-C4' energy: -24.070 flat angles P-C4'-P energy: -12.570 tors. eta vs tors. theta energy: -32.946 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: 10 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -343.489515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.489515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.620108 (E_RNA) where: Base-Base interactions energy: -227.059 where: short stacking energy: -96.576 Base-Backbone interact. energy: -0.274 local terms energy: -116.287615 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -21.504 flat angles C4'-P-C4' energy: -25.703 flat angles P-C4'-P energy: -16.876 tors. eta vs tors. theta energy: -27.509 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: 9 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -342.934854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.934854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.379682 (E_RNA) where: Base-Base interactions energy: -228.354 where: short stacking energy: -85.772 Base-Backbone interact. energy: -0.710 local terms energy: -114.315989 where: bonds (distance) C4'-P energy: -20.709 bonds (distance) P-C4' energy: -26.227 flat angles C4'-P-C4' energy: -21.830 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -27.680 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -335.056068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.056068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.253513 (E_RNA) where: Base-Base interactions energy: -231.303 where: short stacking energy: -93.565 Base-Backbone interact. energy: -0.677 local terms energy: -103.273545 where: bonds (distance) C4'-P energy: -20.179 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -24.245 flat angles P-C4'-P energy: -7.337 tors. eta vs tors. theta energy: -25.237 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: 1, replica: 7 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -418.046578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.046578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.154797 (E_RNA) where: Base-Base interactions energy: -287.223 where: short stacking energy: -125.517 Base-Backbone interact. energy: 1.008 local terms energy: -131.940106 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -26.088 flat angles C4'-P-C4' energy: -22.930 flat angles P-C4'-P energy: -17.530 tors. eta vs tors. theta energy: -38.461 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: 26 Temperature: 0.950000 Total energy: -413.331603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.331603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.422751 (E_RNA) where: Base-Base interactions energy: -284.558 where: short stacking energy: -123.255 Base-Backbone interact. energy: 1.239 local terms energy: -130.103610 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -26.766 flat angles P-C4'-P energy: -16.624 tors. eta vs tors. theta energy: -37.593 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: 6 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -381.280047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.280047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.542617 (E_RNA) where: Base-Base interactions energy: -264.386 where: short stacking energy: -124.664 Base-Backbone interact. energy: -0.786 local terms energy: -116.370960 where: bonds (distance) C4'-P energy: -22.311 bonds (distance) P-C4' energy: -19.544 flat angles C4'-P-C4' energy: -24.712 flat angles P-C4'-P energy: -14.719 tors. eta vs tors. theta energy: -35.085 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -405.477156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.477156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.753627 (E_RNA) where: Base-Base interactions energy: -273.117 where: short stacking energy: -126.520 Base-Backbone interact. energy: -0.074 local terms energy: -132.562463 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -21.419 flat angles C4'-P-C4' energy: -26.225 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: -40.235 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -380.404407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.404407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.412020 (E_RNA) where: Base-Base interactions energy: -261.275 where: short stacking energy: -115.749 Base-Backbone interact. energy: -0.304 local terms energy: -118.833102 where: bonds (distance) C4'-P energy: -17.853 bonds (distance) P-C4' energy: -20.621 flat angles C4'-P-C4' energy: -28.260 flat angles P-C4'-P energy: -17.811 tors. eta vs tors. theta energy: -34.288 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -376.857906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.857906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.963265 (E_RNA) where: Base-Base interactions energy: -258.788 where: short stacking energy: -106.060 Base-Backbone interact. energy: -0.726 local terms energy: -117.449195 where: bonds (distance) C4'-P energy: -21.302 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -23.961 flat angles P-C4'-P energy: -15.700 tors. eta vs tors. theta energy: -31.895 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -355.754419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.754419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.015172 (E_RNA) where: Base-Base interactions energy: -251.718 where: short stacking energy: -106.055 Base-Backbone interact. energy: -0.353 local terms energy: -103.943306 where: bonds (distance) C4'-P energy: -14.751 bonds (distance) P-C4' energy: -21.408 flat angles C4'-P-C4' energy: -25.242 flat angles P-C4'-P energy: -15.135 tors. eta vs tors. theta energy: -27.407 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -336.546684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.546684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.009013 (E_RNA) where: Base-Base interactions energy: -230.508 where: short stacking energy: -102.041 Base-Backbone interact. energy: -0.909 local terms energy: -105.591541 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -21.795 flat angles C4'-P-C4' energy: -21.508 flat angles P-C4'-P energy: -16.602 tors. eta vs tors. theta energy: -24.747 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: 9 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -321.647617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.647617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.841332 (E_RNA) where: Base-Base interactions energy: -223.979 where: short stacking energy: -95.829 Base-Backbone interact. energy: -1.147 local terms energy: -96.715897 where: bonds (distance) C4'-P energy: -17.475 bonds (distance) P-C4' energy: -20.887 flat angles C4'-P-C4' energy: -14.683 flat angles P-C4'-P energy: -18.603 tors. eta vs tors. theta energy: -25.069 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: 3 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -322.157392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.157392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.539832 (E_RNA) where: Base-Base interactions energy: -229.074 where: short stacking energy: -103.352 Base-Backbone interact. energy: -0.170 local terms energy: -93.295431 where: bonds (distance) C4'-P energy: -21.119 bonds (distance) P-C4' energy: -11.190 flat angles C4'-P-C4' energy: -20.624 flat angles P-C4'-P energy: -12.452 tors. eta vs tors. theta energy: -27.911 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -423.662431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.662431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.076386 (E_RNA) where: Base-Base interactions energy: -293.543 where: short stacking energy: -136.478 Base-Backbone interact. energy: -0.295 local terms energy: -130.238434 where: bonds (distance) C4'-P energy: -22.083 bonds (distance) P-C4' energy: -23.358 flat angles C4'-P-C4' energy: -25.309 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -36.812 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: 2, replica: 6 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -404.548703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.548703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.663471 (E_RNA) where: Base-Base interactions energy: -279.511 where: short stacking energy: -128.748 Base-Backbone interact. energy: -0.645 local terms energy: -124.507316 where: bonds (distance) C4'-P energy: -16.083 bonds (distance) P-C4' energy: -24.290 flat angles C4'-P-C4' energy: -24.615 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -39.070 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -386.022967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.022967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.391637 (E_RNA) where: Base-Base interactions energy: -268.792 where: short stacking energy: -124.043 Base-Backbone interact. energy: -0.283 local terms energy: -117.317261 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -19.110 flat angles C4'-P-C4' energy: -22.672 flat angles P-C4'-P energy: -13.588 tors. eta vs tors. theta energy: -38.352 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: 4 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -393.488253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.488253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.031097 (E_RNA) where: Base-Base interactions energy: -267.561 where: short stacking energy: -120.557 Base-Backbone interact. energy: -0.967 local terms energy: -125.502377 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -22.569 flat angles C4'-P-C4' energy: -23.363 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -35.927 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -387.594499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.594499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.693900 (E_RNA) where: Base-Base interactions energy: -266.336 where: short stacking energy: -121.600 Base-Backbone interact. energy: -0.796 local terms energy: -120.561666 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -21.679 flat angles C4'-P-C4' energy: -26.010 flat angles P-C4'-P energy: -16.699 tors. eta vs tors. theta energy: -30.029 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: 8 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -369.988084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.988084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.449722 (E_RNA) where: Base-Base interactions energy: -256.165 where: short stacking energy: -110.954 Base-Backbone interact. energy: -1.753 local terms energy: -112.532243 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -19.015 flat angles C4'-P-C4' energy: -22.980 flat angles P-C4'-P energy: -15.798 tors. eta vs tors. theta energy: -34.292 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -353.923118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.923118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.190004 (E_RNA) where: Base-Base interactions energy: -237.024 where: short stacking energy: -101.113 Base-Backbone interact. energy: -0.131 local terms energy: -117.035313 where: bonds (distance) C4'-P energy: -16.788 bonds (distance) P-C4' energy: -22.715 flat angles C4'-P-C4' energy: -27.351 flat angles P-C4'-P energy: -17.573 tors. eta vs tors. theta energy: -32.609 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -346.983312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.983312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.340711 (E_RNA) where: Base-Base interactions energy: -239.253 where: short stacking energy: -92.341 Base-Backbone interact. energy: -0.247 local terms energy: -107.840052 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -18.556 flat angles C4'-P-C4' energy: -19.772 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -24.657 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -330.479392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.479392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.927755 (E_RNA) where: Base-Base interactions energy: -220.335 where: short stacking energy: -111.500 Base-Backbone interact. energy: -0.095 local terms energy: -110.498027 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -16.248 flat angles C4'-P-C4' energy: -24.763 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -29.406 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -341.613047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.613047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.768441 (E_RNA) where: Base-Base interactions energy: -232.328 where: short stacking energy: -98.389 Base-Backbone interact. energy: -0.043 local terms energy: -109.397280 where: bonds (distance) C4'-P energy: -20.357 bonds (distance) P-C4' energy: -20.104 flat angles C4'-P-C4' energy: -25.143 flat angles P-C4'-P energy: -14.051 tors. eta vs tors. theta energy: -29.743 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: 1, replica: 6 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -414.994870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.994870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.437583 (E_RNA) where: Base-Base interactions energy: -283.273 where: short stacking energy: -128.963 Base-Backbone interact. energy: -0.004 local terms energy: -132.160273 where: bonds (distance) C4'-P energy: -25.720 bonds (distance) P-C4' energy: -25.332 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -13.352 tors. eta vs tors. theta energy: -38.434 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: 7 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -412.692212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.692212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.775444 (E_RNA) where: Base-Base interactions energy: -280.728 where: short stacking energy: -125.932 Base-Backbone interact. energy: -0.007 local terms energy: -132.040601 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -25.588 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -37.968 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: 4 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -402.832184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.832184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.014714 (E_RNA) where: Base-Base interactions energy: -275.488 where: short stacking energy: -125.212 Base-Backbone interact. energy: -0.631 local terms energy: -126.895922 where: bonds (distance) C4'-P energy: -22.663 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -24.928 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: -35.139 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: 5 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -393.190179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.190179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.336913 (E_RNA) where: Base-Base interactions energy: -265.201 where: short stacking energy: -127.126 Base-Backbone interact. energy: -0.405 local terms energy: -127.730870 where: bonds (distance) C4'-P energy: -20.477 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -27.398 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: -36.705 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -391.782679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.782679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.845470 (E_RNA) where: Base-Base interactions energy: -275.052 where: short stacking energy: -128.166 Base-Backbone interact. energy: -0.642 local terms energy: -116.151186 where: bonds (distance) C4'-P energy: -19.403 bonds (distance) P-C4' energy: -16.396 flat angles C4'-P-C4' energy: -25.343 flat angles P-C4'-P energy: -16.366 tors. eta vs tors. theta energy: -38.644 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: 28 Temperature: 1.150000 Total energy: -366.003985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.003985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.184265 (E_RNA) where: Base-Base interactions energy: -255.089 where: short stacking energy: -112.802 Base-Backbone interact. energy: 0.790 local terms energy: -111.885163 where: bonds (distance) C4'-P energy: -16.792 bonds (distance) P-C4' energy: -21.266 flat angles C4'-P-C4' energy: -18.666 flat angles P-C4'-P energy: -18.290 tors. eta vs tors. theta energy: -36.871 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: 28 Temperature: 1.200000 Total energy: -356.076858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.076858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.555857 (E_RNA) where: Base-Base interactions energy: -241.372 where: short stacking energy: -103.100 Base-Backbone interact. energy: -0.218 local terms energy: -114.966150 where: bonds (distance) C4'-P energy: -16.719 bonds (distance) P-C4' energy: -17.204 flat angles C4'-P-C4' energy: -27.186 flat angles P-C4'-P energy: -19.088 tors. eta vs tors. theta energy: -34.770 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: 8, replica: 2 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -355.393046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.393046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.149424 (E_RNA) where: Base-Base interactions energy: -239.907 where: short stacking energy: -110.937 Base-Backbone interact. energy: -0.396 local terms energy: -115.846383 where: bonds (distance) C4'-P energy: -26.295 bonds (distance) P-C4' energy: -21.209 flat angles C4'-P-C4' energy: -22.982 flat angles P-C4'-P energy: -12.693 tors. eta vs tors. theta energy: -32.667 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -340.684993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.684993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.770211 (E_RNA) where: Base-Base interactions energy: -245.879 where: short stacking energy: -100.119 Base-Backbone interact. energy: 5.029 local terms energy: -99.919644 where: bonds (distance) C4'-P energy: -13.966 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -25.333 flat angles P-C4'-P energy: -11.902 tors. eta vs tors. theta energy: -24.788 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: 9 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -343.486530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.486530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.521597 (E_RNA) where: Base-Base interactions energy: -234.069 where: short stacking energy: -97.284 Base-Backbone interact. energy: -0.211 local terms energy: -109.241356 where: bonds (distance) C4'-P energy: -13.917 bonds (distance) P-C4' energy: -21.700 flat angles C4'-P-C4' energy: -26.194 flat angles P-C4'-P energy: -18.529 tors. eta vs tors. theta energy: -28.902 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: 6 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -420.937850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.937850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.161016 (E_RNA) where: Base-Base interactions energy: -287.372 where: short stacking energy: -132.841 Base-Backbone interact. energy: -0.272 local terms energy: -133.517164 where: bonds (distance) C4'-P energy: -15.716 bonds (distance) P-C4' energy: -27.728 flat angles C4'-P-C4' energy: -28.909 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -40.446 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -409.159709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.159709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.525036 (E_RNA) where: Base-Base interactions energy: -281.179 where: short stacking energy: -124.564 Base-Backbone interact. energy: -1.176 local terms energy: -127.170343 where: bonds (distance) C4'-P energy: -21.127 bonds (distance) P-C4' energy: -23.900 flat angles C4'-P-C4' energy: -25.294 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -36.331 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -408.556569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.556569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.688497 (E_RNA) where: Base-Base interactions energy: -279.926 where: short stacking energy: -123.871 Base-Backbone interact. energy: -1.303 local terms energy: -127.459969 where: bonds (distance) C4'-P energy: -21.137 bonds (distance) P-C4' energy: -23.286 flat angles C4'-P-C4' energy: -24.550 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -37.177 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -401.839171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.839171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.019741 (E_RNA) where: Base-Base interactions energy: -276.128 where: short stacking energy: -131.440 Base-Backbone interact. energy: -0.001 local terms energy: -125.891468 where: bonds (distance) C4'-P energy: -22.234 bonds (distance) P-C4' energy: -23.038 flat angles C4'-P-C4' energy: -23.640 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -36.493 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -374.770759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.770759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.191581 (E_RNA) where: Base-Base interactions energy: -260.434 where: short stacking energy: -121.589 Base-Backbone interact. energy: -0.095 local terms energy: -114.662612 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -12.685 flat angles C4'-P-C4' energy: -25.395 flat angles P-C4'-P energy: -17.281 tors. eta vs tors. theta energy: -34.866 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -356.171584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.171584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.528985 (E_RNA) where: Base-Base interactions energy: -253.381 where: short stacking energy: -101.950 Base-Backbone interact. energy: -0.642 local terms energy: -102.506173 where: bonds (distance) C4'-P energy: -22.796 bonds (distance) P-C4' energy: -20.412 flat angles C4'-P-C4' energy: -18.955 flat angles P-C4'-P energy: -14.201 tors. eta vs tors. theta energy: -26.142 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -354.104759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.104759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.369819 (E_RNA) where: Base-Base interactions energy: -253.175 where: short stacking energy: -101.034 Base-Backbone interact. energy: -0.666 local terms energy: -100.528582 where: bonds (distance) C4'-P energy: -16.515 bonds (distance) P-C4' energy: -20.225 flat angles C4'-P-C4' energy: -21.239 flat angles P-C4'-P energy: -14.328 tors. eta vs tors. theta energy: -28.221 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: 3 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -351.180782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.180782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.361378 (E_RNA) where: Base-Base interactions energy: -240.872 where: short stacking energy: -109.694 Base-Backbone interact. energy: -0.748 local terms energy: -109.741019 where: bonds (distance) C4'-P energy: -18.188 bonds (distance) P-C4' energy: -18.729 flat angles C4'-P-C4' energy: -22.412 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -30.721 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: 29 Temperature: 1.300000 Total energy: -366.277381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.277381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.953651 (E_RNA) where: Base-Base interactions energy: -259.333 where: short stacking energy: -111.517 Base-Backbone interact. energy: -0.121 local terms energy: -107.499878 where: bonds (distance) C4'-P energy: -20.957 bonds (distance) P-C4' energy: -15.551 flat angles C4'-P-C4' energy: -22.299 flat angles P-C4'-P energy: -14.589 tors. eta vs tors. theta energy: -34.104 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: 9 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -344.114178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.114178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.293453 (E_RNA) where: Base-Base interactions energy: -246.108 where: short stacking energy: -107.301 Base-Backbone interact. energy: -0.344 local terms energy: -97.841004 where: bonds (distance) C4'-P energy: -14.676 bonds (distance) P-C4' energy: -18.396 flat angles C4'-P-C4' energy: -23.184 flat angles P-C4'-P energy: -7.264 tors. eta vs tors. theta energy: -34.320 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: 1, replica: 7 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -423.046361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.046361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.481373 (E_RNA) where: Base-Base interactions energy: -290.158 where: short stacking energy: -131.469 Base-Backbone interact. energy: -0.699 local terms energy: -132.623852 where: bonds (distance) C4'-P energy: -21.053 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -24.040 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -37.646 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: 2, replica: 6 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -407.312947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.312947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.628737 (E_RNA) where: Base-Base interactions energy: -284.421 where: short stacking energy: -132.160 Base-Backbone interact. energy: -0.045 local terms energy: -123.162640 where: bonds (distance) C4'-P energy: -21.331 bonds (distance) P-C4' energy: -20.412 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -15.319 tors. eta vs tors. theta energy: -38.311 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -415.679121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.679121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.840625 (E_RNA) where: Base-Base interactions energy: -281.691 where: short stacking energy: -125.855 Base-Backbone interact. energy: 1.477 local terms energy: -135.626417 where: bonds (distance) C4'-P energy: -27.859 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -25.867 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -36.362 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: 4 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -405.317028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.317028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.492820 (E_RNA) where: Base-Base interactions energy: -274.856 where: short stacking energy: -124.325 Base-Backbone interact. energy: -0.283 local terms energy: -130.354281 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -23.806 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -33.634 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -364.300436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.300436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.864148 (E_RNA) where: Base-Base interactions energy: -248.687 where: short stacking energy: -114.179 Base-Backbone interact. energy: -0.092 local terms energy: -116.085200 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -19.786 flat angles C4'-P-C4' energy: -24.633 flat angles P-C4'-P energy: -15.791 tors. eta vs tors. theta energy: -35.200 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -362.748375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.748375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.883620 (E_RNA) where: Base-Base interactions energy: -256.455 where: short stacking energy: -113.388 Base-Backbone interact. energy: -0.026 local terms energy: -106.403028 where: bonds (distance) C4'-P energy: -21.881 bonds (distance) P-C4' energy: -17.093 flat angles C4'-P-C4' energy: -19.411 flat angles P-C4'-P energy: -14.770 tors. eta vs tors. theta energy: -33.247 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: 3 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -378.575036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.575036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.657851 (E_RNA) where: Base-Base interactions energy: -262.971 where: short stacking energy: -110.223 Base-Backbone interact. energy: -0.014 local terms energy: -115.672871 where: bonds (distance) C4'-P energy: -19.820 bonds (distance) P-C4' energy: -21.081 flat angles C4'-P-C4' energy: -24.978 flat angles P-C4'-P energy: -17.412 tors. eta vs tors. theta energy: -32.383 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -361.403619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.403619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.067732 (E_RNA) where: Base-Base interactions energy: -255.639 where: short stacking energy: -114.853 Base-Backbone interact. energy: -0.632 local terms energy: -105.796774 where: bonds (distance) C4'-P energy: -15.665 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -22.620 flat angles P-C4'-P energy: -14.574 tors. eta vs tors. theta energy: -29.309 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -355.266597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.266597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.619761 (E_RNA) where: Base-Base interactions energy: -245.244 where: short stacking energy: -101.369 Base-Backbone interact. energy: -0.385 local terms energy: -109.990530 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -18.899 flat angles C4'-P-C4' energy: -22.385 flat angles P-C4'-P energy: -18.308 tors. eta vs tors. theta energy: -29.297 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: 2 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -332.367073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.367073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.455825 (E_RNA) where: Base-Base interactions energy: -241.166 where: short stacking energy: -104.197 Base-Backbone interact. energy: -0.165 local terms energy: -91.124361 where: bonds (distance) C4'-P energy: -19.273 bonds (distance) P-C4' energy: -16.252 flat angles C4'-P-C4' energy: -16.578 flat angles P-C4'-P energy: -10.098 tors. eta vs tors. theta energy: -28.923 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: 1, replica: 7 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -419.862895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.862895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.112215 (E_RNA) where: Base-Base interactions energy: -287.067 where: short stacking energy: -132.773 Base-Backbone interact. energy: -0.248 local terms energy: -132.797205 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -26.074 flat angles C4'-P-C4' energy: -27.662 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -36.323 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -410.722199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.722199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.053427 (E_RNA) where: Base-Base interactions energy: -278.322 where: short stacking energy: -134.692 Base-Backbone interact. energy: -0.050 local terms energy: -132.681320 where: bonds (distance) C4'-P energy: -25.826 bonds (distance) P-C4' energy: -21.176 flat angles C4'-P-C4' energy: -27.867 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -37.843 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: 1 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -390.559287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.559287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.908337 (E_RNA) where: Base-Base interactions energy: -257.305 where: short stacking energy: -113.798 Base-Backbone interact. energy: -0.103 local terms energy: -133.500262 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -24.538 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -35.302 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: 4 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -384.331505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.331505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.486682 (E_RNA) where: Base-Base interactions energy: -267.255 where: short stacking energy: -117.161 Base-Backbone interact. energy: -0.926 local terms energy: -116.305830 where: bonds (distance) C4'-P energy: -21.678 bonds (distance) P-C4' energy: -18.116 flat angles C4'-P-C4' energy: -25.018 flat angles P-C4'-P energy: -15.108 tors. eta vs tors. theta energy: -36.386 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: 31 Temperature: 1.100000 Total energy: -370.124136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.124136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.233592 (E_RNA) where: Base-Base interactions energy: -254.767 where: short stacking energy: -114.340 Base-Backbone interact. energy: -0.092 local terms energy: -115.374351 where: bonds (distance) C4'-P energy: -23.343 bonds (distance) P-C4' energy: -21.013 flat angles C4'-P-C4' energy: -23.310 flat angles P-C4'-P energy: -15.568 tors. eta vs tors. theta energy: -32.141 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: 3 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -361.591564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.591564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.948646 (E_RNA) where: Base-Base interactions energy: -251.250 where: short stacking energy: -102.233 Base-Backbone interact. energy: -0.107 local terms energy: -110.591520 where: bonds (distance) C4'-P energy: -18.978 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -22.955 flat angles P-C4'-P energy: -17.068 tors. eta vs tors. theta energy: -28.436 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -365.113793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.113793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.395670 (E_RNA) where: Base-Base interactions energy: -246.286 where: short stacking energy: -115.578 Base-Backbone interact. energy: -0.243 local terms energy: -118.866452 where: bonds (distance) C4'-P energy: -20.468 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -25.122 flat angles P-C4'-P energy: -14.585 tors. eta vs tors. theta energy: -32.440 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: 31 Temperature: 1.250000 Total energy: -356.058326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.058326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.384688 (E_RNA) where: Base-Base interactions energy: -245.201 where: short stacking energy: -103.749 Base-Backbone interact. energy: -0.253 local terms energy: -110.930694 where: bonds (distance) C4'-P energy: -24.646 bonds (distance) P-C4' energy: -19.668 flat angles C4'-P-C4' energy: -22.456 flat angles P-C4'-P energy: -13.106 tors. eta vs tors. theta energy: -31.055 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: 9 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -370.341131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.341131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.610458 (E_RNA) where: Base-Base interactions energy: -262.534 where: short stacking energy: -120.143 Base-Backbone interact. energy: -0.012 local terms energy: -108.063853 where: bonds (distance) C4'-P energy: -14.263 bonds (distance) P-C4' energy: -15.059 flat angles C4'-P-C4' energy: -25.954 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -34.687 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -344.248525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.248525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.443687 (E_RNA) where: Base-Base interactions energy: -230.132 where: short stacking energy: -87.703 Base-Backbone interact. energy: -0.165 local terms energy: -114.147142 where: bonds (distance) C4'-P energy: -22.639 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -26.355 flat angles P-C4'-P energy: -15.777 tors. eta vs tors. theta energy: -27.038 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: 1, replica: 7 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -419.039605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.039605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.143604 (E_RNA) where: Base-Base interactions energy: -290.479 where: short stacking energy: -130.242 Base-Backbone interact. energy: -0.426 local terms energy: -128.238369 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -24.794 flat angles C4'-P-C4' energy: -25.920 flat angles P-C4'-P energy: -17.127 tors. eta vs tors. theta energy: -37.467 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: 6 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -408.324731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.324731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.473578 (E_RNA) where: Base-Base interactions energy: -269.378 where: short stacking energy: -122.183 Base-Backbone interact. energy: -0.064 local terms energy: -139.030944 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -29.253 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: -37.570 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -404.009716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.009716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.334648 (E_RNA) where: Base-Base interactions energy: -276.322 where: short stacking energy: -123.148 Base-Backbone interact. energy: -0.014 local terms energy: -127.999077 where: bonds (distance) C4'-P energy: -21.330 bonds (distance) P-C4' energy: -22.062 flat angles C4'-P-C4' energy: -27.141 flat angles P-C4'-P energy: -18.401 tors. eta vs tors. theta energy: -39.065 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -386.317616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.317616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.416615 (E_RNA) where: Base-Base interactions energy: -265.883 where: short stacking energy: -113.509 Base-Backbone interact. energy: -1.352 local terms energy: -119.182065 where: bonds (distance) C4'-P energy: -23.251 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -20.536 flat angles P-C4'-P energy: -17.098 tors. eta vs tors. theta energy: -33.501 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: 3 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -388.814871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.814871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.034724 (E_RNA) where: Base-Base interactions energy: -261.629 where: short stacking energy: -114.710 Base-Backbone interact. energy: -0.020 local terms energy: -127.385312 where: bonds (distance) C4'-P energy: -22.477 bonds (distance) P-C4' energy: -23.737 flat angles C4'-P-C4' energy: -24.313 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -34.129 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -378.910548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.910548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.078011 (E_RNA) where: Base-Base interactions energy: -265.505 where: short stacking energy: -113.705 Base-Backbone interact. energy: -0.550 local terms energy: -113.022900 where: bonds (distance) C4'-P energy: -19.520 bonds (distance) P-C4' energy: -17.524 flat angles C4'-P-C4' energy: -24.974 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -30.983 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -371.929709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.929709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.003602 (E_RNA) where: Base-Base interactions energy: -266.833 where: short stacking energy: -106.719 Base-Backbone interact. energy: -0.143 local terms energy: -105.027257 where: bonds (distance) C4'-P energy: -10.759 bonds (distance) P-C4' energy: -24.175 flat angles C4'-P-C4' energy: -19.215 flat angles P-C4'-P energy: -15.758 tors. eta vs tors. theta energy: -35.120 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: 5 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -364.683393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.683393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.769407 (E_RNA) where: Base-Base interactions energy: -255.821 where: short stacking energy: -118.531 Base-Backbone interact. energy: -0.002 local terms energy: -108.946012 where: bonds (distance) C4'-P energy: -17.299 bonds (distance) P-C4' energy: -12.148 flat angles C4'-P-C4' energy: -24.163 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -36.902 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: 9, replica: 2 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -337.334692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.334692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.182989 (E_RNA) where: Base-Base interactions energy: -231.933 where: short stacking energy: -103.943 Base-Backbone interact. energy: -0.091 local terms energy: -106.158726 where: bonds (distance) C4'-P energy: -13.004 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -22.369 flat angles P-C4'-P energy: -14.506 tors. eta vs tors. theta energy: -30.196 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -349.427416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.427416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.508929 (E_RNA) where: Base-Base interactions energy: -238.810 where: short stacking energy: -102.814 Base-Backbone interact. energy: -0.322 local terms energy: -110.376656 where: bonds (distance) C4'-P energy: -20.066 bonds (distance) P-C4' energy: -19.981 flat angles C4'-P-C4' energy: -22.394 flat angles P-C4'-P energy: -18.792 tors. eta vs tors. theta energy: -29.144 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: 33 Temperature: 0.900000 Total energy: -407.964150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.964150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.980885 (E_RNA) where: Base-Base interactions energy: -281.067 where: short stacking energy: -125.933 Base-Backbone interact. energy: -0.154 local terms energy: -126.759974 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -24.932 flat angles C4'-P-C4' energy: -23.315 flat angles P-C4'-P energy: -18.330 tors. eta vs tors. theta energy: -37.211 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: 6 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -417.365451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.365451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.930830 (E_RNA) where: Base-Base interactions energy: -280.157 where: short stacking energy: -128.571 Base-Backbone interact. energy: -0.407 local terms energy: -137.366503 where: bonds (distance) C4'-P energy: -25.478 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -27.080 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -42.144 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: 3, replica: 4 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -402.268303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.268303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.620247 (E_RNA) where: Base-Base interactions energy: -275.113 where: short stacking energy: -129.458 Base-Backbone interact. energy: -0.243 local terms energy: -127.264137 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -27.648 flat angles C4'-P-C4' energy: -25.266 flat angles P-C4'-P energy: -11.644 tors. eta vs tors. theta energy: -38.325 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -390.954031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.954031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.271708 (E_RNA) where: Base-Base interactions energy: -264.453 where: short stacking energy: -120.256 Base-Backbone interact. energy: -0.059 local terms energy: -126.760015 where: bonds (distance) C4'-P energy: -24.485 bonds (distance) P-C4' energy: -24.432 flat angles C4'-P-C4' energy: -26.746 flat angles P-C4'-P energy: -16.516 tors. eta vs tors. theta energy: -34.581 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -372.837939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.837939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.129217 (E_RNA) where: Base-Base interactions energy: -260.341 where: short stacking energy: -111.470 Base-Backbone interact. energy: -0.871 local terms energy: -111.916345 where: bonds (distance) C4'-P energy: -20.061 bonds (distance) P-C4' energy: -19.375 flat angles C4'-P-C4' energy: -25.668 flat angles P-C4'-P energy: -13.034 tors. eta vs tors. theta energy: -33.779 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -388.477052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.477052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.530038 (E_RNA) where: Base-Base interactions energy: -270.188 where: short stacking energy: -128.458 Base-Backbone interact. energy: -0.286 local terms energy: -118.055956 where: bonds (distance) C4'-P energy: -18.092 bonds (distance) P-C4' energy: -19.618 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -16.258 tors. eta vs tors. theta energy: -37.193 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -356.817126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.817126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.258737 (E_RNA) where: Base-Base interactions energy: -248.723 where: short stacking energy: -110.345 Base-Backbone interact. energy: -0.126 local terms energy: -108.409219 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -14.424 flat angles C4'-P-C4' energy: -20.038 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -31.471 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -370.275045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.275045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.518059 (E_RNA) where: Base-Base interactions energy: -255.941 where: short stacking energy: -105.868 Base-Backbone interact. energy: -0.101 local terms energy: -114.475701 where: bonds (distance) C4'-P energy: -18.067 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -22.244 flat angles P-C4'-P energy: -15.780 tors. eta vs tors. theta energy: -33.958 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -341.936165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.936165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.693590 (E_RNA) where: Base-Base interactions energy: -233.440 where: short stacking energy: -100.184 Base-Backbone interact. energy: -0.630 local terms energy: -108.624189 where: bonds (distance) C4'-P energy: -18.138 bonds (distance) P-C4' energy: -17.910 flat angles C4'-P-C4' energy: -23.732 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -31.262 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -338.980945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.980945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.486043 (E_RNA) where: Base-Base interactions energy: -234.380 where: short stacking energy: -97.120 Base-Backbone interact. energy: 0.268 local terms energy: -105.374273 where: bonds (distance) C4'-P energy: -16.845 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -22.552 flat angles P-C4'-P energy: -13.293 tors. eta vs tors. theta energy: -28.702 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: 1, replica: 7 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -409.491904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.491904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.692614 (E_RNA) where: Base-Base interactions energy: -282.319 where: short stacking energy: -125.805 Base-Backbone interact. energy: -0.111 local terms energy: -127.263241 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -29.286 flat angles P-C4'-P energy: -15.650 tors. eta vs tors. theta energy: -34.164 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -398.205343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.205343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.293729 (E_RNA) where: Base-Base interactions energy: -268.302 where: short stacking energy: -128.324 Base-Backbone interact. energy: -0.841 local terms energy: -129.150899 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -24.779 flat angles C4'-P-C4' energy: -27.093 flat angles P-C4'-P energy: -17.783 tors. eta vs tors. theta energy: -37.019 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: 3 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -373.126403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.126403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.348402 (E_RNA) where: Base-Base interactions energy: -264.892 where: short stacking energy: -120.640 Base-Backbone interact. energy: -0.049 local terms energy: -108.407130 where: bonds (distance) C4'-P energy: -19.789 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -20.221 flat angles P-C4'-P energy: -18.750 tors. eta vs tors. theta energy: -29.958 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -404.648456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.648456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.301196 (E_RNA) where: Base-Base interactions energy: -271.448 where: short stacking energy: -118.983 Base-Backbone interact. energy: -0.097 local terms energy: -133.756600 where: bonds (distance) C4'-P energy: -26.092 bonds (distance) P-C4' energy: -21.076 flat angles C4'-P-C4' energy: -27.096 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -38.414 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -385.245009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.245009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.583065 (E_RNA) where: Base-Base interactions energy: -262.926 where: short stacking energy: -118.929 Base-Backbone interact. energy: -0.230 local terms energy: -122.427349 where: bonds (distance) C4'-P energy: -16.913 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -22.257 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -36.020 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -371.160612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.160612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.421098 (E_RNA) where: Base-Base interactions energy: -258.154 where: short stacking energy: -112.475 Base-Backbone interact. energy: -0.303 local terms energy: -112.963402 where: bonds (distance) C4'-P energy: -13.154 bonds (distance) P-C4' energy: -25.150 flat angles C4'-P-C4' energy: -22.346 flat angles P-C4'-P energy: -18.186 tors. eta vs tors. theta energy: -34.128 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: 5 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -359.179573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.179573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.404110 (E_RNA) where: Base-Base interactions energy: -239.002 where: short stacking energy: -98.834 Base-Backbone interact. energy: -0.432 local terms energy: -119.969569 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -19.697 flat angles C4'-P-C4' energy: -24.543 flat angles P-C4'-P energy: -19.474 tors. eta vs tors. theta energy: -28.680 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: 10 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -331.707791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.707791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.769945 (E_RNA) where: Base-Base interactions energy: -231.180 where: short stacking energy: -96.141 Base-Backbone interact. energy: -0.219 local terms energy: -100.370747 where: bonds (distance) C4'-P energy: -16.745 bonds (distance) P-C4' energy: -17.652 flat angles C4'-P-C4' energy: -20.306 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: -28.485 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -355.294130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.294130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.433426 (E_RNA) where: Base-Base interactions energy: -251.690 where: short stacking energy: -107.499 Base-Backbone interact. energy: -0.033 local terms energy: -103.710972 where: bonds (distance) C4'-P energy: -22.809 bonds (distance) P-C4' energy: -15.979 flat angles C4'-P-C4' energy: -15.644 flat angles P-C4'-P energy: -18.170 tors. eta vs tors. theta energy: -31.108 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -321.576977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.576977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.200482 (E_RNA) where: Base-Base interactions energy: -220.491 where: short stacking energy: -93.656 Base-Backbone interact. energy: -0.880 local terms energy: -100.829516 where: bonds (distance) C4'-P energy: -16.347 bonds (distance) P-C4' energy: -18.966 flat angles C4'-P-C4' energy: -20.551 flat angles P-C4'-P energy: -14.722 tors. eta vs tors. theta energy: -30.244 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: 1, replica: 7 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -417.807490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.807490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.991783 (E_RNA) where: Base-Base interactions energy: -280.722 where: short stacking energy: -134.018 Base-Backbone interact. energy: -0.496 local terms energy: -136.774107 where: bonds (distance) C4'-P energy: -24.709 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -37.618 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -396.146487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.146487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.195325 (E_RNA) where: Base-Base interactions energy: -274.738 where: short stacking energy: -125.212 Base-Backbone interact. energy: -0.157 local terms energy: -121.300689 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -19.426 flat angles C4'-P-C4' energy: -24.731 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: -37.138 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -408.240254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.240254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.319101 (E_RNA) where: Base-Base interactions energy: -288.139 where: short stacking energy: -116.947 Base-Backbone interact. energy: -0.318 local terms energy: -119.861877 where: bonds (distance) C4'-P energy: -19.506 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -22.630 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: -35.431 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: 4 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -405.628277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.628277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.734355 (E_RNA) where: Base-Base interactions energy: -285.447 where: short stacking energy: -125.790 Base-Backbone interact. energy: -0.007 local terms energy: -120.280719 where: bonds (distance) C4'-P energy: -18.855 bonds (distance) P-C4' energy: -20.101 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -16.930 tors. eta vs tors. theta energy: -35.608 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: 8 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -396.460255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.460255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.604431 (E_RNA) where: Base-Base interactions energy: -268.283 where: short stacking energy: -124.785 Base-Backbone interact. energy: -0.005 local terms energy: -128.316561 where: bonds (distance) C4'-P energy: -26.207 bonds (distance) P-C4' energy: -21.119 flat angles C4'-P-C4' energy: -27.679 flat angles P-C4'-P energy: -16.450 tors. eta vs tors. theta energy: -36.862 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: 5 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -364.333989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.333989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.593880 (E_RNA) where: Base-Base interactions energy: -236.318 where: short stacking energy: -93.514 Base-Backbone interact. energy: -0.232 local terms energy: -128.044224 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -27.521 flat angles P-C4'-P energy: -20.700 tors. eta vs tors. theta energy: -32.388 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: 1 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -355.422457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.422457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.926244 (E_RNA) where: Base-Base interactions energy: -240.939 where: short stacking energy: -102.327 Base-Backbone interact. energy: -0.779 local terms energy: -114.208040 where: bonds (distance) C4'-P energy: -21.462 bonds (distance) P-C4' energy: -21.555 flat angles C4'-P-C4' energy: -22.606 flat angles P-C4'-P energy: -18.545 tors. eta vs tors. theta energy: -30.040 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -339.231492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.231492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.385764 (E_RNA) where: Base-Base interactions energy: -231.258 where: short stacking energy: -100.454 Base-Backbone interact. energy: -0.499 local terms energy: -107.629440 where: bonds (distance) C4'-P energy: -21.020 bonds (distance) P-C4' energy: -22.938 flat angles C4'-P-C4' energy: -20.581 flat angles P-C4'-P energy: -14.392 tors. eta vs tors. theta energy: -28.698 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: 10 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -360.805605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.805605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.844709 (E_RNA) where: Base-Base interactions energy: -242.157 where: short stacking energy: -104.851 Base-Backbone interact. energy: -0.162 local terms energy: -119.525799 where: bonds (distance) C4'-P energy: -27.752 bonds (distance) P-C4' energy: -23.310 flat angles C4'-P-C4' energy: -20.848 flat angles P-C4'-P energy: -15.029 tors. eta vs tors. theta energy: -32.586 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -331.596953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.596953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.918718 (E_RNA) where: Base-Base interactions energy: -229.654 where: short stacking energy: -104.897 Base-Backbone interact. energy: -0.510 local terms energy: -101.754333 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -20.387 flat angles C4'-P-C4' energy: -21.056 flat angles P-C4'-P energy: -14.956 tors. eta vs tors. theta energy: -22.809 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: 36 Temperature: 0.900000 Total energy: -415.699597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.699597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.808846 (E_RNA) where: Base-Base interactions energy: -286.264 where: short stacking energy: -130.703 Base-Backbone interact. energy: -0.759 local terms energy: -128.785335 where: bonds (distance) C4'-P energy: -21.496 bonds (distance) P-C4' energy: -25.214 flat angles C4'-P-C4' energy: -28.859 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -31.979 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: 36 Temperature: 0.950000 Total energy: -418.932504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.932504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.142551 (E_RNA) where: Base-Base interactions energy: -283.758 where: short stacking energy: -123.598 Base-Backbone interact. energy: -0.810 local terms energy: -134.574542 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -20.796 flat angles C4'-P-C4' energy: -27.446 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: -39.350 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: 36 Temperature: 1.000000 Total energy: -406.922111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.922111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.494037 (E_RNA) where: Base-Base interactions energy: -279.293 where: short stacking energy: -123.087 Base-Backbone interact. energy: -0.042 local terms energy: -128.159615 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -25.312 flat angles P-C4'-P energy: -14.613 tors. eta vs tors. theta energy: -39.387 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -402.398566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.398566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.692927 (E_RNA) where: Base-Base interactions energy: -269.855 where: short stacking energy: -128.400 Base-Backbone interact. energy: -0.003 local terms energy: -132.834587 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -26.907 flat angles C4'-P-C4' energy: -24.786 flat angles P-C4'-P energy: -16.421 tors. eta vs tors. theta energy: -39.183 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: 5 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -373.810990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.810990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.903152 (E_RNA) where: Base-Base interactions energy: -255.768 where: short stacking energy: -108.562 Base-Backbone interact. energy: -0.123 local terms energy: -118.012907 where: bonds (distance) C4'-P energy: -22.746 bonds (distance) P-C4' energy: -18.344 flat angles C4'-P-C4' energy: -25.661 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: -32.487 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -386.055906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.055906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.213080 (E_RNA) where: Base-Base interactions energy: -257.538 where: short stacking energy: -112.912 Base-Backbone interact. energy: -0.062 local terms energy: -128.613977 where: bonds (distance) C4'-P energy: -22.901 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -26.649 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -36.968 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: 2 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -348.399924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.399924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.682420 (E_RNA) where: Base-Base interactions energy: -238.315 where: short stacking energy: -101.630 Base-Backbone interact. energy: 0.343 local terms energy: -110.710550 where: bonds (distance) C4'-P energy: -13.648 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -25.676 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: -30.657 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: 1 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -353.763770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.763770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.778088 (E_RNA) where: Base-Base interactions energy: -250.065 where: short stacking energy: -104.236 Base-Backbone interact. energy: -0.043 local terms energy: -103.669524 where: bonds (distance) C4'-P energy: -17.740 bonds (distance) P-C4' energy: -19.520 flat angles C4'-P-C4' energy: -17.491 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -29.120 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: 9 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -331.902388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.902388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.007543 (E_RNA) where: Base-Base interactions energy: -222.067 where: short stacking energy: -97.831 Base-Backbone interact. energy: -0.092 local terms energy: -109.848343 where: bonds (distance) C4'-P energy: -22.974 bonds (distance) P-C4' energy: -23.626 flat angles C4'-P-C4' energy: -19.510 flat angles P-C4'-P energy: -16.294 tors. eta vs tors. theta energy: -27.445 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: 10, replica: 10 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -319.444191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.444191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.857535 (E_RNA) where: Base-Base interactions energy: -225.499 where: short stacking energy: -96.160 Base-Backbone interact. energy: -0.044 local terms energy: -94.314299 where: bonds (distance) C4'-P energy: -14.570 bonds (distance) P-C4' energy: -17.600 flat angles C4'-P-C4' energy: -17.167 flat angles P-C4'-P energy: -13.911 tors. eta vs tors. theta energy: -31.067 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: 7 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -414.407014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.407014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.501616 (E_RNA) where: Base-Base interactions energy: -287.366 where: short stacking energy: -128.184 Base-Backbone interact. energy: 0.173 local terms energy: -127.309163 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -26.660 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -31.212 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: 37 Temperature: 0.950000 Total energy: -409.549663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.549663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.757305 (E_RNA) where: Base-Base interactions energy: -280.971 where: short stacking energy: -131.267 Base-Backbone interact. energy: -0.615 local terms energy: -128.170887 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -19.709 flat angles C4'-P-C4' energy: -25.782 flat angles P-C4'-P energy: -18.170 tors. eta vs tors. theta energy: -36.404 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: 4 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -401.561594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.561594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.742197 (E_RNA) where: Base-Base interactions energy: -275.750 where: short stacking energy: -124.062 Base-Backbone interact. energy: -0.575 local terms energy: -125.416931 where: bonds (distance) C4'-P energy: -20.656 bonds (distance) P-C4' energy: -21.938 flat angles C4'-P-C4' energy: -25.481 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: -38.530 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -385.937124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.937124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.067992 (E_RNA) where: Base-Base interactions energy: -263.116 where: short stacking energy: -113.434 Base-Backbone interact. energy: -0.072 local terms energy: -122.880238 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -22.337 flat angles P-C4'-P energy: -17.507 tors. eta vs tors. theta energy: -35.438 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -389.300513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.300513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.612348 (E_RNA) where: Base-Base interactions energy: -265.802 where: short stacking energy: -126.422 Base-Backbone interact. energy: -0.590 local terms energy: -123.220853 where: bonds (distance) C4'-P energy: -23.591 bonds (distance) P-C4' energy: -22.036 flat angles C4'-P-C4' energy: -23.835 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: -36.166 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -352.484453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.484453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.004101 (E_RNA) where: Base-Base interactions energy: -243.180 where: short stacking energy: -101.149 Base-Backbone interact. energy: -0.271 local terms energy: -109.553610 where: bonds (distance) C4'-P energy: -22.349 bonds (distance) P-C4' energy: -19.469 flat angles C4'-P-C4' energy: -21.273 flat angles P-C4'-P energy: -14.160 tors. eta vs tors. theta energy: -32.302 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -347.560697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.560697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.053208 (E_RNA) where: Base-Base interactions energy: -242.357 where: short stacking energy: -110.109 Base-Backbone interact. energy: -0.105 local terms energy: -105.590679 where: bonds (distance) C4'-P energy: -9.932 bonds (distance) P-C4' energy: -25.544 flat angles C4'-P-C4' energy: -21.051 flat angles P-C4'-P energy: -16.691 tors. eta vs tors. theta energy: -32.373 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -359.585621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.585621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.184334 (E_RNA) where: Base-Base interactions energy: -245.863 where: short stacking energy: -110.482 Base-Backbone interact. energy: -0.430 local terms energy: -113.891231 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -12.441 flat angles C4'-P-C4' energy: -28.227 flat angles P-C4'-P energy: -15.619 tors. eta vs tors. theta energy: -35.188 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -363.744596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.744596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.964403 (E_RNA) where: Base-Base interactions energy: -240.101 where: short stacking energy: -106.536 Base-Backbone interact. energy: -0.118 local terms energy: -123.744776 where: bonds (distance) C4'-P energy: -22.117 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -25.704 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -32.240 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: 10, replica: 10 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -337.621622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.621622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.082854 (E_RNA) where: Base-Base interactions energy: -220.748 where: short stacking energy: -104.068 Base-Backbone interact. energy: -0.862 local terms energy: -116.473304 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -24.605 flat angles C4'-P-C4' energy: -18.915 flat angles P-C4'-P energy: -18.161 tors. eta vs tors. theta energy: -30.280 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -407.037327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.037327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.344913 (E_RNA) where: Base-Base interactions energy: -278.889 where: short stacking energy: -128.327 Base-Backbone interact. energy: -0.007 local terms energy: -128.449086 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -20.097 flat angles C4'-P-C4' energy: -26.533 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -38.618 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: 7 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -403.558927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.558927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.757873 (E_RNA) where: Base-Base interactions energy: -279.197 where: short stacking energy: -122.812 Base-Backbone interact. energy: -0.147 local terms energy: -124.413829 where: bonds (distance) C4'-P energy: -23.408 bonds (distance) P-C4' energy: -22.083 flat angles C4'-P-C4' energy: -26.870 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -32.025 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: 5 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -387.968227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.968227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.051662 (E_RNA) where: Base-Base interactions energy: -264.387 where: short stacking energy: -114.751 Base-Backbone interact. energy: -0.239 local terms energy: -123.425174 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -25.081 flat angles P-C4'-P energy: -18.185 tors. eta vs tors. theta energy: -33.409 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -401.543458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.543458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.797284 (E_RNA) where: Base-Base interactions energy: -274.090 where: short stacking energy: -124.411 Base-Backbone interact. energy: -0.427 local terms energy: -127.280836 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -20.435 flat angles C4'-P-C4' energy: -24.004 flat angles P-C4'-P energy: -20.890 tors. eta vs tors. theta energy: -38.752 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -400.278690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.278690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.524470 (E_RNA) where: Base-Base interactions energy: -273.313 where: short stacking energy: -117.446 Base-Backbone interact. energy: -0.283 local terms energy: -126.927592 where: bonds (distance) C4'-P energy: -21.541 bonds (distance) P-C4' energy: -20.815 flat angles C4'-P-C4' energy: -26.851 flat angles P-C4'-P energy: -20.708 tors. eta vs tors. theta energy: -37.013 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: 8 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -378.521238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.521238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.711428 (E_RNA) where: Base-Base interactions energy: -258.949 where: short stacking energy: -118.837 Base-Backbone interact. energy: -0.173 local terms energy: -119.589764 where: bonds (distance) C4'-P energy: -21.620 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -19.088 flat angles P-C4'-P energy: -17.334 tors. eta vs tors. theta energy: -37.017 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: 2 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -356.344510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.344510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.068525 (E_RNA) where: Base-Base interactions energy: -241.675 where: short stacking energy: -116.904 Base-Backbone interact. energy: -0.003 local terms energy: -115.390315 where: bonds (distance) C4'-P energy: -26.825 bonds (distance) P-C4' energy: -13.637 flat angles C4'-P-C4' energy: -26.038 flat angles P-C4'-P energy: -12.156 tors. eta vs tors. theta energy: -36.734 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -372.850788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.850788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.425966 (E_RNA) where: Base-Base interactions energy: -266.088 where: short stacking energy: -113.543 Base-Backbone interact. energy: 0.496 local terms energy: -107.834059 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -17.490 flat angles C4'-P-C4' energy: -15.980 flat angles P-C4'-P energy: -17.784 tors. eta vs tors. theta energy: -36.427 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: 9, replica: 9 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -339.220002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.220002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.353429 (E_RNA) where: Base-Base interactions energy: -239.097 where: short stacking energy: -102.129 Base-Backbone interact. energy: -0.341 local terms energy: -100.914813 where: bonds (distance) C4'-P energy: -14.193 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -20.922 flat angles P-C4'-P energy: -14.292 tors. eta vs tors. theta energy: -33.957 Dist. restrs. and SS energy: 1.133 (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: 10 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -330.500480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.500480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.903952 (E_RNA) where: Base-Base interactions energy: -228.003 where: short stacking energy: -96.210 Base-Backbone interact. energy: 0.804 local terms energy: -103.705824 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -19.630 flat angles C4'-P-C4' energy: -20.610 flat angles P-C4'-P energy: -16.248 tors. eta vs tors. theta energy: -25.847 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: 1, replica: 3 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -430.395247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.395247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.580147 (E_RNA) where: Base-Base interactions energy: -292.270 where: short stacking energy: -129.952 Base-Backbone interact. energy: -0.334 local terms energy: -137.975763 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -25.955 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -37.494 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: 7 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -415.288605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.288605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.549846 (E_RNA) where: Base-Base interactions energy: -285.739 where: short stacking energy: -123.923 Base-Backbone interact. energy: -0.055 local terms energy: -129.755850 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -23.707 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -35.992 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -404.062409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.062409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.437401 (E_RNA) where: Base-Base interactions energy: -277.733 where: short stacking energy: -117.886 Base-Backbone interact. energy: -0.577 local terms energy: -126.128082 where: bonds (distance) C4'-P energy: -22.912 bonds (distance) P-C4' energy: -23.810 flat angles C4'-P-C4' energy: -24.879 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -32.894 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -398.359991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.359991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.574648 (E_RNA) where: Base-Base interactions energy: -271.914 where: short stacking energy: -122.637 Base-Backbone interact. energy: -1.230 local terms energy: -125.430496 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -21.538 flat angles C4'-P-C4' energy: -27.935 flat angles P-C4'-P energy: -15.571 tors. eta vs tors. theta energy: -37.155 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: 4 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -383.608946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.608946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.769491 (E_RNA) where: Base-Base interactions energy: -275.553 where: short stacking energy: -121.458 Base-Backbone interact. energy: 0.635 local terms energy: -108.851144 where: bonds (distance) C4'-P energy: -17.977 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -20.204 flat angles P-C4'-P energy: -17.438 tors. eta vs tors. theta energy: -31.249 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: 2 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -357.884687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.884687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.417438 (E_RNA) where: Base-Base interactions energy: -244.052 where: short stacking energy: -105.040 Base-Backbone interact. energy: 1.176 local terms energy: -115.540894 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -25.381 flat angles P-C4'-P energy: -16.637 tors. eta vs tors. theta energy: -26.548 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: 7, replica: 8 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -350.816866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.816866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.166773 (E_RNA) where: Base-Base interactions energy: -229.161 where: short stacking energy: -104.895 Base-Backbone interact. energy: -0.667 local terms energy: -121.338746 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -22.148 flat angles C4'-P-C4' energy: -24.624 flat angles P-C4'-P energy: -16.943 tors. eta vs tors. theta energy: -34.250 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: 39 Temperature: 1.250000 Total energy: -363.608214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.608214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.568586 (E_RNA) where: Base-Base interactions energy: -252.180 where: short stacking energy: -112.684 Base-Backbone interact. energy: -0.119 local terms energy: -112.269572 where: bonds (distance) C4'-P energy: -16.045 bonds (distance) P-C4' energy: -14.378 flat angles C4'-P-C4' energy: -28.126 flat angles P-C4'-P energy: -19.535 tors. eta vs tors. theta energy: -34.186 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: 9, replica: 1 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -365.677068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.677068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.018931 (E_RNA) where: Base-Base interactions energy: -252.056 where: short stacking energy: -109.409 Base-Backbone interact. energy: -0.003 local terms energy: -113.960045 where: bonds (distance) C4'-P energy: -14.679 bonds (distance) P-C4' energy: -20.748 flat angles C4'-P-C4' energy: -25.210 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -34.595 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: 10 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -334.741052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.741052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.247328 (E_RNA) where: Base-Base interactions energy: -231.507 where: short stacking energy: -96.131 Base-Backbone interact. energy: 0.071 local terms energy: -103.810991 where: bonds (distance) C4'-P energy: -14.627 bonds (distance) P-C4' energy: -18.964 flat angles C4'-P-C4' energy: -21.891 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -29.139 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: 1, replica: 3 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -414.839859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.839859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.383472 (E_RNA) where: Base-Base interactions energy: -281.398 where: short stacking energy: -132.000 Base-Backbone interact. energy: -0.469 local terms energy: -133.516322 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -25.149 flat angles C4'-P-C4' energy: -26.798 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -33.055 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: 7 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -410.345450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.345450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.443936 (E_RNA) where: Base-Base interactions energy: -288.027 where: short stacking energy: -125.934 Base-Backbone interact. energy: -1.230 local terms energy: -121.187298 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -22.419 flat angles C4'-P-C4' energy: -26.729 flat angles P-C4'-P energy: -16.805 tors. eta vs tors. theta energy: -32.659 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -406.772341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.772341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.006713 (E_RNA) where: Base-Base interactions energy: -278.227 where: short stacking energy: -126.264 Base-Backbone interact. energy: -0.155 local terms energy: -128.624511 where: bonds (distance) C4'-P energy: -24.907 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -25.461 flat angles P-C4'-P energy: -16.428 tors. eta vs tors. theta energy: -38.012 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -393.154868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.154868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.349794 (E_RNA) where: Base-Base interactions energy: -274.512 where: short stacking energy: -129.290 Base-Backbone interact. energy: 0.509 local terms energy: -119.346710 where: bonds (distance) C4'-P energy: -25.939 bonds (distance) P-C4' energy: -19.891 flat angles C4'-P-C4' energy: -23.449 flat angles P-C4'-P energy: -13.810 tors. eta vs tors. theta energy: -36.258 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: 40 Temperature: 1.100000 Total energy: -376.683229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.683229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.839066 (E_RNA) where: Base-Base interactions energy: -268.008 where: short stacking energy: -120.486 Base-Backbone interact. energy: -0.088 local terms energy: -108.743548 where: bonds (distance) C4'-P energy: -17.332 bonds (distance) P-C4' energy: -13.211 flat angles C4'-P-C4' energy: -27.584 flat angles P-C4'-P energy: -15.045 tors. eta vs tors. theta energy: -35.571 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -384.965900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.965900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.191836 (E_RNA) where: Base-Base interactions energy: -273.559 where: short stacking energy: -114.789 Base-Backbone interact. energy: -0.418 local terms energy: -111.214797 where: bonds (distance) C4'-P energy: -13.815 bonds (distance) P-C4' energy: -23.438 flat angles C4'-P-C4' energy: -25.758 flat angles P-C4'-P energy: -14.639 tors. eta vs tors. theta energy: -33.564 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -361.863216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.863216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.049864 (E_RNA) where: Base-Base interactions energy: -251.604 where: short stacking energy: -110.771 Base-Backbone interact. energy: -0.005 local terms energy: -110.441298 where: bonds (distance) C4'-P energy: -19.694 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -22.094 flat angles P-C4'-P energy: -13.317 tors. eta vs tors. theta energy: -32.913 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -342.886959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.886959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.227303 (E_RNA) where: Base-Base interactions energy: -223.175 where: short stacking energy: -102.499 Base-Backbone interact. energy: -0.932 local terms energy: -119.120823 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -21.925 flat angles C4'-P-C4' energy: -23.726 flat angles P-C4'-P energy: -16.214 tors. eta vs tors. theta energy: -31.816 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: 10 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -338.599141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.599141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.753074 (E_RNA) where: Base-Base interactions energy: -239.795 where: short stacking energy: -100.132 Base-Backbone interact. energy: -0.055 local terms energy: -98.902689 where: bonds (distance) C4'-P energy: -18.512 bonds (distance) P-C4' energy: -18.370 flat angles C4'-P-C4' energy: -23.000 flat angles P-C4'-P energy: -11.642 tors. eta vs tors. theta energy: -27.379 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -349.790137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.790137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.343410 (E_RNA) where: Base-Base interactions energy: -243.131 where: short stacking energy: -105.350 Base-Backbone interact. energy: -0.168 local terms energy: -107.044731 where: bonds (distance) C4'-P energy: -19.690 bonds (distance) P-C4' energy: -19.747 flat angles C4'-P-C4' energy: -25.339 flat angles P-C4'-P energy: -11.624 tors. eta vs tors. theta energy: -30.645 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -418.396818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.396818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.652805 (E_RNA) where: Base-Base interactions energy: -284.970 where: short stacking energy: -130.260 Base-Backbone interact. energy: -0.005 local terms energy: -133.678067 where: bonds (distance) C4'-P energy: -23.873 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -26.150 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -38.510 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: 6 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -417.165653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.165653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.463949 (E_RNA) where: Base-Base interactions energy: -282.813 where: short stacking energy: -121.121 Base-Backbone interact. energy: -0.002 local terms energy: -134.649083 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -28.401 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -38.422 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: 7 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -392.515218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.515218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.843825 (E_RNA) where: Base-Base interactions energy: -262.590 where: short stacking energy: -121.691 Base-Backbone interact. energy: -0.022 local terms energy: -130.231931 where: bonds (distance) C4'-P energy: -24.390 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -26.777 flat angles P-C4'-P energy: -16.410 tors. eta vs tors. theta energy: -37.253 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -392.482482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.482482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.801704 (E_RNA) where: Base-Base interactions energy: -268.376 where: short stacking energy: -123.833 Base-Backbone interact. energy: -0.006 local terms energy: -124.419682 where: bonds (distance) C4'-P energy: -22.632 bonds (distance) P-C4' energy: -20.714 flat angles C4'-P-C4' energy: -25.474 flat angles P-C4'-P energy: -17.860 tors. eta vs tors. theta energy: -37.740 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -389.699542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.699542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.704932 (E_RNA) where: Base-Base interactions energy: -277.978 where: short stacking energy: -125.582 Base-Backbone interact. energy: -0.240 local terms energy: -111.487225 where: bonds (distance) C4'-P energy: -24.564 bonds (distance) P-C4' energy: -19.312 flat angles C4'-P-C4' energy: -21.301 flat angles P-C4'-P energy: -11.514 tors. eta vs tors. theta energy: -34.797 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: 9 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -381.249318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.249318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.456231 (E_RNA) where: Base-Base interactions energy: -261.391 where: short stacking energy: -123.347 Base-Backbone interact. energy: -0.067 local terms energy: -119.998724 where: bonds (distance) C4'-P energy: -19.317 bonds (distance) P-C4' energy: -24.684 flat angles C4'-P-C4' energy: -22.868 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -34.285 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -372.041033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.041033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.420797 (E_RNA) where: Base-Base interactions energy: -250.825 where: short stacking energy: -113.198 Base-Backbone interact. energy: -0.116 local terms energy: -121.478958 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -26.324 flat angles P-C4'-P energy: -14.377 tors. eta vs tors. theta energy: -32.197 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: 10 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -335.407636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.407636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.764055 (E_RNA) where: Base-Base interactions energy: -230.793 where: short stacking energy: -98.619 Base-Backbone interact. energy: -0.224 local terms energy: -104.746919 where: bonds (distance) C4'-P energy: -18.485 bonds (distance) P-C4' energy: -20.459 flat angles C4'-P-C4' energy: -20.537 flat angles P-C4'-P energy: -15.343 tors. eta vs tors. theta energy: -29.923 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -330.109941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.109941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.455477 (E_RNA) where: Base-Base interactions energy: -229.204 where: short stacking energy: -102.821 Base-Backbone interact. energy: -0.081 local terms energy: -101.170538 where: bonds (distance) C4'-P energy: -17.504 bonds (distance) P-C4' energy: -20.762 flat angles C4'-P-C4' energy: -25.619 flat angles P-C4'-P energy: -13.007 tors. eta vs tors. theta energy: -24.278 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -343.275403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.275403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.889904 (E_RNA) where: Base-Base interactions energy: -246.778 where: short stacking energy: -111.092 Base-Backbone interact. energy: -0.454 local terms energy: -96.658199 where: bonds (distance) C4'-P energy: -17.823 bonds (distance) P-C4' energy: -12.856 flat angles C4'-P-C4' energy: -23.748 flat angles P-C4'-P energy: -15.185 tors. eta vs tors. theta energy: -27.046 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: 6 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -425.479889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.479889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.145247 (E_RNA) where: Base-Base interactions energy: -290.726 where: short stacking energy: -131.346 Base-Backbone interact. energy: -0.611 local terms energy: -134.808555 where: bonds (distance) C4'-P energy: -22.312 bonds (distance) P-C4' energy: -25.454 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -18.524 tors. eta vs tors. theta energy: -39.935 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: 2, replica: 3 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -427.534727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.534727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.957221 (E_RNA) where: Base-Base interactions energy: -294.564 where: short stacking energy: -133.108 Base-Backbone interact. energy: -0.002 local terms energy: -133.391284 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -21.301 flat angles C4'-P-C4' energy: -25.080 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -39.026 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -409.799697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.799697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.123695 (E_RNA) where: Base-Base interactions energy: -275.581 where: short stacking energy: -125.168 Base-Backbone interact. energy: -0.416 local terms energy: -134.126303 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -23.751 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -36.779 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: 7 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -397.531079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.531079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.910042 (E_RNA) where: Base-Base interactions energy: -273.692 where: short stacking energy: -123.982 Base-Backbone interact. energy: 0.066 local terms energy: -124.283460 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -20.484 flat angles C4'-P-C4' energy: -21.910 flat angles P-C4'-P energy: -19.340 tors. eta vs tors. theta energy: -37.283 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -395.567012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.567012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.904621 (E_RNA) where: Base-Base interactions energy: -267.732 where: short stacking energy: -129.889 Base-Backbone interact. energy: -0.463 local terms energy: -127.709574 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -27.509 flat angles P-C4'-P energy: -16.580 tors. eta vs tors. theta energy: -36.424 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -362.086121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.086121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.372562 (E_RNA) where: Base-Base interactions energy: -247.942 where: short stacking energy: -108.854 Base-Backbone interact. energy: -0.094 local terms energy: -114.336017 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -16.993 flat angles C4'-P-C4' energy: -28.465 flat angles P-C4'-P energy: -14.883 tors. eta vs tors. theta energy: -32.107 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -357.591036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.591036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.859344 (E_RNA) where: Base-Base interactions energy: -238.561 where: short stacking energy: -101.533 Base-Backbone interact. energy: -0.345 local terms energy: -118.953390 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -23.811 flat angles C4'-P-C4' energy: -23.010 flat angles P-C4'-P energy: -15.771 tors. eta vs tors. theta energy: -33.197 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: 4 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -355.754298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.754298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.293841 (E_RNA) where: Base-Base interactions energy: -245.309 where: short stacking energy: -108.539 Base-Backbone interact. energy: -0.062 local terms energy: -110.923112 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -19.524 flat angles C4'-P-C4' energy: -23.904 flat angles P-C4'-P energy: -9.767 tors. eta vs tors. theta energy: -36.086 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -362.561184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.561184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.936449 (E_RNA) where: Base-Base interactions energy: -246.767 where: short stacking energy: -108.088 Base-Backbone interact. energy: -0.161 local terms energy: -116.008557 where: bonds (distance) C4'-P energy: -19.834 bonds (distance) P-C4' energy: -23.643 flat angles C4'-P-C4' energy: -23.400 flat angles P-C4'-P energy: -14.187 tors. eta vs tors. theta energy: -34.944 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -336.341326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.341326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.094290 (E_RNA) where: Base-Base interactions energy: -236.930 where: short stacking energy: -109.412 Base-Backbone interact. energy: 1.997 local terms energy: -103.160923 where: bonds (distance) C4'-P energy: -15.574 bonds (distance) P-C4' energy: -23.767 flat angles C4'-P-C4' energy: -20.006 flat angles P-C4'-P energy: -12.991 tors. eta vs tors. theta energy: -30.823 Dist. restrs. and SS energy: 1.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -422.421143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.421143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.694871 (E_RNA) where: Base-Base interactions energy: -293.425 where: short stacking energy: -124.921 Base-Backbone interact. energy: -1.516 local terms energy: -127.754668 where: bonds (distance) C4'-P energy: -24.697 bonds (distance) P-C4' energy: -22.080 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -16.043 tors. eta vs tors. theta energy: -35.277 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -407.045104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.045104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.108108 (E_RNA) where: Base-Base interactions energy: -276.354 where: short stacking energy: -129.952 Base-Backbone interact. energy: 0.164 local terms energy: -130.918118 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -24.502 flat angles C4'-P-C4' energy: -24.554 flat angles P-C4'-P energy: -19.909 tors. eta vs tors. theta energy: -38.764 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -403.030580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.030580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.188737 (E_RNA) where: Base-Base interactions energy: -279.069 where: short stacking energy: -112.873 Base-Backbone interact. energy: -0.695 local terms energy: -123.424764 where: bonds (distance) C4'-P energy: -29.401 bonds (distance) P-C4' energy: -24.003 flat angles C4'-P-C4' energy: -20.067 flat angles P-C4'-P energy: -18.018 tors. eta vs tors. theta energy: -31.936 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -396.892610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.892610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.355105 (E_RNA) where: Base-Base interactions energy: -266.372 where: short stacking energy: -118.808 Base-Backbone interact. energy: -0.008 local terms energy: -130.975559 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -23.970 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -36.826 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: 43 Temperature: 1.100000 Total energy: -386.480891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.480891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.590728 (E_RNA) where: Base-Base interactions energy: -257.752 where: short stacking energy: -121.552 Base-Backbone interact. energy: -0.081 local terms energy: -128.757959 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -27.192 flat angles P-C4'-P energy: -17.602 tors. eta vs tors. theta energy: -36.863 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: 2 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -379.275095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.275095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.494524 (E_RNA) where: Base-Base interactions energy: -262.309 where: short stacking energy: -115.290 Base-Backbone interact. energy: -0.008 local terms energy: -117.177488 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -25.624 flat angles C4'-P-C4' energy: -24.973 flat angles P-C4'-P energy: -13.396 tors. eta vs tors. theta energy: -31.980 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -363.746305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.746305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.102706 (E_RNA) where: Base-Base interactions energy: -245.103 where: short stacking energy: -110.161 Base-Backbone interact. energy: -0.240 local terms energy: -118.759595 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -20.712 flat angles C4'-P-C4' energy: -25.412 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -33.043 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: 8, replica: 1 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -374.804995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.804995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.004963 (E_RNA) where: Base-Base interactions energy: -245.938 where: short stacking energy: -99.880 Base-Backbone interact. energy: -0.127 local terms energy: -128.940575 where: bonds (distance) C4'-P energy: -24.042 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -27.259 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -30.192 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: 4 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -353.314373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.314373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.902520 (E_RNA) where: Base-Base interactions energy: -244.131 where: short stacking energy: -112.694 Base-Backbone interact. energy: -0.057 local terms energy: -109.714218 where: bonds (distance) C4'-P energy: -19.428 bonds (distance) P-C4' energy: -23.099 flat angles C4'-P-C4' energy: -18.577 flat angles P-C4'-P energy: -14.252 tors. eta vs tors. theta energy: -34.359 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -340.499751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.499751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.603056 (E_RNA) where: Base-Base interactions energy: -229.684 where: short stacking energy: -102.614 Base-Backbone interact. energy: -0.051 local terms energy: -110.868233 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -14.536 flat angles C4'-P-C4' energy: -22.700 flat angles P-C4'-P energy: -16.162 tors. eta vs tors. theta energy: -32.375 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -415.051532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.051532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.200030 (E_RNA) where: Base-Base interactions energy: -285.885 where: short stacking energy: -125.522 Base-Backbone interact. energy: -1.381 local terms energy: -127.933994 where: bonds (distance) C4'-P energy: -22.358 bonds (distance) P-C4' energy: -23.995 flat angles C4'-P-C4' energy: -28.484 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -33.179 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: 5 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -417.324880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.324880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.543657 (E_RNA) where: Base-Base interactions energy: -281.325 where: short stacking energy: -129.407 Base-Backbone interact. energy: -0.751 local terms energy: -135.467231 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -22.019 flat angles C4'-P-C4' energy: -27.044 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -39.583 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: 7 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -391.747272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.747272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.753353 (E_RNA) where: Base-Base interactions energy: -264.590 where: short stacking energy: -110.987 Base-Backbone interact. energy: -0.498 local terms energy: -126.664875 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -24.200 flat angles C4'-P-C4' energy: -25.073 flat angles P-C4'-P energy: -18.759 tors. eta vs tors. theta energy: -33.660 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: 3 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -389.062521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.062521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.762899 (E_RNA) where: Base-Base interactions energy: -271.141 where: short stacking energy: -123.136 Base-Backbone interact. energy: -0.950 local terms energy: -117.671575 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -22.313 flat angles C4'-P-C4' energy: -24.174 flat angles P-C4'-P energy: -18.458 tors. eta vs tors. theta energy: -32.359 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -363.180679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.180679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.570694 (E_RNA) where: Base-Base interactions energy: -247.596 where: short stacking energy: -116.807 Base-Backbone interact. energy: -0.241 local terms energy: -115.733924 where: bonds (distance) C4'-P energy: -17.405 bonds (distance) P-C4' energy: -25.437 flat angles C4'-P-C4' energy: -22.898 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -31.836 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: 9 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -373.710377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.710377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.777203 (E_RNA) where: Base-Base interactions energy: -254.713 where: short stacking energy: -115.484 Base-Backbone interact. energy: -0.007 local terms energy: -119.057003 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -19.530 flat angles P-C4'-P energy: -19.341 tors. eta vs tors. theta energy: -31.813 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -346.389905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.389905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.704029 (E_RNA) where: Base-Base interactions energy: -245.730 where: short stacking energy: -114.815 Base-Backbone interact. energy: -0.191 local terms energy: -100.782990 where: bonds (distance) C4'-P energy: -16.950 bonds (distance) P-C4' energy: -20.131 flat angles C4'-P-C4' energy: -17.934 flat angles P-C4'-P energy: -14.122 tors. eta vs tors. theta energy: -31.647 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: 10 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -368.139694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.139694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.194215 (E_RNA) where: Base-Base interactions energy: -253.974 where: short stacking energy: -110.481 Base-Backbone interact. energy: -0.294 local terms energy: -113.925750 where: bonds (distance) C4'-P energy: -25.673 bonds (distance) P-C4' energy: -19.578 flat angles C4'-P-C4' energy: -25.753 flat angles P-C4'-P energy: -12.825 tors. eta vs tors. theta energy: -30.097 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: 4 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -352.692019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.692019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.323027 (E_RNA) where: Base-Base interactions energy: -248.318 where: short stacking energy: -113.282 Base-Backbone interact. energy: -0.072 local terms energy: -104.932601 where: bonds (distance) C4'-P energy: -18.102 bonds (distance) P-C4' energy: -9.935 flat angles C4'-P-C4' energy: -25.100 flat angles P-C4'-P energy: -14.640 tors. eta vs tors. theta energy: -37.156 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: 10, replica: 8 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -338.237715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.237715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.047474 (E_RNA) where: Base-Base interactions energy: -224.584 where: short stacking energy: -101.717 Base-Backbone interact. energy: -0.193 local terms energy: -114.270946 where: bonds (distance) C4'-P energy: -26.120 bonds (distance) P-C4' energy: -20.613 flat angles C4'-P-C4' energy: -23.169 flat angles P-C4'-P energy: -15.485 tors. eta vs tors. theta energy: -28.885 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -424.346870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.346870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.364018 (E_RNA) where: Base-Base interactions energy: -288.239 where: short stacking energy: -130.134 Base-Backbone interact. energy: -0.861 local terms energy: -135.263561 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -23.505 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: -39.602 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: 5 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -407.824973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.824973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.980302 (E_RNA) where: Base-Base interactions energy: -278.623 where: short stacking energy: -120.350 Base-Backbone interact. energy: -0.100 local terms energy: -129.257955 where: bonds (distance) C4'-P energy: -19.032 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -26.460 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: -38.454 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: 7 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -389.832202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.832202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.035062 (E_RNA) where: Base-Base interactions energy: -266.514 where: short stacking energy: -123.551 Base-Backbone interact. energy: -0.302 local terms energy: -123.219037 where: bonds (distance) C4'-P energy: -17.905 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -23.575 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -35.363 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: 2 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -393.202710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.202710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.307406 (E_RNA) where: Base-Base interactions energy: -268.025 where: short stacking energy: -119.201 Base-Backbone interact. energy: -1.071 local terms energy: -124.210790 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -22.130 flat angles C4'-P-C4' energy: -20.686 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -38.862 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: 3 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -372.707619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.707619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.915932 (E_RNA) where: Base-Base interactions energy: -259.505 where: short stacking energy: -110.920 Base-Backbone interact. energy: -0.207 local terms energy: -113.203601 where: bonds (distance) C4'-P energy: -21.794 bonds (distance) P-C4' energy: -19.224 flat angles C4'-P-C4' energy: -28.768 flat angles P-C4'-P energy: -10.786 tors. eta vs tors. theta energy: -32.631 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -373.471997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.471997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.580456 (E_RNA) where: Base-Base interactions energy: -245.525 where: short stacking energy: -109.576 Base-Backbone interact. energy: -0.345 local terms energy: -127.711002 where: bonds (distance) C4'-P energy: -23.988 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -15.962 tors. eta vs tors. theta energy: -33.640 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: 9 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -362.018249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.018249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.235814 (E_RNA) where: Base-Base interactions energy: -245.700 where: short stacking energy: -112.597 Base-Backbone interact. energy: -0.655 local terms energy: -115.881019 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -21.840 flat angles C4'-P-C4' energy: -23.819 flat angles P-C4'-P energy: -15.055 tors. eta vs tors. theta energy: -34.633 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: 4 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -342.787283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.787283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.970106 (E_RNA) where: Base-Base interactions energy: -246.012 where: short stacking energy: -97.777 Base-Backbone interact. energy: -0.045 local terms energy: -96.913081 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -14.592 flat angles C4'-P-C4' energy: -22.321 flat angles P-C4'-P energy: -11.792 tors. eta vs tors. theta energy: -26.912 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: 10 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -361.831345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.831345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.556435 (E_RNA) where: Base-Base interactions energy: -245.472 where: short stacking energy: -110.634 Base-Backbone interact. energy: 0.301 local terms energy: -117.385341 where: bonds (distance) C4'-P energy: -19.616 bonds (distance) P-C4' energy: -14.190 flat angles C4'-P-C4' energy: -28.518 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -33.738 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -352.190790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.190790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.649540 (E_RNA) where: Base-Base interactions energy: -244.253 where: short stacking energy: -112.548 Base-Backbone interact. energy: -0.329 local terms energy: -108.068212 where: bonds (distance) C4'-P energy: -14.987 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -23.211 flat angles P-C4'-P energy: -8.698 tors. eta vs tors. theta energy: -35.901 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: 6 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -422.964012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.964012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.129947 (E_RNA) where: Base-Base interactions energy: -283.326 where: short stacking energy: -119.321 Base-Backbone interact. energy: -0.429 local terms energy: -139.375002 where: bonds (distance) C4'-P energy: -26.435 bonds (distance) P-C4' energy: -24.779 flat angles C4'-P-C4' energy: -27.800 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -37.398 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: 5 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -409.987530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.987530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.351208 (E_RNA) where: Base-Base interactions energy: -269.562 where: short stacking energy: -130.182 Base-Backbone interact. energy: -0.417 local terms energy: -140.371803 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -38.914 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -401.741662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.741662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.881151 (E_RNA) where: Base-Base interactions energy: -276.315 where: short stacking energy: -126.553 Base-Backbone interact. energy: -0.639 local terms energy: -124.927108 where: bonds (distance) C4'-P energy: -19.990 bonds (distance) P-C4' energy: -20.188 flat angles C4'-P-C4' energy: -27.157 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -35.530 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: 46 Temperature: 1.050000 Total energy: -384.431797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.431797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.621965 (E_RNA) where: Base-Base interactions energy: -254.288 where: short stacking energy: -114.392 Base-Backbone interact. energy: -1.178 local terms energy: -129.156063 where: bonds (distance) C4'-P energy: -24.025 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -24.948 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -31.804 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -387.136455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.136455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.250596 (E_RNA) where: Base-Base interactions energy: -264.497 where: short stacking energy: -115.539 Base-Backbone interact. energy: -0.103 local terms energy: -122.650573 where: bonds (distance) C4'-P energy: -17.074 bonds (distance) P-C4' energy: -25.407 flat angles C4'-P-C4' energy: -27.125 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -33.252 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: 46 Temperature: 1.150000 Total energy: -352.284664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.284664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.582419 (E_RNA) where: Base-Base interactions energy: -242.633 where: short stacking energy: -100.743 Base-Backbone interact. energy: -0.523 local terms energy: -109.426564 where: bonds (distance) C4'-P energy: -20.184 bonds (distance) P-C4' energy: -23.984 flat angles C4'-P-C4' energy: -19.973 flat angles P-C4'-P energy: -16.750 tors. eta vs tors. theta energy: -28.535 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: 4 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -350.581572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.581572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.774523 (E_RNA) where: Base-Base interactions energy: -245.656 where: short stacking energy: -105.311 Base-Backbone interact. energy: -0.443 local terms energy: -104.675714 where: bonds (distance) C4'-P energy: -12.636 bonds (distance) P-C4' energy: -21.153 flat angles C4'-P-C4' energy: -24.132 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -29.063 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -354.182639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.182639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.741408 (E_RNA) where: Base-Base interactions energy: -240.516 where: short stacking energy: -107.601 Base-Backbone interact. energy: -0.511 local terms energy: -113.715105 where: bonds (distance) C4'-P energy: -16.212 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -27.821 flat angles P-C4'-P energy: -17.195 tors. eta vs tors. theta energy: -26.342 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -340.627367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.627367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.769112 (E_RNA) where: Base-Base interactions energy: -237.391 where: short stacking energy: -111.474 Base-Backbone interact. energy: -0.498 local terms energy: -103.879410 where: bonds (distance) C4'-P energy: -15.045 bonds (distance) P-C4' energy: -17.436 flat angles C4'-P-C4' energy: -19.524 flat angles P-C4'-P energy: -19.159 tors. eta vs tors. theta energy: -32.715 Dist. restrs. and SS energy: 1.142 (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: 10 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -347.720932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.720932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.915762 (E_RNA) where: Base-Base interactions energy: -235.480 where: short stacking energy: -102.757 Base-Backbone interact. energy: -1.310 local terms energy: -111.125830 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -16.856 flat angles C4'-P-C4' energy: -26.891 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -27.208 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: 1, replica: 6 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -421.093386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.093386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.466326 (E_RNA) where: Base-Base interactions energy: -291.672 where: short stacking energy: -129.379 Base-Backbone interact. energy: -0.170 local terms energy: -129.624540 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -25.347 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -36.131 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: 2, replica: 5 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -417.315651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.315651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.593183 (E_RNA) where: Base-Base interactions energy: -283.304 where: short stacking energy: -130.911 Base-Backbone interact. energy: -0.044 local terms energy: -134.244585 where: bonds (distance) C4'-P energy: -23.019 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -28.676 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -36.729 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: 2 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -407.877445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.877445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.102966 (E_RNA) where: Base-Base interactions energy: -284.847 where: short stacking energy: -132.916 Base-Backbone interact. energy: -0.001 local terms energy: -123.255137 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -23.367 flat angles C4'-P-C4' energy: -20.336 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: -37.955 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -390.626129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.626129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.243888 (E_RNA) where: Base-Base interactions energy: -270.309 where: short stacking energy: -116.526 Base-Backbone interact. energy: 0.312 local terms energy: -121.246594 where: bonds (distance) C4'-P energy: -18.903 bonds (distance) P-C4' energy: -22.555 flat angles C4'-P-C4' energy: -27.240 flat angles P-C4'-P energy: -17.432 tors. eta vs tors. theta energy: -35.116 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -358.992385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.992385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.104799 (E_RNA) where: Base-Base interactions energy: -243.824 where: short stacking energy: -105.063 Base-Backbone interact. energy: -0.552 local terms energy: -114.728924 where: bonds (distance) C4'-P energy: -16.573 bonds (distance) P-C4' energy: -22.884 flat angles C4'-P-C4' energy: -23.737 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -32.207 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: 1 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -368.460288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.460288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.476641 (E_RNA) where: Base-Base interactions energy: -257.978 where: short stacking energy: -114.562 Base-Backbone interact. energy: -0.136 local terms energy: -110.362458 where: bonds (distance) C4'-P energy: -20.722 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -20.045 flat angles P-C4'-P energy: -13.643 tors. eta vs tors. theta energy: -34.463 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: 4 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -368.153308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.153308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.277945 (E_RNA) where: Base-Base interactions energy: -260.034 where: short stacking energy: -111.826 Base-Backbone interact. energy: -0.076 local terms energy: -108.167489 where: bonds (distance) C4'-P energy: -16.248 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -22.982 flat angles P-C4'-P energy: -15.166 tors. eta vs tors. theta energy: -26.449 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: 9 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -351.567283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.567283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.848532 (E_RNA) where: Base-Base interactions energy: -237.369 where: short stacking energy: -98.654 Base-Backbone interact. energy: 1.922 local terms energy: -116.401810 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -24.587 flat angles C4'-P-C4' energy: -25.553 flat angles P-C4'-P energy: -14.657 tors. eta vs tors. theta energy: -27.777 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -345.357483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.357483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.627911 (E_RNA) where: Base-Base interactions energy: -236.773 where: short stacking energy: -108.809 Base-Backbone interact. energy: -0.587 local terms energy: -108.267979 where: bonds (distance) C4'-P energy: -21.069 bonds (distance) P-C4' energy: -16.255 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -18.055 tors. eta vs tors. theta energy: -30.861 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: 10 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -353.408467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.408467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.905530 (E_RNA) where: Base-Base interactions energy: -251.871 where: short stacking energy: -113.361 Base-Backbone interact. energy: -0.046 local terms energy: -101.988913 where: bonds (distance) C4'-P energy: -19.788 bonds (distance) P-C4' energy: -7.414 flat angles C4'-P-C4' energy: -27.756 flat angles P-C4'-P energy: -12.022 tors. eta vs tors. theta energy: -35.009 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: 5 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -418.792265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.792265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.893762 (E_RNA) where: Base-Base interactions energy: -287.467 where: short stacking energy: -132.537 Base-Backbone interact. energy: -0.371 local terms energy: -131.055625 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -18.474 flat angles C4'-P-C4' energy: -26.675 flat angles P-C4'-P energy: -21.482 tors. eta vs tors. theta energy: -39.676 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -414.603398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.603398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.041772 (E_RNA) where: Base-Base interactions energy: -278.397 where: short stacking energy: -123.529 Base-Backbone interact. energy: -0.002 local terms energy: -136.642719 where: bonds (distance) C4'-P energy: -20.490 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -37.691 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: 7 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -412.748982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.748982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.877416 (E_RNA) where: Base-Base interactions energy: -281.998 where: short stacking energy: -130.670 Base-Backbone interact. energy: -0.654 local terms energy: -130.225161 where: bonds (distance) C4'-P energy: -20.332 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -23.975 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -38.723 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: 2 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -404.769258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.769258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.891925 (E_RNA) where: Base-Base interactions energy: -277.601 where: short stacking energy: -124.944 Base-Backbone interact. energy: -0.114 local terms energy: -127.176489 where: bonds (distance) C4'-P energy: -23.781 bonds (distance) P-C4' energy: -27.408 flat angles C4'-P-C4' energy: -24.174 flat angles P-C4'-P energy: -14.363 tors. eta vs tors. theta energy: -37.451 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: 48 Temperature: 1.100000 Total energy: -368.945762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.945762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.005746 (E_RNA) where: Base-Base interactions energy: -253.955 where: short stacking energy: -120.864 Base-Backbone interact. energy: -0.018 local terms energy: -115.032564 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -17.198 flat angles C4'-P-C4' energy: -24.296 flat angles P-C4'-P energy: -16.107 tors. eta vs tors. theta energy: -34.579 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -375.991496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.991496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.252232 (E_RNA) where: Base-Base interactions energy: -253.760 where: short stacking energy: -111.825 Base-Backbone interact. energy: 0.022 local terms energy: -122.514535 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -26.762 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -30.118 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: 9 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -390.580497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.580497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.854991 (E_RNA) where: Base-Base interactions energy: -267.300 where: short stacking energy: -125.072 Base-Backbone interact. energy: -0.541 local terms energy: -123.014344 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -18.518 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -16.474 tors. eta vs tors. theta energy: -36.059 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: 4 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -362.088805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.088805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.245500 (E_RNA) where: Base-Base interactions energy: -243.645 where: short stacking energy: -104.506 Base-Backbone interact. energy: -0.342 local terms energy: -118.258419 where: bonds (distance) C4'-P energy: -18.061 bonds (distance) P-C4' energy: -24.656 flat angles C4'-P-C4' energy: -24.012 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -30.817 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -335.406248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.406248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.588423 (E_RNA) where: Base-Base interactions energy: -244.196 where: short stacking energy: -103.312 Base-Backbone interact. energy: -0.008 local terms energy: -91.383820 where: bonds (distance) C4'-P energy: -16.272 bonds (distance) P-C4' energy: -11.394 flat angles C4'-P-C4' energy: -23.055 flat angles P-C4'-P energy: -12.871 tors. eta vs tors. theta energy: -27.792 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: 8 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -357.322295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.322295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.329039 (E_RNA) where: Base-Base interactions energy: -247.161 where: short stacking energy: -102.158 Base-Backbone interact. energy: -0.022 local terms energy: -110.145604 where: bonds (distance) C4'-P energy: -17.980 bonds (distance) P-C4' energy: -19.505 flat angles C4'-P-C4' energy: -23.740 flat angles P-C4'-P energy: -16.987 tors. eta vs tors. theta energy: -31.933 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: 5 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -411.192499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.192499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.334788 (E_RNA) where: Base-Base interactions energy: -272.345 where: short stacking energy: -126.940 Base-Backbone interact. energy: -0.011 local terms energy: -138.979281 where: bonds (distance) C4'-P energy: -26.448 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -27.684 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -37.650 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: 6 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -417.995217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.995217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.130241 (E_RNA) where: Base-Base interactions energy: -285.458 where: short stacking energy: -130.094 Base-Backbone interact. energy: 0.043 local terms energy: -132.715696 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -27.253 flat angles C4'-P-C4' energy: -27.099 flat angles P-C4'-P energy: -15.956 tors. eta vs tors. theta energy: -37.531 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: 49 Temperature: 1.000000 Total energy: -392.589693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.589693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.897242 (E_RNA) where: Base-Base interactions energy: -269.926 where: short stacking energy: -130.914 Base-Backbone interact. energy: -0.495 local terms energy: -122.475971 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -25.432 flat angles P-C4'-P energy: -15.004 tors. eta vs tors. theta energy: -38.171 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -395.433435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.433435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.801363 (E_RNA) where: Base-Base interactions energy: -271.045 where: short stacking energy: -123.154 Base-Backbone interact. energy: -0.633 local terms energy: -124.123336 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -20.505 flat angles C4'-P-C4' energy: -25.788 flat angles P-C4'-P energy: -15.312 tors. eta vs tors. theta energy: -36.267 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -396.837520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.837520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.123232 (E_RNA) where: Base-Base interactions energy: -271.859 where: short stacking energy: -117.795 Base-Backbone interact. energy: -0.912 local terms energy: -124.352413 where: bonds (distance) C4'-P energy: -23.847 bonds (distance) P-C4' energy: -21.264 flat angles C4'-P-C4' energy: -24.412 flat angles P-C4'-P energy: -18.763 tors. eta vs tors. theta energy: -36.067 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -385.804182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.804182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.322166 (E_RNA) where: Base-Base interactions energy: -271.795 where: short stacking energy: -113.251 Base-Backbone interact. energy: -0.345 local terms energy: -114.182258 where: bonds (distance) C4'-P energy: -20.824 bonds (distance) P-C4' energy: -20.941 flat angles C4'-P-C4' energy: -21.593 flat angles P-C4'-P energy: -18.144 tors. eta vs tors. theta energy: -32.681 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: 7, replica: 1 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -379.497515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.497515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.725396 (E_RNA) where: Base-Base interactions energy: -267.322 where: short stacking energy: -125.322 Base-Backbone interact. energy: -0.291 local terms energy: -112.111765 where: bonds (distance) C4'-P energy: -16.216 bonds (distance) P-C4' energy: -16.533 flat angles C4'-P-C4' energy: -27.529 flat angles P-C4'-P energy: -14.706 tors. eta vs tors. theta energy: -37.128 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: 10 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -360.271129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.271129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.391271 (E_RNA) where: Base-Base interactions energy: -244.252 where: short stacking energy: -106.536 Base-Backbone interact. energy: -0.102 local terms energy: -116.036813 where: bonds (distance) C4'-P energy: -15.529 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -23.078 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -33.493 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -346.290289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.290289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.649802 (E_RNA) where: Base-Base interactions energy: -234.238 where: short stacking energy: -100.523 Base-Backbone interact. energy: -1.438 local terms energy: -110.974623 where: bonds (distance) C4'-P energy: -17.878 bonds (distance) P-C4' energy: -23.555 flat angles C4'-P-C4' energy: -23.799 flat angles P-C4'-P energy: -16.009 tors. eta vs tors. theta energy: -29.735 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -332.983183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.983183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.339593 (E_RNA) where: Base-Base interactions energy: -223.364 where: short stacking energy: -97.798 Base-Backbone interact. energy: -0.514 local terms energy: -109.461703 where: bonds (distance) C4'-P energy: -21.811 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -22.992 flat angles P-C4'-P energy: -15.423 tors. eta vs tors. theta energy: -26.675 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: 6 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -429.415946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.415946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.497811 (E_RNA) where: Base-Base interactions energy: -293.328 where: short stacking energy: -126.667 Base-Backbone interact. energy: -1.202 local terms energy: -134.967782 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -22.357 flat angles C4'-P-C4' energy: -26.427 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -37.813 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -408.640561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.640561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.740412 (E_RNA) where: Base-Base interactions energy: -280.435 where: short stacking energy: -123.010 Base-Backbone interact. energy: -0.514 local terms energy: -127.790727 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -23.528 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -17.590 tors. eta vs tors. theta energy: -32.848 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -395.963189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.963189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.346370 (E_RNA) where: Base-Base interactions energy: -277.620 where: short stacking energy: -136.118 Base-Backbone interact. energy: -0.001 local terms energy: -118.724991 where: bonds (distance) C4'-P energy: -18.603 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -21.511 flat angles P-C4'-P energy: -17.999 tors. eta vs tors. theta energy: -37.183 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -390.534571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.534571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.743144 (E_RNA) where: Base-Base interactions energy: -275.917 where: short stacking energy: -122.474 Base-Backbone interact. energy: -0.682 local terms energy: -114.144145 where: bonds (distance) C4'-P energy: -20.589 bonds (distance) P-C4' energy: -21.129 flat angles C4'-P-C4' energy: -23.188 flat angles P-C4'-P energy: -13.335 tors. eta vs tors. theta energy: -35.903 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -395.049585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.049585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.214449 (E_RNA) where: Base-Base interactions energy: -273.658 where: short stacking energy: -130.257 Base-Backbone interact. energy: -0.241 local terms energy: -121.315080 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -25.946 flat angles P-C4'-P energy: -16.883 tors. eta vs tors. theta energy: -37.195 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -377.388537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.388537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.574299 (E_RNA) where: Base-Base interactions energy: -259.314 where: short stacking energy: -106.638 Base-Backbone interact. energy: -1.066 local terms energy: -117.195003 where: bonds (distance) C4'-P energy: -21.102 bonds (distance) P-C4' energy: -22.031 flat angles C4'-P-C4' energy: -24.554 flat angles P-C4'-P energy: -16.278 tors. eta vs tors. theta energy: -33.230 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -364.887574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.887574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.019543 (E_RNA) where: Base-Base interactions energy: -248.576 where: short stacking energy: -109.436 Base-Backbone interact. energy: -0.006 local terms energy: -116.437599 where: bonds (distance) C4'-P energy: -20.657 bonds (distance) P-C4' energy: -19.059 flat angles C4'-P-C4' energy: -22.355 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -32.789 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: 1 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -355.814570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.814570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.894831 (E_RNA) where: Base-Base interactions energy: -250.305 where: short stacking energy: -104.538 Base-Backbone interact. energy: -1.046 local terms energy: -104.543882 where: bonds (distance) C4'-P energy: -20.677 bonds (distance) P-C4' energy: -13.727 flat angles C4'-P-C4' energy: -22.945 flat angles P-C4'-P energy: -15.715 tors. eta vs tors. theta energy: -31.480 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: 4 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -338.099946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.099946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.581824 (E_RNA) where: Base-Base interactions energy: -236.784 where: short stacking energy: -104.731 Base-Backbone interact. energy: 0.970 local terms energy: -102.767453 where: bonds (distance) C4'-P energy: -14.714 bonds (distance) P-C4' energy: -21.913 flat angles C4'-P-C4' energy: -22.975 flat angles P-C4'-P energy: -15.263 tors. eta vs tors. theta energy: -27.903 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: 8 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -340.483770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.483770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.353442 (E_RNA) where: Base-Base interactions energy: -230.534 where: short stacking energy: -98.560 Base-Backbone interact. energy: -0.319 local terms energy: -110.500366 where: bonds (distance) C4'-P energy: -19.515 bonds (distance) P-C4' energy: -22.131 flat angles C4'-P-C4' energy: -21.849 flat angles P-C4'-P energy: -17.136 tors. eta vs tors. theta energy: -29.870 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -423.986837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.986837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.283280 (E_RNA) where: Base-Base interactions energy: -292.822 where: short stacking energy: -134.588 Base-Backbone interact. energy: -0.014 local terms energy: -131.446773 where: bonds (distance) C4'-P energy: -21.922 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -27.043 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -36.557 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -401.333484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.333484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.356424 (E_RNA) where: Base-Base interactions energy: -276.718 where: short stacking energy: -118.513 Base-Backbone interact. energy: -0.001 local terms energy: -124.637821 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -27.583 flat angles P-C4'-P energy: -11.427 tors. eta vs tors. theta energy: -34.842 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: 5 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -400.557606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.557606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.730536 (E_RNA) where: Base-Base interactions energy: -271.784 where: short stacking energy: -119.045 Base-Backbone interact. energy: -0.036 local terms energy: -128.910677 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -24.664 flat angles P-C4'-P energy: -16.168 tors. eta vs tors. theta energy: -37.467 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -391.936136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.936136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.201413 (E_RNA) where: Base-Base interactions energy: -271.531 where: short stacking energy: -125.730 Base-Backbone interact. energy: -0.008 local terms energy: -120.661648 where: bonds (distance) C4'-P energy: -19.844 bonds (distance) P-C4' energy: -24.109 flat angles C4'-P-C4' energy: -24.855 flat angles P-C4'-P energy: -15.805 tors. eta vs tors. theta energy: -36.050 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -391.310635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.310635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.400627 (E_RNA) where: Base-Base interactions energy: -271.485 where: short stacking energy: -124.347 Base-Backbone interact. energy: -0.794 local terms energy: -119.121786 where: bonds (distance) C4'-P energy: -17.736 bonds (distance) P-C4' energy: -19.540 flat angles C4'-P-C4' energy: -26.239 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -32.859 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: 9 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -388.315903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.315903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.618608 (E_RNA) where: Base-Base interactions energy: -266.182 where: short stacking energy: -126.758 Base-Backbone interact. energy: -0.295 local terms energy: -122.141033 where: bonds (distance) C4'-P energy: -19.848 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -27.240 flat angles P-C4'-P energy: -13.884 tors. eta vs tors. theta energy: -37.807 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: 10 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -360.891184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.891184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.944218 (E_RNA) where: Base-Base interactions energy: -243.491 where: short stacking energy: -107.402 Base-Backbone interact. energy: -0.425 local terms energy: -117.028287 where: bonds (distance) C4'-P energy: -15.004 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -28.227 flat angles P-C4'-P energy: -15.726 tors. eta vs tors. theta energy: -33.563 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: 4 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -345.587778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.587778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.862151 (E_RNA) where: Base-Base interactions energy: -241.094 where: short stacking energy: -103.841 Base-Backbone interact. energy: -0.125 local terms energy: -104.642530 where: bonds (distance) C4'-P energy: -17.926 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -21.642 flat angles P-C4'-P energy: -16.877 tors. eta vs tors. theta energy: -24.736 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: 1 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -352.161439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.161439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.386604 (E_RNA) where: Base-Base interactions energy: -245.346 where: short stacking energy: -107.656 Base-Backbone interact. energy: -0.210 local terms energy: -107.830960 where: bonds (distance) C4'-P energy: -21.437 bonds (distance) P-C4' energy: -18.236 flat angles C4'-P-C4' energy: -19.807 flat angles P-C4'-P energy: -19.088 tors. eta vs tors. theta energy: -29.263 Dist. restrs. and SS energy: 1.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -323.049494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.049494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.303907 (E_RNA) where: Base-Base interactions energy: -221.947 where: short stacking energy: -92.204 Base-Backbone interact. energy: -0.037 local terms energy: -101.320051 where: bonds (distance) C4'-P energy: -23.178 bonds (distance) P-C4' energy: -22.689 flat angles C4'-P-C4' energy: -20.139 flat angles P-C4'-P energy: -11.921 tors. eta vs tors. theta energy: -23.394 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: 7 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -423.150433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.150433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.255321 (E_RNA) where: Base-Base interactions energy: -285.474 where: short stacking energy: -130.528 Base-Backbone interact. energy: -0.001 local terms energy: -137.780368 where: bonds (distance) C4'-P energy: -27.412 bonds (distance) P-C4' energy: -22.736 flat angles C4'-P-C4' energy: -25.308 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -39.362 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: 6 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -415.232572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.232572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.495096 (E_RNA) where: Base-Base interactions energy: -283.250 where: short stacking energy: -127.704 Base-Backbone interact. energy: -0.244 local terms energy: -132.000882 where: bonds (distance) C4'-P energy: -24.642 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -27.321 flat angles P-C4'-P energy: -12.246 tors. eta vs tors. theta energy: -40.467 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -400.772580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.772580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.128583 (E_RNA) where: Base-Base interactions energy: -274.357 where: short stacking energy: -119.060 Base-Backbone interact. energy: 0.992 local terms energy: -127.763689 where: bonds (distance) C4'-P energy: -26.642 bonds (distance) P-C4' energy: -21.323 flat angles C4'-P-C4' energy: -27.005 flat angles P-C4'-P energy: -14.967 tors. eta vs tors. theta energy: -37.827 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -397.716485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.716485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.847675 (E_RNA) where: Base-Base interactions energy: -267.345 where: short stacking energy: -121.227 Base-Backbone interact. energy: -0.288 local terms energy: -130.214028 where: bonds (distance) C4'-P energy: -22.241 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -24.355 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: -40.729 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: 9 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -360.792415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.792415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.289249 (E_RNA) where: Base-Base interactions energy: -236.994 where: short stacking energy: -105.613 Base-Backbone interact. energy: -0.694 local terms energy: -123.601395 where: bonds (distance) C4'-P energy: -17.467 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -26.881 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -34.724 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: 6, replica: 3 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -373.349642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.349642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.867532 (E_RNA) where: Base-Base interactions energy: -262.554 where: short stacking energy: -115.678 Base-Backbone interact. energy: -0.031 local terms energy: -111.282207 where: bonds (distance) C4'-P energy: -17.094 bonds (distance) P-C4' energy: -21.629 flat angles C4'-P-C4' energy: -25.664 flat angles P-C4'-P energy: -14.269 tors. eta vs tors. theta energy: -32.625 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: 7, replica: 4 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -349.395076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.395076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.629175 (E_RNA) where: Base-Base interactions energy: -241.481 where: short stacking energy: -104.196 Base-Backbone interact. energy: -0.502 local terms energy: -107.646039 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -21.220 flat angles C4'-P-C4' energy: -25.598 flat angles P-C4'-P energy: -9.114 tors. eta vs tors. theta energy: -27.338 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: 10 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -368.036770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.036770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.650823 (E_RNA) where: Base-Base interactions energy: -271.353 where: short stacking energy: -107.231 Base-Backbone interact. energy: -0.964 local terms energy: -96.333583 where: bonds (distance) C4'-P energy: -12.751 bonds (distance) P-C4' energy: -17.757 flat angles C4'-P-C4' energy: -22.273 flat angles P-C4'-P energy: -12.225 tors. eta vs tors. theta energy: -31.327 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -329.385520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.385520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.908570 (E_RNA) where: Base-Base interactions energy: -216.074 where: short stacking energy: -96.189 Base-Backbone interact. energy: -0.204 local terms energy: -113.630503 where: bonds (distance) C4'-P energy: -18.923 bonds (distance) P-C4' energy: -25.710 flat angles C4'-P-C4' energy: -24.450 flat angles P-C4'-P energy: -19.805 tors. eta vs tors. theta energy: -24.742 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: 1 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -351.449402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.449402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.827061 (E_RNA) where: Base-Base interactions energy: -242.463 where: short stacking energy: -105.270 Base-Backbone interact. energy: -0.643 local terms energy: -108.721729 where: bonds (distance) C4'-P energy: -15.251 bonds (distance) P-C4' energy: -20.754 flat angles C4'-P-C4' energy: -26.450 flat angles P-C4'-P energy: -12.942 tors. eta vs tors. theta energy: -33.325 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: 1, replica: 7 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -416.507513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.507513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.732661 (E_RNA) where: Base-Base interactions energy: -299.454 where: short stacking energy: -128.672 Base-Backbone interact. energy: 2.042 local terms energy: -119.320395 where: bonds (distance) C4'-P energy: -17.505 bonds (distance) P-C4' energy: -23.236 flat angles C4'-P-C4' energy: -25.573 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: -33.235 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -416.433681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.433681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.678740 (E_RNA) where: Base-Base interactions energy: -287.117 where: short stacking energy: -134.289 Base-Backbone interact. energy: -0.642 local terms energy: -128.919660 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -28.464 flat angles P-C4'-P energy: -17.325 tors. eta vs tors. theta energy: -38.406 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -399.353896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.353896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.545732 (E_RNA) where: Base-Base interactions energy: -274.222 where: short stacking energy: -121.254 Base-Backbone interact. energy: -0.000 local terms energy: -125.323544 where: bonds (distance) C4'-P energy: -20.452 bonds (distance) P-C4' energy: -20.866 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -37.986 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: 4, replica: 2 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -392.201048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.201048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.832876 (E_RNA) where: Base-Base interactions energy: -265.374 where: short stacking energy: -116.263 Base-Backbone interact. energy: -0.795 local terms energy: -126.664041 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -24.889 flat angles C4'-P-C4' energy: -24.518 flat angles P-C4'-P energy: -13.723 tors. eta vs tors. theta energy: -38.120 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: 5, replica: 9 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -360.965323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.965323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.905131 (E_RNA) where: Base-Base interactions energy: -241.582 where: short stacking energy: -108.601 Base-Backbone interact. energy: -1.101 local terms energy: -119.222066 where: bonds (distance) C4'-P energy: -19.065 bonds (distance) P-C4' energy: -21.647 flat angles C4'-P-C4' energy: -27.132 flat angles P-C4'-P energy: -17.181 tors. eta vs tors. theta energy: -34.196 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -351.079029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.079029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.147160 (E_RNA) where: Base-Base interactions energy: -230.223 where: short stacking energy: -107.241 Base-Backbone interact. energy: -0.731 local terms energy: -120.193165 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -21.975 flat angles C4'-P-C4' energy: -28.774 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -27.801 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: 3 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -367.595100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.595100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.018754 (E_RNA) where: Base-Base interactions energy: -252.135 where: short stacking energy: -116.308 Base-Backbone interact. energy: -0.017 local terms energy: -115.866589 where: bonds (distance) C4'-P energy: -20.104 bonds (distance) P-C4' energy: -21.365 flat angles C4'-P-C4' energy: -26.948 flat angles P-C4'-P energy: -15.648 tors. eta vs tors. theta energy: -31.801 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -343.509405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.509405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.588553 (E_RNA) where: Base-Base interactions energy: -240.528 where: short stacking energy: -100.078 Base-Backbone interact. energy: -0.048 local terms energy: -103.013058 where: bonds (distance) C4'-P energy: -17.120 bonds (distance) P-C4' energy: -19.609 flat angles C4'-P-C4' energy: -24.499 flat angles P-C4'-P energy: -13.881 tors. eta vs tors. theta energy: -27.904 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: 10 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -364.169597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.169597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.309557 (E_RNA) where: Base-Base interactions energy: -253.361 where: short stacking energy: -105.152 Base-Backbone interact. energy: -0.001 local terms energy: -110.947607 where: bonds (distance) C4'-P energy: -16.208 bonds (distance) P-C4' energy: -19.900 flat angles C4'-P-C4' energy: -21.096 flat angles P-C4'-P energy: -18.927 tors. eta vs tors. theta energy: -34.817 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: 1 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -325.014194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.014194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.382727 (E_RNA) where: Base-Base interactions energy: -240.164 where: short stacking energy: -100.537 Base-Backbone interact. energy: -0.381 local terms energy: -84.837885 where: bonds (distance) C4'-P energy: -10.471 bonds (distance) P-C4' energy: -18.389 flat angles C4'-P-C4' energy: -16.732 flat angles P-C4'-P energy: -10.205 tors. eta vs tors. theta energy: -29.041 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: 1, replica: 6 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -421.752170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.752170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.908893 (E_RNA) where: Base-Base interactions energy: -291.751 where: short stacking energy: -129.441 Base-Backbone interact. energy: -0.123 local terms energy: -130.035266 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -22.997 flat angles C4'-P-C4' energy: -26.975 flat angles P-C4'-P energy: -15.961 tors. eta vs tors. theta energy: -38.763 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: 54 Temperature: 0.950000 Total energy: -411.640720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.640720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.783150 (E_RNA) where: Base-Base interactions energy: -282.521 where: short stacking energy: -125.386 Base-Backbone interact. energy: -0.011 local terms energy: -129.250623 where: bonds (distance) C4'-P energy: -18.482 bonds (distance) P-C4' energy: -22.111 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -38.511 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: 2 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -400.886867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.886867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.175797 (E_RNA) where: Base-Base interactions energy: -268.986 where: short stacking energy: -125.414 Base-Backbone interact. energy: -0.008 local terms energy: -132.182461 where: bonds (distance) C4'-P energy: -22.490 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -24.713 flat angles P-C4'-P energy: -17.465 tors. eta vs tors. theta energy: -38.287 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: 5 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -386.987748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.987748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.466405 (E_RNA) where: Base-Base interactions energy: -259.964 where: short stacking energy: -111.560 Base-Backbone interact. energy: -0.584 local terms energy: -126.918347 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -25.889 flat angles C4'-P-C4' energy: -26.730 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -32.690 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -351.321787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.321787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.514975 (E_RNA) where: Base-Base interactions energy: -248.924 where: short stacking energy: -102.043 Base-Backbone interact. energy: -0.466 local terms energy: -102.124691 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -17.301 flat angles C4'-P-C4' energy: -22.372 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -22.055 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -357.911931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.911931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.206831 (E_RNA) where: Base-Base interactions energy: -250.348 where: short stacking energy: -111.128 Base-Backbone interact. energy: -0.259 local terms energy: -107.599378 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -17.804 flat angles C4'-P-C4' energy: -21.023 flat angles P-C4'-P energy: -15.545 tors. eta vs tors. theta energy: -31.875 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: 3 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -360.287892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.287892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.776197 (E_RNA) where: Base-Base interactions energy: -248.256 where: short stacking energy: -112.574 Base-Backbone interact. energy: -0.034 local terms energy: -112.485448 where: bonds (distance) C4'-P energy: -17.931 bonds (distance) P-C4' energy: -23.763 flat angles C4'-P-C4' energy: -19.261 flat angles P-C4'-P energy: -16.367 tors. eta vs tors. theta energy: -35.164 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: 8 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -334.602071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.602071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.345547 (E_RNA) where: Base-Base interactions energy: -229.458 where: short stacking energy: -96.419 Base-Backbone interact. energy: 0.442 local terms energy: -106.330223 where: bonds (distance) C4'-P energy: -18.548 bonds (distance) P-C4' energy: -18.561 flat angles C4'-P-C4' energy: -22.328 flat angles P-C4'-P energy: -18.190 tors. eta vs tors. theta energy: -28.703 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -348.534072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.534072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.816737 (E_RNA) where: Base-Base interactions energy: -232.606 where: short stacking energy: -113.269 Base-Backbone interact. energy: -0.141 local terms energy: -116.070135 where: bonds (distance) C4'-P energy: -17.225 bonds (distance) P-C4' energy: -28.979 flat angles C4'-P-C4' energy: -17.518 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -31.995 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -335.432678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.432678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.746600 (E_RNA) where: Base-Base interactions energy: -232.097 where: short stacking energy: -105.990 Base-Backbone interact. energy: -0.074 local terms energy: -103.575089 where: bonds (distance) C4'-P energy: -10.007 bonds (distance) P-C4' energy: -20.505 flat angles C4'-P-C4' energy: -23.398 flat angles P-C4'-P energy: -16.308 tors. eta vs tors. theta energy: -33.357 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: 55 Temperature: 0.900000 Total energy: -416.367023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.367023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.468404 (E_RNA) where: Base-Base interactions energy: -286.480 where: short stacking energy: -128.600 Base-Backbone interact. energy: -1.069 local terms energy: -128.918924 where: bonds (distance) C4'-P energy: -23.206 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -26.861 flat angles P-C4'-P energy: -17.985 tors. eta vs tors. theta energy: -37.134 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: 55 Temperature: 0.950000 Total energy: -411.176375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.176375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.482441 (E_RNA) where: Base-Base interactions energy: -280.541 where: short stacking energy: -129.631 Base-Backbone interact. energy: -0.006 local terms energy: -130.934733 where: bonds (distance) C4'-P energy: -24.879 bonds (distance) P-C4' energy: -25.879 flat angles C4'-P-C4' energy: -22.836 flat angles P-C4'-P energy: -18.332 tors. eta vs tors. theta energy: -39.008 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -396.586200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.586200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.822737 (E_RNA) where: Base-Base interactions energy: -269.737 where: short stacking energy: -118.136 Base-Backbone interact. energy: -0.043 local terms energy: -127.042937 where: bonds (distance) C4'-P energy: -23.677 bonds (distance) P-C4' energy: -22.162 flat angles C4'-P-C4' energy: -27.250 flat angles P-C4'-P energy: -18.069 tors. eta vs tors. theta energy: -35.886 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -372.126196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.126196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.627540 (E_RNA) where: Base-Base interactions energy: -253.159 where: short stacking energy: -116.819 Base-Backbone interact. energy: -1.201 local terms energy: -118.267579 where: bonds (distance) C4'-P energy: -16.833 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -23.726 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -35.573 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: 5 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -391.152343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.152343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.274435 (E_RNA) where: Base-Base interactions energy: -263.987 where: short stacking energy: -121.916 Base-Backbone interact. energy: -0.124 local terms energy: -127.163947 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -22.079 flat angles C4'-P-C4' energy: -27.675 flat angles P-C4'-P energy: -17.496 tors. eta vs tors. theta energy: -35.852 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -358.495057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.495057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.710623 (E_RNA) where: Base-Base interactions energy: -248.692 where: short stacking energy: -114.235 Base-Backbone interact. energy: -0.511 local terms energy: -109.507493 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -19.864 flat angles C4'-P-C4' energy: -20.815 flat angles P-C4'-P energy: -12.308 tors. eta vs tors. theta energy: -35.006 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -351.014122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.014122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.519854 (E_RNA) where: Base-Base interactions energy: -235.534 where: short stacking energy: -100.783 Base-Backbone interact. energy: -0.202 local terms energy: -115.783872 where: bonds (distance) C4'-P energy: -20.598 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -21.098 flat angles P-C4'-P energy: -18.816 tors. eta vs tors. theta energy: -30.501 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -369.883751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.883751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.047842 (E_RNA) where: Base-Base interactions energy: -256.086 where: short stacking energy: -113.948 Base-Backbone interact. energy: -0.234 local terms energy: -113.727457 where: bonds (distance) C4'-P energy: -17.223 bonds (distance) P-C4' energy: -16.449 flat angles C4'-P-C4' energy: -25.065 flat angles P-C4'-P energy: -17.012 tors. eta vs tors. theta energy: -37.978 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: 55 Temperature: 1.300000 Total energy: -341.582352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.582352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.603892 (E_RNA) where: Base-Base interactions energy: -231.605 where: short stacking energy: -101.161 Base-Backbone interact. energy: -0.122 local terms energy: -109.876306 where: bonds (distance) C4'-P energy: -17.655 bonds (distance) P-C4' energy: -23.862 flat angles C4'-P-C4' energy: -24.608 flat angles P-C4'-P energy: -15.768 tors. eta vs tors. theta energy: -27.983 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: 10, replica: 1 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -329.493161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.493161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.882397 (E_RNA) where: Base-Base interactions energy: -229.744 where: short stacking energy: -107.962 Base-Backbone interact. energy: -0.423 local terms energy: -99.715563 where: bonds (distance) C4'-P energy: -14.249 bonds (distance) P-C4' energy: -20.982 flat angles C4'-P-C4' energy: -18.707 flat angles P-C4'-P energy: -16.745 tors. eta vs tors. theta energy: -29.032 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: 1, replica: 6 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -422.987743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.987743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.038345 (E_RNA) where: Base-Base interactions energy: -294.842 where: short stacking energy: -136.283 Base-Backbone interact. energy: -0.142 local terms energy: -128.054116 where: bonds (distance) C4'-P energy: -18.677 bonds (distance) P-C4' energy: -24.389 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -16.037 tors. eta vs tors. theta energy: -40.052 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: 2 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -414.883721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.883721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.159098 (E_RNA) where: Base-Base interactions energy: -289.719 where: short stacking energy: -136.123 Base-Backbone interact. energy: -0.576 local terms energy: -124.864806 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -22.776 flat angles C4'-P-C4' energy: -24.757 flat angles P-C4'-P energy: -16.261 tors. eta vs tors. theta energy: -39.055 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -406.470067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.470067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.698189 (E_RNA) where: Base-Base interactions energy: -282.382 where: short stacking energy: -126.212 Base-Backbone interact. energy: -0.304 local terms energy: -124.011872 where: bonds (distance) C4'-P energy: -20.634 bonds (distance) P-C4' energy: -23.231 flat angles C4'-P-C4' energy: -27.137 flat angles P-C4'-P energy: -17.643 tors. eta vs tors. theta energy: -35.367 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: 7 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -392.926878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.926878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.316544 (E_RNA) where: Base-Base interactions energy: -265.842 where: short stacking energy: -114.875 Base-Backbone interact. energy: -0.531 local terms energy: -126.944039 where: bonds (distance) C4'-P energy: -17.612 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -27.080 flat angles P-C4'-P energy: -17.683 tors. eta vs tors. theta energy: -38.303 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: 9 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -360.905640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.905640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.036302 (E_RNA) where: Base-Base interactions energy: -254.843 where: short stacking energy: -102.292 Base-Backbone interact. energy: -0.211 local terms energy: -105.982060 where: bonds (distance) C4'-P energy: -18.428 bonds (distance) P-C4' energy: -21.621 flat angles C4'-P-C4' energy: -21.215 flat angles P-C4'-P energy: -18.165 tors. eta vs tors. theta energy: -26.553 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: 5 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -365.977682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.977682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.588989 (E_RNA) where: Base-Base interactions energy: -249.422 where: short stacking energy: -108.373 Base-Backbone interact. energy: -0.259 local terms energy: -116.907775 where: bonds (distance) C4'-P energy: -22.362 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -26.223 flat angles P-C4'-P energy: -11.932 tors. eta vs tors. theta energy: -34.585 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -365.610630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.610630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.861817 (E_RNA) where: Base-Base interactions energy: -248.942 where: short stacking energy: -112.403 Base-Backbone interact. energy: -0.027 local terms energy: -116.893013 where: bonds (distance) C4'-P energy: -19.724 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -24.722 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -31.031 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -350.378913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.378913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.861353 (E_RNA) where: Base-Base interactions energy: -247.081 where: short stacking energy: -110.505 Base-Backbone interact. energy: -0.019 local terms energy: -103.761654 where: bonds (distance) C4'-P energy: -16.758 bonds (distance) P-C4' energy: -17.089 flat angles C4'-P-C4' energy: -22.359 flat angles P-C4'-P energy: -11.506 tors. eta vs tors. theta energy: -36.049 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -335.382687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.382687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.654141 (E_RNA) where: Base-Base interactions energy: -230.154 where: short stacking energy: -89.717 Base-Backbone interact. energy: -0.387 local terms energy: -105.113869 where: bonds (distance) C4'-P energy: -18.103 bonds (distance) P-C4' energy: -20.090 flat angles C4'-P-C4' energy: -23.380 flat angles P-C4'-P energy: -12.944 tors. eta vs tors. theta energy: -30.597 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -326.701135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.701135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.754144 (E_RNA) where: Base-Base interactions energy: -218.636 where: short stacking energy: -87.657 Base-Backbone interact. energy: 0.894 local terms energy: -109.012414 where: bonds (distance) C4'-P energy: -24.730 bonds (distance) P-C4' energy: -22.005 flat angles C4'-P-C4' energy: -19.778 flat angles P-C4'-P energy: -17.153 tors. eta vs tors. theta energy: -25.347 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: 6 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -414.988160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.988160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.262855 (E_RNA) where: Base-Base interactions energy: -280.205 where: short stacking energy: -133.357 Base-Backbone interact. energy: -0.044 local terms energy: -135.013811 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -25.487 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -38.433 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -412.465907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.465907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.803711 (E_RNA) where: Base-Base interactions energy: -283.006 where: short stacking energy: -129.162 Base-Backbone interact. energy: -0.001 local terms energy: -129.796406 where: bonds (distance) C4'-P energy: -24.787 bonds (distance) P-C4' energy: -20.401 flat angles C4'-P-C4' energy: -25.256 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -38.913 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -413.581002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.581002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.631116 (E_RNA) where: Base-Base interactions energy: -280.426 where: short stacking energy: -123.421 Base-Backbone interact. energy: -0.007 local terms energy: -133.198081 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -26.664 flat angles C4'-P-C4' energy: -27.153 flat angles P-C4'-P energy: -18.967 tors. eta vs tors. theta energy: -39.864 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: 57 Temperature: 1.050000 Total energy: -392.333124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.333124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.650643 (E_RNA) where: Base-Base interactions energy: -260.254 where: short stacking energy: -126.408 Base-Backbone interact. energy: 0.420 local terms energy: -132.817030 where: bonds (distance) C4'-P energy: -26.129 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -27.842 flat angles P-C4'-P energy: -14.979 tors. eta vs tors. theta energy: -39.287 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -373.748946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.748946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.981949 (E_RNA) where: Base-Base interactions energy: -247.280 where: short stacking energy: -112.722 Base-Backbone interact. energy: -0.296 local terms energy: -126.405893 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -25.003 flat angles C4'-P-C4' energy: -23.212 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -35.663 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: 57 Temperature: 1.150000 Total energy: -372.974659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.974659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.171431 (E_RNA) where: Base-Base interactions energy: -258.971 where: short stacking energy: -123.706 Base-Backbone interact. energy: -0.027 local terms energy: -114.173438 where: bonds (distance) C4'-P energy: -18.957 bonds (distance) P-C4' energy: -17.655 flat angles C4'-P-C4' energy: -24.932 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -33.876 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: 5 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -355.154783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.154783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.175996 (E_RNA) where: Base-Base interactions energy: -239.514 where: short stacking energy: -100.412 Base-Backbone interact. energy: 0.112 local terms energy: -115.774476 where: bonds (distance) C4'-P energy: -23.433 bonds (distance) P-C4' energy: -24.302 flat angles C4'-P-C4' energy: -23.152 flat angles P-C4'-P energy: -15.402 tors. eta vs tors. theta energy: -29.485 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: 8, replica: 1 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -368.773336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.773336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.846678 (E_RNA) where: Base-Base interactions energy: -248.111 where: short stacking energy: -117.725 Base-Backbone interact. energy: -0.011 local terms energy: -120.724231 where: bonds (distance) C4'-P energy: -22.883 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -23.562 flat angles P-C4'-P energy: -17.659 tors. eta vs tors. theta energy: -34.311 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: 57 Temperature: 1.300000 Total energy: -334.921428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.921428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.164996 (E_RNA) where: Base-Base interactions energy: -232.417 where: short stacking energy: -109.452 Base-Backbone interact. energy: -0.146 local terms energy: -103.601296 where: bonds (distance) C4'-P energy: -21.062 bonds (distance) P-C4' energy: -18.055 flat angles C4'-P-C4' energy: -20.510 flat angles P-C4'-P energy: -18.325 tors. eta vs tors. theta energy: -25.649 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -337.659207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.659207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.775468 (E_RNA) where: Base-Base interactions energy: -241.234 where: short stacking energy: -100.609 Base-Backbone interact. energy: -0.686 local terms energy: -95.855306 where: bonds (distance) C4'-P energy: -14.577 bonds (distance) P-C4' energy: -17.800 flat angles C4'-P-C4' energy: -26.439 flat angles P-C4'-P energy: -5.764 tors. eta vs tors. theta energy: -31.275 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -419.951809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.951809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.499016 (E_RNA) where: Base-Base interactions energy: -291.119 where: short stacking energy: -125.243 Base-Backbone interact. energy: -0.007 local terms energy: -129.373501 where: bonds (distance) C4'-P energy: -22.431 bonds (distance) P-C4' energy: -27.303 flat angles C4'-P-C4' energy: -21.727 flat angles P-C4'-P energy: -18.524 tors. eta vs tors. theta energy: -39.388 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: 2, replica: 4 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -415.539245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.539245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.666262 (E_RNA) where: Base-Base interactions energy: -282.496 where: short stacking energy: -126.557 Base-Backbone interact. energy: -0.790 local terms energy: -132.380815 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -28.306 flat angles P-C4'-P energy: -17.536 tors. eta vs tors. theta energy: -39.152 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: 58 Temperature: 1.000000 Total energy: -398.442290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.442290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.578543 (E_RNA) where: Base-Base interactions energy: -275.204 where: short stacking energy: -119.425 Base-Backbone interact. energy: -0.082 local terms energy: -123.292961 where: bonds (distance) C4'-P energy: -17.824 bonds (distance) P-C4' energy: -24.082 flat angles C4'-P-C4' energy: -24.962 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -36.710 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: 7 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -388.006534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.006534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.245305 (E_RNA) where: Base-Base interactions energy: -264.633 where: short stacking energy: -114.017 Base-Backbone interact. energy: -0.129 local terms energy: -123.483372 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -22.464 flat angles C4'-P-C4' energy: -27.458 flat angles P-C4'-P energy: -16.089 tors. eta vs tors. theta energy: -30.380 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: 9 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -373.427255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.427255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.450603 (E_RNA) where: Base-Base interactions energy: -256.782 where: short stacking energy: -116.243 Base-Backbone interact. energy: -0.010 local terms energy: -116.659016 where: bonds (distance) C4'-P energy: -22.188 bonds (distance) P-C4' energy: -21.458 flat angles C4'-P-C4' energy: -23.896 flat angles P-C4'-P energy: -17.310 tors. eta vs tors. theta energy: -31.807 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: 10 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -355.716062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.716062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.278589 (E_RNA) where: Base-Base interactions energy: -237.508 where: short stacking energy: -97.778 Base-Backbone interact. energy: -1.398 local terms energy: -117.373116 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -21.446 flat angles P-C4'-P energy: -17.531 tors. eta vs tors. theta energy: -25.760 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -365.417725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.417725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.427159 (E_RNA) where: Base-Base interactions energy: -245.121 where: short stacking energy: -115.633 Base-Backbone interact. energy: -0.073 local terms energy: -120.233334 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -18.413 flat angles C4'-P-C4' energy: -25.789 flat angles P-C4'-P energy: -18.212 tors. eta vs tors. theta energy: -31.807 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: 5 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -374.892240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.892240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.089711 (E_RNA) where: Base-Base interactions energy: -258.725 where: short stacking energy: -117.407 Base-Backbone interact. energy: -0.005 local terms energy: -116.359975 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -22.675 flat angles C4'-P-C4' energy: -17.994 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: -34.866 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: 8 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -351.884786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.884786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.057628 (E_RNA) where: Base-Base interactions energy: -247.256 where: short stacking energy: -108.771 Base-Backbone interact. energy: 1.260 local terms energy: -106.061896 where: bonds (distance) C4'-P energy: -18.982 bonds (distance) P-C4' energy: -17.603 flat angles C4'-P-C4' energy: -21.635 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -27.619 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: 3 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -323.112994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.112994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.144662 (E_RNA) where: Base-Base interactions energy: -224.322 where: short stacking energy: -93.571 Base-Backbone interact. energy: -0.106 local terms energy: -98.716274 where: bonds (distance) C4'-P energy: -15.667 bonds (distance) P-C4' energy: -20.877 flat angles C4'-P-C4' energy: -24.478 flat angles P-C4'-P energy: -11.594 tors. eta vs tors. theta energy: -26.101 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: 1, replica: 6 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -425.096469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.096469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.512178 (E_RNA) where: Base-Base interactions energy: -293.045 where: short stacking energy: -132.812 Base-Backbone interact. energy: -0.141 local terms energy: -132.326470 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -25.837 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -38.893 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -414.599319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.599319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.720322 (E_RNA) where: Base-Base interactions energy: -288.109 where: short stacking energy: -128.117 Base-Backbone interact. energy: -0.888 local terms energy: -125.723214 where: bonds (distance) C4'-P energy: -20.684 bonds (distance) P-C4' energy: -26.211 flat angles C4'-P-C4' energy: -22.514 flat angles P-C4'-P energy: -16.157 tors. eta vs tors. theta energy: -40.158 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: 59 Temperature: 1.000000 Total energy: -411.524694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.524694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.583892 (E_RNA) where: Base-Base interactions energy: -289.499 where: short stacking energy: -126.399 Base-Backbone interact. energy: -0.002 local terms energy: -122.082375 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -25.542 flat angles P-C4'-P energy: -14.048 tors. eta vs tors. theta energy: -34.671 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: 7 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -376.714915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.714915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.077489 (E_RNA) where: Base-Base interactions energy: -252.259 where: short stacking energy: -111.985 Base-Backbone interact. energy: -1.601 local terms energy: -123.217464 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -19.487 flat angles C4'-P-C4' energy: -26.861 flat angles P-C4'-P energy: -18.310 tors. eta vs tors. theta energy: -34.122 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -378.001119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.001119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.234160 (E_RNA) where: Base-Base interactions energy: -254.096 where: short stacking energy: -118.875 Base-Backbone interact. energy: -0.633 local terms energy: -123.506134 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -24.782 flat angles C4'-P-C4' energy: -22.045 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: -34.161 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: 59 Temperature: 1.150000 Total energy: -357.228113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.228113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.515776 (E_RNA) where: Base-Base interactions energy: -249.250 where: short stacking energy: -111.685 Base-Backbone interact. energy: -0.155 local terms energy: -108.109998 where: bonds (distance) C4'-P energy: -16.329 bonds (distance) P-C4' energy: -20.272 flat angles C4'-P-C4' energy: -22.602 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -30.981 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -352.690579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.690579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.987769 (E_RNA) where: Base-Base interactions energy: -243.133 where: short stacking energy: -109.941 Base-Backbone interact. energy: -0.623 local terms energy: -109.231182 where: bonds (distance) C4'-P energy: -18.531 bonds (distance) P-C4' energy: -18.470 flat angles C4'-P-C4' energy: -24.335 flat angles P-C4'-P energy: -13.661 tors. eta vs tors. theta energy: -34.233 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: 5 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -362.332910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.332910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.759791 (E_RNA) where: Base-Base interactions energy: -253.942 where: short stacking energy: -106.233 Base-Backbone interact. energy: -0.018 local terms energy: -108.798920 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -15.891 flat angles C4'-P-C4' energy: -22.249 flat angles P-C4'-P energy: -15.711 tors. eta vs tors. theta energy: -33.353 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: 9, replica: 8 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -343.910659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.910659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.485883 (E_RNA) where: Base-Base interactions energy: -234.669 where: short stacking energy: -109.083 Base-Backbone interact. energy: -0.386 local terms energy: -109.430596 where: bonds (distance) C4'-P energy: -12.878 bonds (distance) P-C4' energy: -24.281 flat angles C4'-P-C4' energy: -27.130 flat angles P-C4'-P energy: -15.315 tors. eta vs tors. theta energy: -29.827 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: 3 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -332.498807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.498807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.039911 (E_RNA) where: Base-Base interactions energy: -225.100 where: short stacking energy: -103.204 Base-Backbone interact. energy: -0.287 local terms energy: -107.653657 where: bonds (distance) C4'-P energy: -19.227 bonds (distance) P-C4' energy: -27.515 flat angles C4'-P-C4' energy: -22.336 flat angles P-C4'-P energy: -10.663 tors. eta vs tors. theta energy: -27.913 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: 60 Temperature: 0.900000 Total energy: -423.846135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.846135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.562869 (E_RNA) where: Base-Base interactions energy: -287.685 where: short stacking energy: -125.891 Base-Backbone interact. energy: -0.353 local terms energy: -136.524026 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -26.534 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -38.642 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -420.124342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.124342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.244922 (E_RNA) where: Base-Base interactions energy: -289.968 where: short stacking energy: -126.592 Base-Backbone interact. energy: -0.820 local terms energy: -129.457053 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -21.643 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -33.849 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: 60 Temperature: 1.000000 Total energy: -401.328581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.328581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.500153 (E_RNA) where: Base-Base interactions energy: -273.763 where: short stacking energy: -126.567 Base-Backbone interact. energy: -0.000 local terms energy: -127.737151 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -22.060 flat angles C4'-P-C4' energy: -23.493 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -38.500 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -384.506424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.506424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.712400 (E_RNA) where: Base-Base interactions energy: -256.061 where: short stacking energy: -112.758 Base-Backbone interact. energy: -0.621 local terms energy: -128.030320 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -28.337 flat angles P-C4'-P energy: -16.255 tors. eta vs tors. theta energy: -33.284 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -368.732764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.732764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.972471 (E_RNA) where: Base-Base interactions energy: -251.120 where: short stacking energy: -107.817 Base-Backbone interact. energy: -0.577 local terms energy: -117.275049 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -23.780 flat angles C4'-P-C4' energy: -22.071 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -27.402 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -378.305885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.305885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.444141 (E_RNA) where: Base-Base interactions energy: -258.949 where: short stacking energy: -111.581 Base-Backbone interact. energy: -0.409 local terms energy: -119.086857 where: bonds (distance) C4'-P energy: -21.864 bonds (distance) P-C4' energy: -22.934 flat angles C4'-P-C4' energy: -25.363 flat angles P-C4'-P energy: -13.512 tors. eta vs tors. theta energy: -35.413 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: 10 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -385.293086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.293086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.368001 (E_RNA) where: Base-Base interactions energy: -260.039 where: short stacking energy: -118.636 Base-Backbone interact. energy: -0.300 local terms energy: -125.028829 where: bonds (distance) C4'-P energy: -19.069 bonds (distance) P-C4' energy: -20.278 flat angles C4'-P-C4' energy: -28.316 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -37.558 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: 5 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -344.154224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.154224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.743822 (E_RNA) where: Base-Base interactions energy: -234.325 where: short stacking energy: -102.103 Base-Backbone interact. energy: -0.156 local terms energy: -110.262364 where: bonds (distance) C4'-P energy: -17.805 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -21.255 flat angles P-C4'-P energy: -14.988 tors. eta vs tors. theta energy: -29.777 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -353.442951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.442951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.802507 (E_RNA) where: Base-Base interactions energy: -242.045 where: short stacking energy: -107.083 Base-Backbone interact. energy: -0.272 local terms energy: -111.486266 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -16.920 flat angles P-C4'-P energy: -16.175 tors. eta vs tors. theta energy: -32.958 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: 3 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -341.135174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.135174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.689861 (E_RNA) where: Base-Base interactions energy: -233.216 where: short stacking energy: -95.923 Base-Backbone interact. energy: -0.660 local terms energy: -107.813963 where: bonds (distance) C4'-P energy: -20.998 bonds (distance) P-C4' energy: -19.973 flat angles C4'-P-C4' energy: -22.831 flat angles P-C4'-P energy: -17.578 tors. eta vs tors. theta energy: -26.434 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: 1, replica: 6 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -415.064961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.064961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.064961 (E_RNA) where: Base-Base interactions energy: -284.641 where: short stacking energy: -126.798 Base-Backbone interact. energy: -0.044 local terms energy: -130.380302 where: bonds (distance) C4'-P energy: -23.077 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -26.838 flat angles P-C4'-P energy: -17.022 tors. eta vs tors. theta energy: -38.569 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: 61 Temperature: 0.950000 Total energy: -418.548784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.548784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.826794 (E_RNA) where: Base-Base interactions energy: -291.585 where: short stacking energy: -136.167 Base-Backbone interact. energy: -0.138 local terms energy: -127.104118 where: bonds (distance) C4'-P energy: -24.010 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -22.248 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -37.578 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: 2 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -409.230430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.230430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.284822 (E_RNA) where: Base-Base interactions energy: -280.719 where: short stacking energy: -134.124 Base-Backbone interact. energy: -0.004 local terms energy: -128.562022 where: bonds (distance) C4'-P energy: -23.164 bonds (distance) P-C4' energy: -22.051 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -16.989 tors. eta vs tors. theta energy: -37.746 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -387.580563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.580563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.009982 (E_RNA) where: Base-Base interactions energy: -271.157 where: short stacking energy: -128.673 Base-Backbone interact. energy: -0.329 local terms energy: -116.524216 where: bonds (distance) C4'-P energy: -17.392 bonds (distance) P-C4' energy: -24.363 flat angles C4'-P-C4' energy: -21.656 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -33.221 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -373.645965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.645965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.711532 (E_RNA) where: Base-Base interactions energy: -262.774 where: short stacking energy: -113.529 Base-Backbone interact. energy: -0.230 local terms energy: -110.708484 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -20.237 flat angles C4'-P-C4' energy: -22.431 flat angles P-C4'-P energy: -9.670 tors. eta vs tors. theta energy: -33.212 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: 61 Temperature: 1.150000 Total energy: -372.768226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.768226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.884670 (E_RNA) where: Base-Base interactions energy: -256.215 where: short stacking energy: -115.116 Base-Backbone interact. energy: -0.009 local terms energy: -116.660457 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -21.363 flat angles C4'-P-C4' energy: -21.787 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -30.599 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: 10 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -371.694910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.694910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.863022 (E_RNA) where: Base-Base interactions energy: -259.501 where: short stacking energy: -121.557 Base-Backbone interact. energy: -0.425 local terms energy: -111.936752 where: bonds (distance) C4'-P energy: -19.139 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -22.819 flat angles P-C4'-P energy: -16.669 tors. eta vs tors. theta energy: -31.859 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -354.920113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.920113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.178594 (E_RNA) where: Base-Base interactions energy: -245.728 where: short stacking energy: -109.209 Base-Backbone interact. energy: 0.005 local terms energy: -109.454661 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -21.910 flat angles C4'-P-C4' energy: -22.319 flat angles P-C4'-P energy: -12.162 tors. eta vs tors. theta energy: -30.984 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -326.535318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.535318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.983254 (E_RNA) where: Base-Base interactions energy: -218.852 where: short stacking energy: -87.155 Base-Backbone interact. energy: -0.400 local terms energy: -107.731971 where: bonds (distance) C4'-P energy: -19.200 bonds (distance) P-C4' energy: -23.437 flat angles C4'-P-C4' energy: -24.742 flat angles P-C4'-P energy: -15.470 tors. eta vs tors. theta energy: -24.883 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -325.811003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.811003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.146787 (E_RNA) where: Base-Base interactions energy: -229.472 where: short stacking energy: -104.510 Base-Backbone interact. energy: -0.739 local terms energy: -95.935299 where: bonds (distance) C4'-P energy: -13.324 bonds (distance) P-C4' energy: -13.662 flat angles C4'-P-C4' energy: -25.384 flat angles P-C4'-P energy: -14.642 tors. eta vs tors. theta energy: -28.923 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -413.551786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.551786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.602515 (E_RNA) where: Base-Base interactions energy: -276.045 where: short stacking energy: -128.085 Base-Backbone interact. energy: -0.167 local terms energy: -137.390373 where: bonds (distance) C4'-P energy: -24.245 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -40.756 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: 6 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -403.725329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.725329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.875860 (E_RNA) where: Base-Base interactions energy: -277.568 where: short stacking energy: -118.589 Base-Backbone interact. energy: 0.031 local terms energy: -126.339423 where: bonds (distance) C4'-P energy: -22.999 bonds (distance) P-C4' energy: -21.577 flat angles C4'-P-C4' energy: -25.293 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -35.832 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -399.298093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.298093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.457025 (E_RNA) where: Base-Base interactions energy: -274.747 where: short stacking energy: -119.759 Base-Backbone interact. energy: 2.093 local terms energy: -126.803431 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -19.717 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: -36.316 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -399.569290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.569290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.696092 (E_RNA) where: Base-Base interactions energy: -261.758 where: short stacking energy: -118.734 Base-Backbone interact. energy: -0.020 local terms energy: -137.917736 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -25.402 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -37.139 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -391.690643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.690643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.006311 (E_RNA) where: Base-Base interactions energy: -273.595 where: short stacking energy: -123.343 Base-Backbone interact. energy: -0.705 local terms energy: -117.706258 where: bonds (distance) C4'-P energy: -19.397 bonds (distance) P-C4' energy: -15.012 flat angles C4'-P-C4' energy: -25.872 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -33.811 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: 7 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -369.638571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.638571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.677933 (E_RNA) where: Base-Base interactions energy: -255.703 where: short stacking energy: -117.422 Base-Backbone interact. energy: -0.030 local terms energy: -114.945393 where: bonds (distance) C4'-P energy: -18.064 bonds (distance) P-C4' energy: -20.281 flat angles C4'-P-C4' energy: -24.588 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -32.342 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -365.486837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.486837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.755105 (E_RNA) where: Base-Base interactions energy: -246.149 where: short stacking energy: -111.638 Base-Backbone interact. energy: 0.189 local terms energy: -119.794996 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -24.337 flat angles P-C4'-P energy: -12.542 tors. eta vs tors. theta energy: -29.758 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: 10 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -350.013657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.013657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.146560 (E_RNA) where: Base-Base interactions energy: -239.425 where: short stacking energy: -103.011 Base-Backbone interact. energy: -0.254 local terms energy: -110.467321 where: bonds (distance) C4'-P energy: -16.452 bonds (distance) P-C4' energy: -19.347 flat angles C4'-P-C4' energy: -24.784 flat angles P-C4'-P energy: -14.733 tors. eta vs tors. theta energy: -35.151 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -333.022097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.022097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.071241 (E_RNA) where: Base-Base interactions energy: -236.388 where: short stacking energy: -97.587 Base-Backbone interact. energy: 0.174 local terms energy: -96.857201 where: bonds (distance) C4'-P energy: -13.360 bonds (distance) P-C4' energy: -17.294 flat angles C4'-P-C4' energy: -16.189 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -27.899 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: 3 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -325.926157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.926157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.165056 (E_RNA) where: Base-Base interactions energy: -216.280 where: short stacking energy: -90.019 Base-Backbone interact. energy: -0.241 local terms energy: -109.643513 where: bonds (distance) C4'-P energy: -21.247 bonds (distance) P-C4' energy: -21.089 flat angles C4'-P-C4' energy: -21.340 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -29.317 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: 63 Temperature: 0.900000 Total energy: -422.399175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.399175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.551369 (E_RNA) where: Base-Base interactions energy: -287.958 where: short stacking energy: -132.233 Base-Backbone interact. energy: -0.001 local terms energy: -134.591762 where: bonds (distance) C4'-P energy: -23.267 bonds (distance) P-C4' energy: -23.467 flat angles C4'-P-C4' energy: -27.094 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -38.832 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -407.125711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.125711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.293039 (E_RNA) where: Base-Base interactions energy: -280.460 where: short stacking energy: -125.368 Base-Backbone interact. energy: -0.130 local terms energy: -126.703355 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -25.433 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -34.795 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -406.456848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.456848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.709337 (E_RNA) where: Base-Base interactions energy: -285.267 where: short stacking energy: -126.617 Base-Backbone interact. energy: -0.012 local terms energy: -121.430043 where: bonds (distance) C4'-P energy: -17.177 bonds (distance) P-C4' energy: -22.665 flat angles C4'-P-C4' energy: -24.702 flat angles P-C4'-P energy: -17.455 tors. eta vs tors. theta energy: -39.432 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -395.059165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.059165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.191188 (E_RNA) where: Base-Base interactions energy: -272.861 where: short stacking energy: -118.984 Base-Backbone interact. energy: -0.732 local terms energy: -121.597997 where: bonds (distance) C4'-P energy: -21.612 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -24.440 flat angles P-C4'-P energy: -18.489 tors. eta vs tors. theta energy: -33.819 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -391.115972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.115972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.165294 (E_RNA) where: Base-Base interactions energy: -272.244 where: short stacking energy: -115.937 Base-Backbone interact. energy: -0.042 local terms energy: -118.879382 where: bonds (distance) C4'-P energy: -21.418 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -25.458 flat angles P-C4'-P energy: -11.240 tors. eta vs tors. theta energy: -36.042 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: 8 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -365.051532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.051532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.208690 (E_RNA) where: Base-Base interactions energy: -249.019 where: short stacking energy: -109.355 Base-Backbone interact. energy: -0.700 local terms energy: -115.489707 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -20.746 flat angles C4'-P-C4' energy: -25.950 flat angles P-C4'-P energy: -17.014 tors. eta vs tors. theta energy: -28.899 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: 7 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -362.431217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.431217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.135296 (E_RNA) where: Base-Base interactions energy: -254.248 where: short stacking energy: -116.727 Base-Backbone interact. energy: -0.620 local terms energy: -108.267388 where: bonds (distance) C4'-P energy: -20.327 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -21.446 flat angles P-C4'-P energy: -9.037 tors. eta vs tors. theta energy: -34.398 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -344.312143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.312143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.052245 (E_RNA) where: Base-Base interactions energy: -234.614 where: short stacking energy: -100.397 Base-Backbone interact. energy: -0.124 local terms energy: -110.314266 where: bonds (distance) C4'-P energy: -14.918 bonds (distance) P-C4' energy: -21.316 flat angles C4'-P-C4' energy: -23.812 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: -31.264 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: 9, replica: 10 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -332.083943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.083943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.133778 (E_RNA) where: Base-Base interactions energy: -231.380 where: short stacking energy: -101.444 Base-Backbone interact. energy: -1.413 local terms energy: -99.340683 where: bonds (distance) C4'-P energy: -13.596 bonds (distance) P-C4' energy: -15.448 flat angles C4'-P-C4' energy: -19.955 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -31.650 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: 10, replica: 3 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -323.951104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.951104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.560899 (E_RNA) where: Base-Base interactions energy: -210.679 where: short stacking energy: -91.250 Base-Backbone interact. energy: -0.096 local terms energy: -113.785659 where: bonds (distance) C4'-P energy: -20.767 bonds (distance) P-C4' energy: -22.855 flat angles C4'-P-C4' energy: -24.797 flat angles P-C4'-P energy: -16.310 tors. eta vs tors. theta energy: -29.057 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -418.745345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.745345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.248249 (E_RNA) where: Base-Base interactions energy: -275.856 where: short stacking energy: -124.594 Base-Backbone interact. energy: -0.632 local terms energy: -142.760788 where: bonds (distance) C4'-P energy: -28.256 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -27.115 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: -39.042 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: 2, replica: 4 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -408.251447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.251447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.381246 (E_RNA) where: Base-Base interactions energy: -283.619 where: short stacking energy: -131.018 Base-Backbone interact. energy: -2.280 local terms energy: -122.481938 where: bonds (distance) C4'-P energy: -16.125 bonds (distance) P-C4' energy: -20.341 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -20.930 tors. eta vs tors. theta energy: -37.477 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: 64 Temperature: 1.000000 Total energy: -402.066398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.066398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.298588 (E_RNA) where: Base-Base interactions energy: -274.036 where: short stacking energy: -117.566 Base-Backbone interact. energy: -0.576 local terms energy: -127.686120 where: bonds (distance) C4'-P energy: -19.820 bonds (distance) P-C4' energy: -21.948 flat angles C4'-P-C4' energy: -25.671 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -38.497 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -392.302977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.302977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.653817 (E_RNA) where: Base-Base interactions energy: -263.058 where: short stacking energy: -120.788 Base-Backbone interact. energy: -0.290 local terms energy: -129.305463 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -21.156 flat angles C4'-P-C4' energy: -26.341 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -35.536 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -367.495516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.495516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.618918 (E_RNA) where: Base-Base interactions energy: -256.025 where: short stacking energy: -109.898 Base-Backbone interact. energy: -0.058 local terms energy: -111.535660 where: bonds (distance) C4'-P energy: -16.350 bonds (distance) P-C4' energy: -18.881 flat angles C4'-P-C4' energy: -26.379 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -29.593 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: 64 Temperature: 1.150000 Total energy: -383.598861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.598861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.951103 (E_RNA) where: Base-Base interactions energy: -266.598 where: short stacking energy: -116.295 Base-Backbone interact. energy: -0.002 local terms energy: -117.350819 where: bonds (distance) C4'-P energy: -18.224 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -23.345 flat angles P-C4'-P energy: -15.620 tors. eta vs tors. theta energy: -32.622 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -377.117117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.117117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.206867 (E_RNA) where: Base-Base interactions energy: -258.674 where: short stacking energy: -123.799 Base-Backbone interact. energy: 0.738 local terms energy: -119.270879 where: bonds (distance) C4'-P energy: -21.996 bonds (distance) P-C4' energy: -16.798 flat angles C4'-P-C4' energy: -25.182 flat angles P-C4'-P energy: -19.652 tors. eta vs tors. theta energy: -35.643 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: 7 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -349.695938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.695938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.193776 (E_RNA) where: Base-Base interactions energy: -232.806 where: short stacking energy: -98.503 Base-Backbone interact. energy: -0.093 local terms energy: -117.294774 where: bonds (distance) C4'-P energy: -26.212 bonds (distance) P-C4' energy: -23.337 flat angles C4'-P-C4' energy: -22.605 flat angles P-C4'-P energy: -17.146 tors. eta vs tors. theta energy: -27.995 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -351.147099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.147099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.780585 (E_RNA) where: Base-Base interactions energy: -237.547 where: short stacking energy: -106.978 Base-Backbone interact. energy: 0.045 local terms energy: -114.278791 where: bonds (distance) C4'-P energy: -18.979 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -21.944 flat angles P-C4'-P energy: -17.193 tors. eta vs tors. theta energy: -30.789 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: 64 Temperature: 1.350000 Total energy: -307.296696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.296696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.954741 (E_RNA) where: Base-Base interactions energy: -198.554 where: short stacking energy: -83.659 Base-Backbone interact. energy: -0.128 local terms energy: -109.272115 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -19.343 flat angles C4'-P-C4' energy: -25.263 flat angles P-C4'-P energy: -16.036 tors. eta vs tors. theta energy: -23.819 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -413.883096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.883096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.147282 (E_RNA) where: Base-Base interactions energy: -275.927 where: short stacking energy: -130.611 Base-Backbone interact. energy: -0.217 local terms energy: -138.003202 where: bonds (distance) C4'-P energy: -28.252 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -26.419 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -37.521 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -389.908520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.908520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.114286 (E_RNA) where: Base-Base interactions energy: -261.468 where: short stacking energy: -112.754 Base-Backbone interact. energy: 0.212 local terms energy: -128.858789 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -23.266 flat angles C4'-P-C4' energy: -26.374 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -35.516 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: 65 Temperature: 1.000000 Total energy: -403.912496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.912496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.996552 (E_RNA) where: Base-Base interactions energy: -284.608 where: short stacking energy: -134.249 Base-Backbone interact. energy: 0.328 local terms energy: -119.715831 where: bonds (distance) C4'-P energy: -17.903 bonds (distance) P-C4' energy: -21.354 flat angles C4'-P-C4' energy: -23.456 flat angles P-C4'-P energy: -17.238 tors. eta vs tors. theta energy: -39.765 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -394.144560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.144560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.568887 (E_RNA) where: Base-Base interactions energy: -266.331 where: short stacking energy: -117.596 Base-Backbone interact. energy: -0.159 local terms energy: -129.079485 where: bonds (distance) C4'-P energy: -24.561 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -22.663 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -36.978 Dist. restrs. and SS energy: 1.424 (S_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: 65 Temperature: 1.100000 Total energy: -386.678516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.678516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.228695 (E_RNA) where: Base-Base interactions energy: -267.700 where: short stacking energy: -124.734 Base-Backbone interact. energy: -0.114 local terms energy: -119.414067 where: bonds (distance) C4'-P energy: -18.197 bonds (distance) P-C4' energy: -20.410 flat angles C4'-P-C4' energy: -24.450 flat angles P-C4'-P energy: -18.053 tors. eta vs tors. theta energy: -38.304 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: 5 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -379.235558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.235558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.357354 (E_RNA) where: Base-Base interactions energy: -260.291 where: short stacking energy: -114.488 Base-Backbone interact. energy: 0.077 local terms energy: -119.143725 where: bonds (distance) C4'-P energy: -17.822 bonds (distance) P-C4' energy: -21.586 flat angles C4'-P-C4' energy: -24.100 flat angles P-C4'-P energy: -15.429 tors. eta vs tors. theta energy: -40.207 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -376.912210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.912210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.934318 (E_RNA) where: Base-Base interactions energy: -262.294 where: short stacking energy: -110.548 Base-Backbone interact. energy: -0.148 local terms energy: -114.492938 where: bonds (distance) C4'-P energy: -20.184 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -23.665 flat angles P-C4'-P energy: -18.163 tors. eta vs tors. theta energy: -29.733 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: 8, replica: 7 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -359.879946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.879946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.117121 (E_RNA) where: Base-Base interactions energy: -248.006 where: short stacking energy: -107.156 Base-Backbone interact. energy: -0.002 local terms energy: -112.109051 where: bonds (distance) C4'-P energy: -16.023 bonds (distance) P-C4' energy: -22.988 flat angles C4'-P-C4' energy: -22.847 flat angles P-C4'-P energy: -17.403 tors. eta vs tors. theta energy: -32.849 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -337.341145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.341145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.554391 (E_RNA) where: Base-Base interactions energy: -235.009 where: short stacking energy: -108.504 Base-Backbone interact. energy: -1.290 local terms energy: -101.255851 where: bonds (distance) C4'-P energy: -24.121 bonds (distance) P-C4' energy: -17.564 flat angles C4'-P-C4' energy: -22.920 flat angles P-C4'-P energy: -10.762 tors. eta vs tors. theta energy: -25.889 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -318.812149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.812149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.135520 (E_RNA) where: Base-Base interactions energy: -218.623 where: short stacking energy: -90.020 Base-Backbone interact. energy: -2.779 local terms energy: -97.733794 where: bonds (distance) C4'-P energy: -16.622 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -16.706 flat angles P-C4'-P energy: -14.689 tors. eta vs tors. theta energy: -24.132 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -415.730715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.730715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.937938 (E_RNA) where: Base-Base interactions energy: -278.590 where: short stacking energy: -124.957 Base-Backbone interact. energy: -0.291 local terms energy: -137.057000 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -28.277 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -38.296 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -400.483907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.483907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.591442 (E_RNA) where: Base-Base interactions energy: -281.032 where: short stacking energy: -127.608 Base-Backbone interact. energy: -0.778 local terms energy: -118.781673 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -21.659 flat angles C4'-P-C4' energy: -21.115 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: -32.064 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: 66 Temperature: 1.000000 Total energy: -391.539398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.539398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.863227 (E_RNA) where: Base-Base interactions energy: -261.338 where: short stacking energy: -115.718 Base-Backbone interact. energy: -0.688 local terms energy: -129.836842 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -23.923 flat angles P-C4'-P energy: -16.007 tors. eta vs tors. theta energy: -37.103 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: 4 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -394.201566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.201566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.557703 (E_RNA) where: Base-Base interactions energy: -268.492 where: short stacking energy: -131.789 Base-Backbone interact. energy: -0.005 local terms energy: -126.060905 where: bonds (distance) C4'-P energy: -16.262 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -26.145 flat angles P-C4'-P energy: -18.711 tors. eta vs tors. theta energy: -39.842 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -370.338114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.338114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.474834 (E_RNA) where: Base-Base interactions energy: -254.602 where: short stacking energy: -118.831 Base-Backbone interact. energy: -0.046 local terms energy: -115.826644 where: bonds (distance) C4'-P energy: -23.876 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -18.449 flat angles P-C4'-P energy: -16.024 tors. eta vs tors. theta energy: -31.118 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: 8 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -377.827396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.827396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.225943 (E_RNA) where: Base-Base interactions energy: -263.697 where: short stacking energy: -109.081 Base-Backbone interact. energy: -0.602 local terms energy: -113.926057 where: bonds (distance) C4'-P energy: -16.789 bonds (distance) P-C4' energy: -19.040 flat angles C4'-P-C4' energy: -25.593 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -32.964 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: 7 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -340.707249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.707249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.768824 (E_RNA) where: Base-Base interactions energy: -242.146 where: short stacking energy: -110.235 Base-Backbone interact. energy: 0.870 local terms energy: -99.492935 where: bonds (distance) C4'-P energy: -14.281 bonds (distance) P-C4' energy: -17.262 flat angles C4'-P-C4' energy: -17.958 flat angles P-C4'-P energy: -17.625 tors. eta vs tors. theta energy: -32.367 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: 2 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -362.654853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.654853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.894142 (E_RNA) where: Base-Base interactions energy: -247.891 where: short stacking energy: -112.383 Base-Backbone interact. energy: -0.307 local terms energy: -114.696596 where: bonds (distance) C4'-P energy: -24.076 bonds (distance) P-C4' energy: -13.987 flat angles C4'-P-C4' energy: -26.465 flat angles P-C4'-P energy: -11.955 tors. eta vs tors. theta energy: -38.214 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: 10 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -332.659385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.659385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.855763 (E_RNA) where: Base-Base interactions energy: -232.777 where: short stacking energy: -99.753 Base-Backbone interact. energy: -0.183 local terms energy: -99.896201 where: bonds (distance) C4'-P energy: -14.689 bonds (distance) P-C4' energy: -23.379 flat angles C4'-P-C4' energy: -20.481 flat angles P-C4'-P energy: -13.877 tors. eta vs tors. theta energy: -27.471 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -330.870950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.870950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.702581 (E_RNA) where: Base-Base interactions energy: -231.955 where: short stacking energy: -101.452 Base-Backbone interact. energy: -0.419 local terms energy: -99.328872 where: bonds (distance) C4'-P energy: -15.629 bonds (distance) P-C4' energy: -16.982 flat angles C4'-P-C4' energy: -22.008 flat angles P-C4'-P energy: -15.877 tors. eta vs tors. theta energy: -28.832 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -421.568710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.568710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.809548 (E_RNA) where: Base-Base interactions energy: -284.774 where: short stacking energy: -131.579 Base-Backbone interact. energy: -0.003 local terms energy: -137.031938 where: bonds (distance) C4'-P energy: -24.650 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -28.479 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -37.660 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -407.449316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.449316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.505554 (E_RNA) where: Base-Base interactions energy: -279.950 where: short stacking energy: -127.979 Base-Backbone interact. energy: -0.004 local terms energy: -127.550982 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -25.882 flat angles P-C4'-P energy: -17.399 tors. eta vs tors. theta energy: -36.050 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -395.148435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.148435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.618104 (E_RNA) where: Base-Base interactions energy: -262.368 where: short stacking energy: -126.681 Base-Backbone interact. energy: -0.002 local terms energy: -133.248401 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -23.094 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -39.349 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: 4, replica: 5 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -385.741998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.741998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.798341 (E_RNA) where: Base-Base interactions energy: -273.952 where: short stacking energy: -117.895 Base-Backbone interact. energy: -0.177 local terms energy: -111.669717 where: bonds (distance) C4'-P energy: -20.124 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -21.861 flat angles P-C4'-P energy: -16.238 tors. eta vs tors. theta energy: -34.834 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -394.175556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.175556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.588758 (E_RNA) where: Base-Base interactions energy: -267.366 where: short stacking energy: -119.885 Base-Backbone interact. energy: -0.316 local terms energy: -126.906971 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -28.136 flat angles C4'-P-C4' energy: -16.951 flat angles P-C4'-P energy: -18.989 tors. eta vs tors. theta energy: -36.965 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -382.315423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.315423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.486440 (E_RNA) where: Base-Base interactions energy: -262.556 where: short stacking energy: -116.871 Base-Backbone interact. energy: -0.379 local terms energy: -119.551728 where: bonds (distance) C4'-P energy: -17.359 bonds (distance) P-C4' energy: -21.763 flat angles C4'-P-C4' energy: -22.836 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: -36.764 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -376.140262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.140262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.646729 (E_RNA) where: Base-Base interactions energy: -260.481 where: short stacking energy: -110.888 Base-Backbone interact. energy: -0.082 local terms energy: -116.083775 where: bonds (distance) C4'-P energy: -19.905 bonds (distance) P-C4' energy: -22.037 flat angles C4'-P-C4' energy: -22.604 flat angles P-C4'-P energy: -17.460 tors. eta vs tors. theta energy: -34.077 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -360.281070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.281070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.563577 (E_RNA) where: Base-Base interactions energy: -248.933 where: short stacking energy: -109.826 Base-Backbone interact. energy: -0.316 local terms energy: -111.314755 where: bonds (distance) C4'-P energy: -21.728 bonds (distance) P-C4' energy: -20.134 flat angles C4'-P-C4' energy: -18.013 flat angles P-C4'-P energy: -18.858 tors. eta vs tors. theta energy: -32.581 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: 67 Temperature: 1.300000 Total energy: -332.780590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.780590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.340698 (E_RNA) where: Base-Base interactions energy: -236.279 where: short stacking energy: -108.183 Base-Backbone interact. energy: -0.201 local terms energy: -96.861123 where: bonds (distance) C4'-P energy: -13.953 bonds (distance) P-C4' energy: -18.347 flat angles C4'-P-C4' energy: -17.158 flat angles P-C4'-P energy: -17.647 tors. eta vs tors. theta energy: -29.756 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: 3 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -354.891705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.891705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.062321 (E_RNA) where: Base-Base interactions energy: -242.282 where: short stacking energy: -108.009 Base-Backbone interact. energy: -0.123 local terms energy: -112.657795 where: bonds (distance) C4'-P energy: -16.033 bonds (distance) P-C4' energy: -18.290 flat angles C4'-P-C4' energy: -26.436 flat angles P-C4'-P energy: -16.642 tors. eta vs tors. theta energy: -35.257 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: 1 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -424.974513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.974513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.150068 (E_RNA) where: Base-Base interactions energy: -289.746 where: short stacking energy: -132.829 Base-Backbone interact. energy: -0.003 local terms energy: -135.400787 where: bonds (distance) C4'-P energy: -24.563 bonds (distance) P-C4' energy: -25.779 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -16.704 tors. eta vs tors. theta energy: -39.767 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: 9 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -398.572797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.572797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.804557 (E_RNA) where: Base-Base interactions energy: -271.491 where: short stacking energy: -119.019 Base-Backbone interact. energy: -1.511 local terms energy: -125.802033 where: bonds (distance) C4'-P energy: -26.419 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -22.807 flat angles P-C4'-P energy: -14.295 tors. eta vs tors. theta energy: -34.770 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -395.010729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.010729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.487523 (E_RNA) where: Base-Base interactions energy: -271.653 where: short stacking energy: -124.489 Base-Backbone interact. energy: -0.124 local terms energy: -123.710460 where: bonds (distance) C4'-P energy: -20.572 bonds (distance) P-C4' energy: -25.147 flat angles C4'-P-C4' energy: -26.090 flat angles P-C4'-P energy: -17.243 tors. eta vs tors. theta energy: -34.658 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -395.758478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.758478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.898053 (E_RNA) where: Base-Base interactions energy: -270.858 where: short stacking energy: -124.326 Base-Backbone interact. energy: -0.022 local terms energy: -125.018583 where: bonds (distance) C4'-P energy: -23.534 bonds (distance) P-C4' energy: -20.009 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -18.986 tors. eta vs tors. theta energy: -34.533 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -396.285996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.285996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.361375 (E_RNA) where: Base-Base interactions energy: -280.385 where: short stacking energy: -130.134 Base-Backbone interact. energy: -0.245 local terms energy: -115.731398 where: bonds (distance) C4'-P energy: -16.397 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -23.499 flat angles P-C4'-P energy: -14.187 tors. eta vs tors. theta energy: -38.723 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -378.762045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.762045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.323443 (E_RNA) where: Base-Base interactions energy: -265.021 where: short stacking energy: -107.675 Base-Backbone interact. energy: -0.122 local terms energy: -114.181102 where: bonds (distance) C4'-P energy: -22.895 bonds (distance) P-C4' energy: -20.902 flat angles C4'-P-C4' energy: -24.665 flat angles P-C4'-P energy: -14.698 tors. eta vs tors. theta energy: -31.022 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -343.359947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.359947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.703209 (E_RNA) where: Base-Base interactions energy: -235.804 where: short stacking energy: -103.312 Base-Backbone interact. energy: -1.087 local terms energy: -106.812586 where: bonds (distance) C4'-P energy: -16.999 bonds (distance) P-C4' energy: -21.058 flat angles C4'-P-C4' energy: -23.271 flat angles P-C4'-P energy: -15.453 tors. eta vs tors. theta energy: -30.031 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: 8 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -349.773471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.773471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.987061 (E_RNA) where: Base-Base interactions energy: -237.665 where: short stacking energy: -107.285 Base-Backbone interact. energy: -0.132 local terms energy: -112.190265 where: bonds (distance) C4'-P energy: -17.560 bonds (distance) P-C4' energy: -23.382 flat angles C4'-P-C4' energy: -24.788 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -25.011 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -349.666106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.666106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.836482 (E_RNA) where: Base-Base interactions energy: -246.906 where: short stacking energy: -102.419 Base-Backbone interact. energy: -0.637 local terms energy: -102.293287 where: bonds (distance) C4'-P energy: -17.575 bonds (distance) P-C4' energy: -16.454 flat angles C4'-P-C4' energy: -27.371 flat angles P-C4'-P energy: -14.069 tors. eta vs tors. theta energy: -26.824 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: 10 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -320.528991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.528991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.420401 (E_RNA) where: Base-Base interactions energy: -219.292 where: short stacking energy: -94.424 Base-Backbone interact. energy: -0.510 local terms energy: -102.618212 where: bonds (distance) C4'-P energy: -21.206 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -15.897 flat angles P-C4'-P energy: -17.743 tors. eta vs tors. theta energy: -26.266 Dist. restrs. and SS energy: 1.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -420.077454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.077454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.215736 (E_RNA) where: Base-Base interactions energy: -282.321 where: short stacking energy: -124.834 Base-Backbone interact. energy: -0.149 local terms energy: -137.745475 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -35.915 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -394.340060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.340060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.357789 (E_RNA) where: Base-Base interactions energy: -269.158 where: short stacking energy: -109.757 Base-Backbone interact. energy: -0.159 local terms energy: -125.039833 where: bonds (distance) C4'-P energy: -21.653 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -26.291 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -31.166 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: 5 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -402.950600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.950600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.328642 (E_RNA) where: Base-Base interactions energy: -281.451 where: short stacking energy: -119.588 Base-Backbone interact. energy: -0.711 local terms energy: -121.167540 where: bonds (distance) C4'-P energy: -19.056 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -24.378 flat angles P-C4'-P energy: -16.809 tors. eta vs tors. theta energy: -36.791 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -402.065731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.065731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.002513 (E_RNA) where: Base-Base interactions energy: -269.409 where: short stacking energy: -129.885 Base-Backbone interact. energy: -0.004 local terms energy: -133.589236 where: bonds (distance) C4'-P energy: -26.427 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -24.244 flat angles P-C4'-P energy: -18.068 tors. eta vs tors. theta energy: -40.093 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -374.267541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.267541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.929691 (E_RNA) where: Base-Base interactions energy: -257.016 where: short stacking energy: -122.720 Base-Backbone interact. energy: -0.009 local terms energy: -117.904732 where: bonds (distance) C4'-P energy: -16.848 bonds (distance) P-C4' energy: -21.254 flat angles C4'-P-C4' energy: -25.011 flat angles P-C4'-P energy: -17.943 tors. eta vs tors. theta energy: -36.849 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -377.553268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.553268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.604697 (E_RNA) where: Base-Base interactions energy: -254.974 where: short stacking energy: -107.908 Base-Backbone interact. energy: -0.562 local terms energy: -122.068939 where: bonds (distance) C4'-P energy: -23.380 bonds (distance) P-C4' energy: -23.854 flat angles C4'-P-C4' energy: -21.763 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -30.877 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: 4 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -377.161527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.161527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.548592 (E_RNA) where: Base-Base interactions energy: -255.348 where: short stacking energy: -112.809 Base-Backbone interact. energy: -0.010 local terms energy: -122.190287 where: bonds (distance) C4'-P energy: -24.821 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -22.591 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -36.045 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: 8, replica: 3 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -345.231730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.231730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.980650 (E_RNA) where: Base-Base interactions energy: -229.268 where: short stacking energy: -95.956 Base-Backbone interact. energy: -0.622 local terms energy: -116.090587 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -21.228 flat angles C4'-P-C4' energy: -23.491 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -27.882 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: 9, replica: 8 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -331.629144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.629144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.915799 (E_RNA) where: Base-Base interactions energy: -223.881 where: short stacking energy: -98.138 Base-Backbone interact. energy: -0.099 local terms energy: -107.935171 where: bonds (distance) C4'-P energy: -18.659 bonds (distance) P-C4' energy: -28.209 flat angles C4'-P-C4' energy: -24.045 flat angles P-C4'-P energy: -14.481 tors. eta vs tors. theta energy: -22.541 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: 10, replica: 10 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -321.106036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.106036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.209367 (E_RNA) where: Base-Base interactions energy: -232.698 where: short stacking energy: -98.869 Base-Backbone interact. energy: -0.331 local terms energy: -88.180413 where: bonds (distance) C4'-P energy: -19.599 bonds (distance) P-C4' energy: -11.999 flat angles C4'-P-C4' energy: -21.709 flat angles P-C4'-P energy: -11.711 tors. eta vs tors. theta energy: -23.162 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -414.828652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.828652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.899904 (E_RNA) where: Base-Base interactions energy: -288.352 where: short stacking energy: -131.501 Base-Backbone interact. energy: -0.290 local terms energy: -126.258503 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -20.886 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -15.813 tors. eta vs tors. theta energy: -37.095 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: 9 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -394.693496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.693496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.032833 (E_RNA) where: Base-Base interactions energy: -270.614 where: short stacking energy: -124.691 Base-Backbone interact. energy: -0.014 local terms energy: -124.404864 where: bonds (distance) C4'-P energy: -20.681 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -28.591 flat angles P-C4'-P energy: -15.208 tors. eta vs tors. theta energy: -35.723 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -398.543216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.543216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.747259 (E_RNA) where: Base-Base interactions energy: -278.647 where: short stacking energy: -117.861 Base-Backbone interact. energy: -0.430 local terms energy: -119.670750 where: bonds (distance) C4'-P energy: -26.356 bonds (distance) P-C4' energy: -21.462 flat angles C4'-P-C4' energy: -23.366 flat angles P-C4'-P energy: -14.402 tors. eta vs tors. theta energy: -34.085 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: 5 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -389.049878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.049878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.180810 (E_RNA) where: Base-Base interactions energy: -263.973 where: short stacking energy: -121.286 Base-Backbone interact. energy: -0.283 local terms energy: -124.925259 where: bonds (distance) C4'-P energy: -20.382 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -21.983 flat angles P-C4'-P energy: -15.534 tors. eta vs tors. theta energy: -38.369 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -373.631149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.631149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.826321 (E_RNA) where: Base-Base interactions energy: -257.133 where: short stacking energy: -112.119 Base-Backbone interact. energy: 0.643 local terms energy: -117.336124 where: bonds (distance) C4'-P energy: -18.502 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -12.857 tors. eta vs tors. theta energy: -31.815 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: 6 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -369.720614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.720614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.851840 (E_RNA) where: Base-Base interactions energy: -255.402 where: short stacking energy: -110.922 Base-Backbone interact. energy: -0.001 local terms energy: -114.448951 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -21.668 flat angles C4'-P-C4' energy: -24.464 flat angles P-C4'-P energy: -14.905 tors. eta vs tors. theta energy: -33.337 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: 70 Temperature: 1.200000 Total energy: -355.038466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.038466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.495138 (E_RNA) where: Base-Base interactions energy: -240.532 where: short stacking energy: -115.388 Base-Backbone interact. energy: -0.006 local terms energy: -114.956597 where: bonds (distance) C4'-P energy: -22.867 bonds (distance) P-C4' energy: -23.509 flat angles C4'-P-C4' energy: -22.235 flat angles P-C4'-P energy: -13.913 tors. eta vs tors. theta energy: -32.432 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -348.098024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.098024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.361563 (E_RNA) where: Base-Base interactions energy: -238.591 where: short stacking energy: -103.275 Base-Backbone interact. energy: -0.100 local terms energy: -109.670894 where: bonds (distance) C4'-P energy: -20.218 bonds (distance) P-C4' energy: -20.267 flat angles C4'-P-C4' energy: -20.061 flat angles P-C4'-P energy: -18.531 tors. eta vs tors. theta energy: -30.595 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -359.297443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.297443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.045822 (E_RNA) where: Base-Base interactions energy: -251.045 where: short stacking energy: -110.560 Base-Backbone interact. energy: -0.064 local terms energy: -108.936954 where: bonds (distance) C4'-P energy: -16.089 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -19.253 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -29.675 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: 10 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -327.907921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.907921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.282915 (E_RNA) where: Base-Base interactions energy: -240.478 where: short stacking energy: -102.312 Base-Backbone interact. energy: -0.053 local terms energy: -87.751951 where: bonds (distance) C4'-P energy: -19.942 bonds (distance) P-C4' energy: -14.259 flat angles C4'-P-C4' energy: -21.589 flat angles P-C4'-P energy: -5.778 tors. eta vs tors. theta energy: -26.184 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: 1, replica: 1 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -410.576868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.576868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.690919 (E_RNA) where: Base-Base interactions energy: -273.375 where: short stacking energy: -117.539 Base-Backbone interact. energy: -0.019 local terms energy: -137.297720 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -27.303 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -19.858 tors. eta vs tors. theta energy: -36.820 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: 71 Temperature: 0.950000 Total energy: -413.482573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.482573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.730956 (E_RNA) where: Base-Base interactions energy: -288.999 where: short stacking energy: -126.410 Base-Backbone interact. energy: -0.073 local terms energy: -124.658772 where: bonds (distance) C4'-P energy: -20.847 bonds (distance) P-C4' energy: -23.255 flat angles C4'-P-C4' energy: -28.822 flat angles P-C4'-P energy: -13.625 tors. eta vs tors. theta energy: -38.109 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -393.454352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.454352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.107682 (E_RNA) where: Base-Base interactions energy: -270.714 where: short stacking energy: -122.281 Base-Backbone interact. energy: -1.174 local terms energy: -122.219817 where: bonds (distance) C4'-P energy: -22.913 bonds (distance) P-C4' energy: -21.382 flat angles C4'-P-C4' energy: -24.988 flat angles P-C4'-P energy: -14.417 tors. eta vs tors. theta energy: -38.518 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -404.670336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.670336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.829423 (E_RNA) where: Base-Base interactions energy: -273.839 where: short stacking energy: -129.563 Base-Backbone interact. energy: -1.110 local terms energy: -129.880871 where: bonds (distance) C4'-P energy: -17.964 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -27.494 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -41.725 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: 2 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -368.050175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.050175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.132764 (E_RNA) where: Base-Base interactions energy: -242.543 where: short stacking energy: -108.916 Base-Backbone interact. energy: -0.590 local terms energy: -124.999121 where: bonds (distance) C4'-P energy: -27.022 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -28.606 flat angles P-C4'-P energy: -14.836 tors. eta vs tors. theta energy: -34.345 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -372.908577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.908577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.076972 (E_RNA) where: Base-Base interactions energy: -255.069 where: short stacking energy: -112.712 Base-Backbone interact. energy: -0.585 local terms energy: -117.423131 where: bonds (distance) C4'-P energy: -21.011 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -27.271 flat angles P-C4'-P energy: -15.716 tors. eta vs tors. theta energy: -29.815 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -352.441547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.441547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.103256 (E_RNA) where: Base-Base interactions energy: -240.930 where: short stacking energy: -97.700 Base-Backbone interact. energy: -0.149 local terms energy: -112.024410 where: bonds (distance) C4'-P energy: -23.293 bonds (distance) P-C4' energy: -19.738 flat angles C4'-P-C4' energy: -22.044 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -28.849 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -343.739800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.739800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.546083 (E_RNA) where: Base-Base interactions energy: -235.163 where: short stacking energy: -106.316 Base-Backbone interact. energy: -0.098 local terms energy: -109.285640 where: bonds (distance) C4'-P energy: -23.186 bonds (distance) P-C4' energy: -15.356 flat angles C4'-P-C4' energy: -27.926 flat angles P-C4'-P energy: -16.292 tors. eta vs tors. theta energy: -26.525 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -341.254301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.254301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.402645 (E_RNA) where: Base-Base interactions energy: -224.849 where: short stacking energy: -96.633 Base-Backbone interact. energy: -0.659 local terms energy: -115.894156 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -20.479 flat angles C4'-P-C4' energy: -25.284 flat angles P-C4'-P energy: -17.146 tors. eta vs tors. theta energy: -29.900 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -325.305063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.305063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.375050 (E_RNA) where: Base-Base interactions energy: -211.358 where: short stacking energy: -93.463 Base-Backbone interact. energy: -0.078 local terms energy: -113.938946 where: bonds (distance) C4'-P energy: -23.037 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -25.501 flat angles P-C4'-P energy: -11.455 tors. eta vs tors. theta energy: -28.129 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: 1, replica: 9 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -419.368572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.368572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.590774 (E_RNA) where: Base-Base interactions energy: -284.289 where: short stacking energy: -130.910 Base-Backbone interact. energy: -1.216 local terms energy: -134.085898 where: bonds (distance) C4'-P energy: -24.730 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -28.308 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -38.046 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -407.526738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.526738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.574514 (E_RNA) where: Base-Base interactions energy: -282.413 where: short stacking energy: -128.902 Base-Backbone interact. energy: 1.705 local terms energy: -126.866279 where: bonds (distance) C4'-P energy: -22.756 bonds (distance) P-C4' energy: -23.485 flat angles C4'-P-C4' energy: -26.357 flat angles P-C4'-P energy: -17.460 tors. eta vs tors. theta energy: -36.809 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: 5 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -408.697550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.697550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.107681 (E_RNA) where: Base-Base interactions energy: -277.001 where: short stacking energy: -116.240 Base-Backbone interact. energy: 0.786 local terms energy: -132.892778 where: bonds (distance) C4'-P energy: -23.309 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -26.292 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -36.702 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -391.013494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.013494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.444984 (E_RNA) where: Base-Base interactions energy: -264.963 where: short stacking energy: -120.919 Base-Backbone interact. energy: -0.041 local terms energy: -126.441054 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -20.709 flat angles C4'-P-C4' energy: -27.462 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -35.317 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -365.152853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.152853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.495859 (E_RNA) where: Base-Base interactions energy: -258.994 where: short stacking energy: -119.105 Base-Backbone interact. energy: -0.630 local terms energy: -105.872449 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -18.683 flat angles C4'-P-C4' energy: -20.948 flat angles P-C4'-P energy: -19.499 tors. eta vs tors. theta energy: -26.235 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: 72 Temperature: 1.150000 Total energy: -365.198333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.198333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.560141 (E_RNA) where: Base-Base interactions energy: -244.038 where: short stacking energy: -109.960 Base-Backbone interact. energy: -0.042 local terms energy: -121.480279 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -17.642 flat angles C4'-P-C4' energy: -25.437 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -35.503 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -383.157669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.157669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.367121 (E_RNA) where: Base-Base interactions energy: -258.192 where: short stacking energy: -117.165 Base-Backbone interact. energy: 0.353 local terms energy: -125.528193 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -18.148 flat angles C4'-P-C4' energy: -26.826 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -36.547 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: 3 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -371.872838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.872838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.898603 (E_RNA) where: Base-Base interactions energy: -254.807 where: short stacking energy: -114.478 Base-Backbone interact. energy: -0.640 local terms energy: -116.451531 where: bonds (distance) C4'-P energy: -20.052 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -23.897 flat angles P-C4'-P energy: -13.906 tors. eta vs tors. theta energy: -33.783 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: 10 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -331.664492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.664492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.110300 (E_RNA) where: Base-Base interactions energy: -231.051 where: short stacking energy: -105.076 Base-Backbone interact. energy: -1.184 local terms energy: -99.874876 where: bonds (distance) C4'-P energy: -18.468 bonds (distance) P-C4' energy: -15.345 flat angles C4'-P-C4' energy: -22.622 flat angles P-C4'-P energy: -15.531 tors. eta vs tors. theta energy: -27.909 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: 4 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -342.248178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.248178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.942670 (E_RNA) where: Base-Base interactions energy: -228.907 where: short stacking energy: -107.205 Base-Backbone interact. energy: -1.258 local terms energy: -112.777710 where: bonds (distance) C4'-P energy: -15.348 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -23.379 flat angles P-C4'-P energy: -15.774 tors. eta vs tors. theta energy: -31.511 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -413.011606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.011606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.397079 (E_RNA) where: Base-Base interactions energy: -276.704 where: short stacking energy: -124.975 Base-Backbone interact. energy: -0.602 local terms energy: -136.090745 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -27.603 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -38.678 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -407.857305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.857305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.597873 (E_RNA) where: Base-Base interactions energy: -274.751 where: short stacking energy: -125.601 Base-Backbone interact. energy: -0.403 local terms energy: -133.443700 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -27.476 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -38.616 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -403.984714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.984714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.237049 (E_RNA) where: Base-Base interactions energy: -272.185 where: short stacking energy: -129.706 Base-Backbone interact. energy: -0.003 local terms energy: -132.048926 where: bonds (distance) C4'-P energy: -21.197 bonds (distance) P-C4' energy: -24.502 flat angles C4'-P-C4' energy: -27.109 flat angles P-C4'-P energy: -18.178 tors. eta vs tors. theta energy: -41.064 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: 73 Temperature: 1.050000 Total energy: -400.689055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.689055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.833895 (E_RNA) where: Base-Base interactions energy: -270.500 where: short stacking energy: -119.669 Base-Backbone interact. energy: -0.175 local terms energy: -130.158292 where: bonds (distance) C4'-P energy: -21.182 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -26.221 flat angles P-C4'-P energy: -18.297 tors. eta vs tors. theta energy: -36.064 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: 6 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -397.800406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.800406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.286429 (E_RNA) where: Base-Base interactions energy: -272.781 where: short stacking energy: -125.859 Base-Backbone interact. energy: -0.580 local terms energy: -124.924657 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -23.449 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -36.638 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -381.812426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.812426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.382004 (E_RNA) where: Base-Base interactions energy: -260.011 where: short stacking energy: -119.351 Base-Backbone interact. energy: -0.042 local terms energy: -122.328364 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -26.349 flat angles C4'-P-C4' energy: -22.939 flat angles P-C4'-P energy: -13.852 tors. eta vs tors. theta energy: -36.754 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -374.630734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.630734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.224947 (E_RNA) where: Base-Base interactions energy: -256.834 where: short stacking energy: -113.661 Base-Backbone interact. energy: -0.339 local terms energy: -118.052011 where: bonds (distance) C4'-P energy: -25.558 bonds (distance) P-C4' energy: -16.807 flat angles C4'-P-C4' energy: -26.335 flat angles P-C4'-P energy: -18.903 tors. eta vs tors. theta energy: -30.448 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -336.090903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.090903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.422008 (E_RNA) where: Base-Base interactions energy: -236.103 where: short stacking energy: -102.946 Base-Backbone interact. energy: -0.220 local terms energy: -100.099000 where: bonds (distance) C4'-P energy: -20.021 bonds (distance) P-C4' energy: -20.961 flat angles C4'-P-C4' energy: -20.565 flat angles P-C4'-P energy: -10.635 tors. eta vs tors. theta energy: -27.917 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: 3 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -327.269964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.269964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.486176 (E_RNA) where: Base-Base interactions energy: -227.401 where: short stacking energy: -102.483 Base-Backbone interact. energy: -0.022 local terms energy: -100.063586 where: bonds (distance) C4'-P energy: -16.351 bonds (distance) P-C4' energy: -19.694 flat angles C4'-P-C4' energy: -19.822 flat angles P-C4'-P energy: -16.762 tors. eta vs tors. theta energy: -27.434 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: 10, replica: 4 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -341.568905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.568905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.748634 (E_RNA) where: Base-Base interactions energy: -239.366 where: short stacking energy: -99.631 Base-Backbone interact. energy: -0.001 local terms energy: -102.381357 where: bonds (distance) C4'-P energy: -17.836 bonds (distance) P-C4' energy: -21.717 flat angles C4'-P-C4' energy: -20.525 flat angles P-C4'-P energy: -7.403 tors. eta vs tors. theta energy: -34.899 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -415.651990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.651990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.743352 (E_RNA) where: Base-Base interactions energy: -286.711 where: short stacking energy: -126.291 Base-Backbone interact. energy: -0.173 local terms energy: -128.858780 where: bonds (distance) C4'-P energy: -20.937 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -28.619 flat angles P-C4'-P energy: -18.462 tors. eta vs tors. theta energy: -36.011 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: 74 Temperature: 0.950000 Total energy: -404.923233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.923233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.363670 (E_RNA) where: Base-Base interactions energy: -279.105 where: short stacking energy: -124.199 Base-Backbone interact. energy: -0.871 local terms energy: -125.388013 where: bonds (distance) C4'-P energy: -25.409 bonds (distance) P-C4' energy: -23.867 flat angles C4'-P-C4' energy: -27.432 flat angles P-C4'-P energy: -11.228 tors. eta vs tors. theta energy: -37.452 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: 3, replica: 5 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -396.377897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.377897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.535307 (E_RNA) where: Base-Base interactions energy: -268.670 where: short stacking energy: -128.664 Base-Backbone interact. energy: -0.041 local terms energy: -127.824026 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -20.531 flat angles C4'-P-C4' energy: -27.669 flat angles P-C4'-P energy: -14.725 tors. eta vs tors. theta energy: -38.548 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -401.092483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.092483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.397089 (E_RNA) where: Base-Base interactions energy: -276.517 where: short stacking energy: -122.088 Base-Backbone interact. energy: -0.009 local terms energy: -124.870946 where: bonds (distance) C4'-P energy: -24.133 bonds (distance) P-C4' energy: -20.597 flat angles C4'-P-C4' energy: -25.321 flat angles P-C4'-P energy: -16.066 tors. eta vs tors. theta energy: -38.754 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -398.870519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.870519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.128504 (E_RNA) where: Base-Base interactions energy: -268.743 where: short stacking energy: -127.656 Base-Backbone interact. energy: 0.629 local terms energy: -131.013809 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -22.708 flat angles C4'-P-C4' energy: -25.633 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -38.415 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -375.195856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.195856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.414337 (E_RNA) where: Base-Base interactions energy: -256.293 where: short stacking energy: -112.852 Base-Backbone interact. energy: -0.519 local terms energy: -118.602799 where: bonds (distance) C4'-P energy: -16.388 bonds (distance) P-C4' energy: -24.410 flat angles C4'-P-C4' energy: -25.497 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -33.984 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -352.549248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.549248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.487588 (E_RNA) where: Base-Base interactions energy: -245.421 where: short stacking energy: -109.291 Base-Backbone interact. energy: -0.366 local terms energy: -107.700143 where: bonds (distance) C4'-P energy: -21.271 bonds (distance) P-C4' energy: -21.188 flat angles C4'-P-C4' energy: -22.968 flat angles P-C4'-P energy: -14.436 tors. eta vs tors. theta energy: -27.837 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -350.298949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.298949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.459540 (E_RNA) where: Base-Base interactions energy: -238.536 where: short stacking energy: -111.403 Base-Backbone interact. energy: -0.888 local terms energy: -111.035597 where: bonds (distance) C4'-P energy: -18.229 bonds (distance) P-C4' energy: -16.455 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -17.160 tors. eta vs tors. theta energy: -31.765 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: 74 Temperature: 1.300000 Total energy: -334.853936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.853936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.882941 (E_RNA) where: Base-Base interactions energy: -231.639 where: short stacking energy: -106.439 Base-Backbone interact. energy: -0.141 local terms energy: -103.103387 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -12.389 flat angles C4'-P-C4' energy: -25.900 flat angles P-C4'-P energy: -15.448 tors. eta vs tors. theta energy: -28.816 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: 10, replica: 4 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -331.848829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.848829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.180686 (E_RNA) where: Base-Base interactions energy: -221.459 where: short stacking energy: -91.571 Base-Backbone interact. energy: -0.835 local terms energy: -109.886754 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -24.943 flat angles P-C4'-P energy: -13.456 tors. eta vs tors. theta energy: -26.773 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: 1 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -418.902039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.902039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.081136 (E_RNA) where: Base-Base interactions energy: -287.386 where: short stacking energy: -126.696 Base-Backbone interact. energy: -0.004 local terms energy: -131.691547 where: bonds (distance) C4'-P energy: -19.142 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -27.746 flat angles P-C4'-P energy: -16.539 tors. eta vs tors. theta energy: -41.622 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -401.875198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.875198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.661781 (E_RNA) where: Base-Base interactions energy: -284.606 where: short stacking energy: -123.484 Base-Backbone interact. energy: -0.711 local terms energy: -117.345297 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -23.453 flat angles C4'-P-C4' energy: -25.265 flat angles P-C4'-P energy: -13.519 tors. eta vs tors. theta energy: -36.168 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -374.113905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.113905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.289563 (E_RNA) where: Base-Base interactions energy: -254.924 where: short stacking energy: -110.516 Base-Backbone interact. energy: -0.005 local terms energy: -119.360193 where: bonds (distance) C4'-P energy: -18.642 bonds (distance) P-C4' energy: -21.466 flat angles C4'-P-C4' energy: -27.083 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -33.064 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -407.070032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.070032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.161829 (E_RNA) where: Base-Base interactions energy: -275.418 where: short stacking energy: -118.143 Base-Backbone interact. energy: -0.085 local terms energy: -131.658694 where: bonds (distance) C4'-P energy: -23.914 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -24.565 flat angles P-C4'-P energy: -17.473 tors. eta vs tors. theta energy: -39.338 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -372.326426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.326426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.591973 (E_RNA) where: Base-Base interactions energy: -256.406 where: short stacking energy: -115.380 Base-Backbone interact. energy: -0.534 local terms energy: -115.652312 where: bonds (distance) C4'-P energy: -20.742 bonds (distance) P-C4' energy: -19.340 flat angles C4'-P-C4' energy: -22.727 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: -34.856 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -378.831552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.831552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.091612 (E_RNA) where: Base-Base interactions energy: -256.959 where: short stacking energy: -117.556 Base-Backbone interact. energy: -0.398 local terms energy: -121.734878 where: bonds (distance) C4'-P energy: -19.259 bonds (distance) P-C4' energy: -18.916 flat angles C4'-P-C4' energy: -26.593 flat angles P-C4'-P energy: -19.407 tors. eta vs tors. theta energy: -37.561 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: 6 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -359.295259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.295259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.402302 (E_RNA) where: Base-Base interactions energy: -243.366 where: short stacking energy: -108.541 Base-Backbone interact. energy: -1.342 local terms energy: -114.694898 where: bonds (distance) C4'-P energy: -16.166 bonds (distance) P-C4' energy: -20.228 flat angles C4'-P-C4' energy: -28.520 flat angles P-C4'-P energy: -17.483 tors. eta vs tors. theta energy: -32.297 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -348.710949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.710949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.953656 (E_RNA) where: Base-Base interactions energy: -244.403 where: short stacking energy: -91.201 Base-Backbone interact. energy: -0.038 local terms energy: -104.512464 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -17.043 flat angles C4'-P-C4' energy: -26.870 flat angles P-C4'-P energy: -11.734 tors. eta vs tors. theta energy: -25.637 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -338.004595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.004595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.570938 (E_RNA) where: Base-Base interactions energy: -233.236 where: short stacking energy: -102.141 Base-Backbone interact. energy: -0.267 local terms energy: -105.067209 where: bonds (distance) C4'-P energy: -20.336 bonds (distance) P-C4' energy: -17.801 flat angles C4'-P-C4' energy: -18.472 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -30.577 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -327.364346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.364346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.822710 (E_RNA) where: Base-Base interactions energy: -236.129 where: short stacking energy: -97.358 Base-Backbone interact. energy: 1.042 local terms energy: -92.736172 where: bonds (distance) C4'-P energy: -14.434 bonds (distance) P-C4' energy: -15.086 flat angles C4'-P-C4' energy: -25.755 flat angles P-C4'-P energy: -11.920 tors. eta vs tors. theta energy: -25.542 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -414.632701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.632701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.975567 (E_RNA) where: Base-Base interactions energy: -292.559 where: short stacking energy: -123.544 Base-Backbone interact. energy: -0.134 local terms energy: -122.282588 where: bonds (distance) C4'-P energy: -18.421 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -27.960 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -32.008 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -409.666295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.666295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.009932 (E_RNA) where: Base-Base interactions energy: -277.949 where: short stacking energy: -125.478 Base-Backbone interact. energy: -0.166 local terms energy: -131.894154 where: bonds (distance) C4'-P energy: -24.204 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -27.192 flat angles P-C4'-P energy: -17.114 tors. eta vs tors. theta energy: -38.814 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: 3, replica: 7 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -395.238497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.238497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.459774 (E_RNA) where: Base-Base interactions energy: -278.583 where: short stacking energy: -109.091 Base-Backbone interact. energy: -0.108 local terms energy: -116.768597 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -19.806 flat angles C4'-P-C4' energy: -25.018 flat angles P-C4'-P energy: -15.433 tors. eta vs tors. theta energy: -29.728 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: 5 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -390.985568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.985568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.992053 (E_RNA) where: Base-Base interactions energy: -263.923 where: short stacking energy: -123.192 Base-Backbone interact. energy: -0.288 local terms energy: -126.780587 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -25.850 flat angles C4'-P-C4' energy: -21.291 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -36.044 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: 76 Temperature: 1.100000 Total energy: -380.087267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.087267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.388706 (E_RNA) where: Base-Base interactions energy: -251.153 where: short stacking energy: -114.539 Base-Backbone interact. energy: -0.531 local terms energy: -128.704509 where: bonds (distance) C4'-P energy: -24.822 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -27.566 flat angles P-C4'-P energy: -16.840 tors. eta vs tors. theta energy: -32.413 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -366.543528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.543528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.579179 (E_RNA) where: Base-Base interactions energy: -254.129 where: short stacking energy: -109.282 Base-Backbone interact. energy: -0.329 local terms energy: -112.121532 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -19.177 flat angles C4'-P-C4' energy: -24.089 flat angles P-C4'-P energy: -14.561 tors. eta vs tors. theta energy: -29.795 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: 6 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -378.035603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.035603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.502912 (E_RNA) where: Base-Base interactions energy: -258.435 where: short stacking energy: -109.568 Base-Backbone interact. energy: -0.158 local terms energy: -119.909307 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -24.754 flat angles C4'-P-C4' energy: -21.134 flat angles P-C4'-P energy: -17.854 tors. eta vs tors. theta energy: -33.567 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -370.052887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.052887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.106181 (E_RNA) where: Base-Base interactions energy: -259.596 where: short stacking energy: -115.830 Base-Backbone interact. energy: -0.041 local terms energy: -110.468973 where: bonds (distance) C4'-P energy: -22.373 bonds (distance) P-C4' energy: -18.368 flat angles C4'-P-C4' energy: -19.771 flat angles P-C4'-P energy: -12.199 tors. eta vs tors. theta energy: -37.759 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: 76 Temperature: 1.300000 Total energy: -339.736617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.736617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.329491 (E_RNA) where: Base-Base interactions energy: -237.722 where: short stacking energy: -101.825 Base-Backbone interact. energy: 0.406 local terms energy: -103.013435 where: bonds (distance) C4'-P energy: -16.433 bonds (distance) P-C4' energy: -23.002 flat angles C4'-P-C4' energy: -25.724 flat angles P-C4'-P energy: -14.575 tors. eta vs tors. theta energy: -23.279 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -338.442247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.442247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.678104 (E_RNA) where: Base-Base interactions energy: -235.396 where: short stacking energy: -97.720 Base-Backbone interact. energy: -0.187 local terms energy: -103.095230 where: bonds (distance) C4'-P energy: -14.428 bonds (distance) P-C4' energy: -20.234 flat angles C4'-P-C4' energy: -25.807 flat angles P-C4'-P energy: -17.024 tors. eta vs tors. theta energy: -25.602 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: 1 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -413.694775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.694775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.856361 (E_RNA) where: Base-Base interactions energy: -284.666 where: short stacking energy: -136.482 Base-Backbone interact. energy: -0.055 local terms energy: -129.136133 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -26.639 flat angles P-C4'-P energy: -16.309 tors. eta vs tors. theta energy: -36.791 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -407.675262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.675262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.107608 (E_RNA) where: Base-Base interactions energy: -280.238 where: short stacking energy: -123.564 Base-Backbone interact. energy: -0.082 local terms energy: -127.787729 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -22.078 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -35.604 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -401.147116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.147116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.751022 (E_RNA) where: Base-Base interactions energy: -281.455 where: short stacking energy: -130.142 Base-Backbone interact. energy: -0.003 local terms energy: -120.292642 where: bonds (distance) C4'-P energy: -17.706 bonds (distance) P-C4' energy: -24.438 flat angles C4'-P-C4' energy: -24.136 flat angles P-C4'-P energy: -15.747 tors. eta vs tors. theta energy: -38.265 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: 4, replica: 5 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -392.937519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.937519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.149503 (E_RNA) where: Base-Base interactions energy: -267.229 where: short stacking energy: -122.978 Base-Backbone interact. energy: 0.112 local terms energy: -126.031623 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -21.454 flat angles C4'-P-C4' energy: -25.218 flat angles P-C4'-P energy: -19.749 tors. eta vs tors. theta energy: -36.296 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -382.676077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.676077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.020937 (E_RNA) where: Base-Base interactions energy: -266.403 where: short stacking energy: -119.677 Base-Backbone interact. energy: -0.245 local terms energy: -116.373060 where: bonds (distance) C4'-P energy: -21.513 bonds (distance) P-C4' energy: -19.794 flat angles C4'-P-C4' energy: -20.537 flat angles P-C4'-P energy: -17.700 tors. eta vs tors. theta energy: -36.829 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -374.728803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.728803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.098287 (E_RNA) where: Base-Base interactions energy: -255.810 where: short stacking energy: -116.251 Base-Backbone interact. energy: 2.452 local terms energy: -121.740514 where: bonds (distance) C4'-P energy: -19.637 bonds (distance) P-C4' energy: -23.739 flat angles C4'-P-C4' energy: -24.419 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -33.925 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -375.393628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.393628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.405108 (E_RNA) where: Base-Base interactions energy: -254.697 where: short stacking energy: -115.014 Base-Backbone interact. energy: -0.412 local terms energy: -120.295783 where: bonds (distance) C4'-P energy: -22.585 bonds (distance) P-C4' energy: -24.934 flat angles C4'-P-C4' energy: -26.981 flat angles P-C4'-P energy: -15.788 tors. eta vs tors. theta energy: -30.007 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: 8, replica: 3 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -346.709207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.709207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.915284 (E_RNA) where: Base-Base interactions energy: -239.485 where: short stacking energy: -110.748 Base-Backbone interact. energy: -0.033 local terms energy: -107.397316 where: bonds (distance) C4'-P energy: -19.078 bonds (distance) P-C4' energy: -17.298 flat angles C4'-P-C4' energy: -26.187 flat angles P-C4'-P energy: -12.264 tors. eta vs tors. theta energy: -32.570 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: 9, replica: 4 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -338.741071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.741071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.998420 (E_RNA) where: Base-Base interactions energy: -238.343 where: short stacking energy: -102.793 Base-Backbone interact. energy: -0.288 local terms energy: -100.367861 where: bonds (distance) C4'-P energy: -19.880 bonds (distance) P-C4' energy: -20.731 flat angles C4'-P-C4' energy: -17.022 flat angles P-C4'-P energy: -15.514 tors. eta vs tors. theta energy: -27.220 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -324.116307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.116307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.339072 (E_RNA) where: Base-Base interactions energy: -227.911 where: short stacking energy: -96.428 Base-Backbone interact. energy: -0.922 local terms energy: -95.505439 where: bonds (distance) C4'-P energy: -9.866 bonds (distance) P-C4' energy: -22.642 flat angles C4'-P-C4' energy: -19.656 flat angles P-C4'-P energy: -16.262 tors. eta vs tors. theta energy: -27.079 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: 1 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -417.803380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.803380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.925475 (E_RNA) where: Base-Base interactions energy: -282.161 where: short stacking energy: -120.836 Base-Backbone interact. energy: -0.498 local terms energy: -135.266952 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -26.097 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -37.271 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -395.789109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.789109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.350567 (E_RNA) where: Base-Base interactions energy: -270.852 where: short stacking energy: -128.314 Base-Backbone interact. energy: -0.103 local terms energy: -125.395506 where: bonds (distance) C4'-P energy: -18.793 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -27.527 flat angles P-C4'-P energy: -17.486 tors. eta vs tors. theta energy: -35.372 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -394.828199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.828199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.719612 (E_RNA) where: Base-Base interactions energy: -266.215 where: short stacking energy: -116.402 Base-Backbone interact. energy: -0.421 local terms energy: -129.083039 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -25.534 flat angles C4'-P-C4' energy: -26.287 flat angles P-C4'-P energy: -15.076 tors. eta vs tors. theta energy: -35.911 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: 4, replica: 9 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -398.997684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.997684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.508380 (E_RNA) where: Base-Base interactions energy: -269.845 where: short stacking energy: -121.135 Base-Backbone interact. energy: -0.006 local terms energy: -129.657748 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -28.006 flat angles P-C4'-P energy: -17.215 tors. eta vs tors. theta energy: -37.132 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -382.545012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.545012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.596358 (E_RNA) where: Base-Base interactions energy: -268.858 where: short stacking energy: -112.301 Base-Backbone interact. energy: -0.118 local terms energy: -113.619940 where: bonds (distance) C4'-P energy: -16.456 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -23.731 flat angles P-C4'-P energy: -17.349 tors. eta vs tors. theta energy: -32.076 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: 6, replica: 10 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -380.381925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.381925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.653860 (E_RNA) where: Base-Base interactions energy: -265.178 where: short stacking energy: -117.016 Base-Backbone interact. energy: -0.286 local terms energy: -115.190647 where: bonds (distance) C4'-P energy: -22.606 bonds (distance) P-C4' energy: -21.797 flat angles C4'-P-C4' energy: -27.222 flat angles P-C4'-P energy: -10.575 tors. eta vs tors. theta energy: -32.990 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -354.642921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.642921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.698119 (E_RNA) where: Base-Base interactions energy: -241.967 where: short stacking energy: -98.927 Base-Backbone interact. energy: 0.611 local terms energy: -113.342691 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -18.446 flat angles C4'-P-C4' energy: -25.945 flat angles P-C4'-P energy: -14.850 tors. eta vs tors. theta energy: -29.481 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: 6 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -364.598083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.598083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.739599 (E_RNA) where: Base-Base interactions energy: -255.171 where: short stacking energy: -115.314 Base-Backbone interact. energy: -0.166 local terms energy: -109.402036 where: bonds (distance) C4'-P energy: -17.524 bonds (distance) P-C4' energy: -23.559 flat angles C4'-P-C4' energy: -15.375 flat angles P-C4'-P energy: -15.478 tors. eta vs tors. theta energy: -37.466 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: 2 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -328.717372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.717372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.382115 (E_RNA) where: Base-Base interactions energy: -230.840 where: short stacking energy: -95.354 Base-Backbone interact. energy: -0.729 local terms energy: -97.813252 where: bonds (distance) C4'-P energy: -21.698 bonds (distance) P-C4' energy: -21.304 flat angles C4'-P-C4' energy: -17.118 flat angles P-C4'-P energy: -17.887 tors. eta vs tors. theta energy: -19.806 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: 10, replica: 4 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -353.102521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.102521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.315187 (E_RNA) where: Base-Base interactions energy: -245.210 where: short stacking energy: -109.013 Base-Backbone interact. energy: -0.163 local terms energy: -107.942510 where: bonds (distance) C4'-P energy: -18.262 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -25.783 flat angles P-C4'-P energy: -12.184 tors. eta vs tors. theta energy: -29.609 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -421.385213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.385213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.704283 (E_RNA) where: Base-Base interactions energy: -290.101 where: short stacking energy: -133.229 Base-Backbone interact. energy: -0.003 local terms energy: -131.600560 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -27.026 flat angles C4'-P-C4' energy: -24.894 flat angles P-C4'-P energy: -15.955 tors. eta vs tors. theta energy: -39.148 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -417.941002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.941002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.127049 (E_RNA) where: Base-Base interactions energy: -282.402 where: short stacking energy: -132.125 Base-Backbone interact. energy: -0.004 local terms energy: -135.720162 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -21.759 flat angles C4'-P-C4' energy: -27.718 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -38.444 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -407.012624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.012624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.443303 (E_RNA) where: Base-Base interactions energy: -276.644 where: short stacking energy: -123.473 Base-Backbone interact. energy: -0.378 local terms energy: -130.421138 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -27.798 flat angles C4'-P-C4' energy: -19.315 flat angles P-C4'-P energy: -16.870 tors. eta vs tors. theta energy: -39.246 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: 79 Temperature: 1.050000 Total energy: -398.950244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.950244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.583846 (E_RNA) where: Base-Base interactions energy: -268.401 where: short stacking energy: -119.328 Base-Backbone interact. energy: -0.090 local terms energy: -131.092725 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -23.396 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -37.650 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -386.147293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.147293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.325599 (E_RNA) where: Base-Base interactions energy: -260.593 where: short stacking energy: -117.221 Base-Backbone interact. energy: -0.630 local terms energy: -125.102201 where: bonds (distance) C4'-P energy: -27.540 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -23.459 flat angles P-C4'-P energy: -13.972 tors. eta vs tors. theta energy: -32.628 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -374.858821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.858821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.874851 (E_RNA) where: Base-Base interactions energy: -253.342 where: short stacking energy: -113.957 Base-Backbone interact. energy: -0.040 local terms energy: -121.492708 where: bonds (distance) C4'-P energy: -23.412 bonds (distance) P-C4' energy: -21.646 flat angles C4'-P-C4' energy: -25.163 flat angles P-C4'-P energy: -18.646 tors. eta vs tors. theta energy: -32.625 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: 3 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -336.013291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.013291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.440026 (E_RNA) where: Base-Base interactions energy: -233.048 where: short stacking energy: -87.574 Base-Backbone interact. energy: -0.867 local terms energy: -102.525176 where: bonds (distance) C4'-P energy: -19.230 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -24.187 flat angles P-C4'-P energy: -14.151 tors. eta vs tors. theta energy: -18.798 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -346.727544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.727544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.997537 (E_RNA) where: Base-Base interactions energy: -232.337 where: short stacking energy: -95.964 Base-Backbone interact. energy: -1.078 local terms energy: -113.582247 where: bonds (distance) C4'-P energy: -20.134 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -20.777 flat angles P-C4'-P energy: -19.798 tors. eta vs tors. theta energy: -27.427 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: 79 Temperature: 1.300000 Total energy: -344.340253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.340253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.743508 (E_RNA) where: Base-Base interactions energy: -236.540 where: short stacking energy: -112.831 Base-Backbone interact. energy: -0.752 local terms energy: -107.450881 where: bonds (distance) C4'-P energy: -23.492 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -20.989 flat angles P-C4'-P energy: -13.400 tors. eta vs tors. theta energy: -25.491 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: 10, replica: 4 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -350.509210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.509210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.789966 (E_RNA) where: Base-Base interactions energy: -244.852 where: short stacking energy: -106.592 Base-Backbone interact. energy: -0.704 local terms energy: -105.233972 where: bonds (distance) C4'-P energy: -12.043 bonds (distance) P-C4' energy: -24.785 flat angles C4'-P-C4' energy: -23.729 flat angles P-C4'-P energy: -14.125 tors. eta vs tors. theta energy: -30.553 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: 1, replica: 5 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -421.827056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.827056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.226456 (E_RNA) where: Base-Base interactions energy: -292.674 where: short stacking energy: -132.725 Base-Backbone interact. energy: -0.013 local terms energy: -129.538684 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -19.739 flat angles C4'-P-C4' energy: -27.180 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -37.972 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -406.475956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.475956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.671899 (E_RNA) where: Base-Base interactions energy: -287.031 where: short stacking energy: -125.340 Base-Backbone interact. energy: -0.003 local terms energy: -119.638145 where: bonds (distance) C4'-P energy: -22.581 bonds (distance) P-C4' energy: -21.131 flat angles C4'-P-C4' energy: -21.882 flat angles P-C4'-P energy: -18.178 tors. eta vs tors. theta energy: -35.867 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -404.131392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.131392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.219024 (E_RNA) where: Base-Base interactions energy: -279.071 where: short stacking energy: -121.485 Base-Backbone interact. energy: -0.522 local terms energy: -124.625937 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -25.607 flat angles P-C4'-P energy: -17.100 tors. eta vs tors. theta energy: -35.689 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: 80 Temperature: 1.050000 Total energy: -390.022010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.022010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.384388 (E_RNA) where: Base-Base interactions energy: -276.992 where: short stacking energy: -117.880 Base-Backbone interact. energy: -0.253 local terms energy: -113.139093 where: bonds (distance) C4'-P energy: -13.060 bonds (distance) P-C4' energy: -23.685 flat angles C4'-P-C4' energy: -24.212 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -33.868 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -401.082833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.082833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.342592 (E_RNA) where: Base-Base interactions energy: -273.173 where: short stacking energy: -131.361 Base-Backbone interact. energy: -0.177 local terms energy: -127.993062 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -21.304 flat angles C4'-P-C4' energy: -27.364 flat angles P-C4'-P energy: -18.389 tors. eta vs tors. theta energy: -38.622 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -371.214228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.214228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.421114 (E_RNA) where: Base-Base interactions energy: -258.912 where: short stacking energy: -117.749 Base-Backbone interact. energy: -1.334 local terms energy: -111.175701 where: bonds (distance) C4'-P energy: -14.803 bonds (distance) P-C4' energy: -19.956 flat angles C4'-P-C4' energy: -26.355 flat angles P-C4'-P energy: -15.290 tors. eta vs tors. theta energy: -34.771 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: 2 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -369.701805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.701805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.956577 (E_RNA) where: Base-Base interactions energy: -254.636 where: short stacking energy: -116.672 Base-Backbone interact. energy: -0.566 local terms energy: -114.753796 where: bonds (distance) C4'-P energy: -16.848 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -23.681 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -36.101 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -356.130915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.130915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.479891 (E_RNA) where: Base-Base interactions energy: -239.493 where: short stacking energy: -113.238 Base-Backbone interact. energy: 0.350 local terms energy: -117.336311 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -19.078 flat angles C4'-P-C4' energy: -24.766 flat angles P-C4'-P energy: -19.004 tors. eta vs tors. theta energy: -33.926 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: 80 Temperature: 1.300000 Total energy: -376.566515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.566515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.785858 (E_RNA) where: Base-Base interactions energy: -253.689 where: short stacking energy: -119.653 Base-Backbone interact. energy: -0.758 local terms energy: -122.338945 where: bonds (distance) C4'-P energy: -17.024 bonds (distance) P-C4' energy: -21.627 flat angles C4'-P-C4' energy: -28.444 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -37.144 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: 4 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -332.586100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.586100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.913720 (E_RNA) where: Base-Base interactions energy: -241.075 where: short stacking energy: -103.740 Base-Backbone interact. energy: -0.666 local terms energy: -91.172490 where: bonds (distance) C4'-P energy: -12.734 bonds (distance) P-C4' energy: -17.145 flat angles C4'-P-C4' energy: -23.284 flat angles P-C4'-P energy: -9.957 tors. eta vs tors. theta energy: -28.053 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -420.325300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.325300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.587241 (E_RNA) where: Base-Base interactions energy: -293.155 where: short stacking energy: -132.133 Base-Backbone interact. energy: -0.058 local terms energy: -127.374498 where: bonds (distance) C4'-P energy: -17.127 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -27.559 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -34.600 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: 81 Temperature: 0.950000 Total energy: -416.409793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.409793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.485833 (E_RNA) where: Base-Base interactions energy: -286.039 where: short stacking energy: -128.417 Base-Backbone interact. energy: -0.009 local terms energy: -130.438241 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -23.988 flat angles P-C4'-P energy: -18.360 tors. eta vs tors. theta energy: -39.971 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: 9 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -410.905353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.905353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.919215 (E_RNA) where: Base-Base interactions energy: -281.676 where: short stacking energy: -126.875 Base-Backbone interact. energy: -0.008 local terms energy: -129.236055 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -18.944 flat angles C4'-P-C4' energy: -26.971 flat angles P-C4'-P energy: -17.548 tors. eta vs tors. theta energy: -40.204 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -400.805225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.805225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.986373 (E_RNA) where: Base-Base interactions energy: -270.382 where: short stacking energy: -122.388 Base-Backbone interact. energy: -0.538 local terms energy: -130.066472 where: bonds (distance) C4'-P energy: -23.570 bonds (distance) P-C4' energy: -24.327 flat angles C4'-P-C4' energy: -27.803 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -33.859 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -386.125152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.125152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.416116 (E_RNA) where: Base-Base interactions energy: -264.127 where: short stacking energy: -124.102 Base-Backbone interact. energy: -0.004 local terms energy: -122.285611 where: bonds (distance) C4'-P energy: -21.210 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -19.981 flat angles P-C4'-P energy: -18.638 tors. eta vs tors. theta energy: -37.055 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -383.531354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.531354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.733783 (E_RNA) where: Base-Base interactions energy: -259.477 where: short stacking energy: -120.153 Base-Backbone interact. energy: -0.204 local terms energy: -124.052712 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -23.994 flat angles C4'-P-C4' energy: -23.487 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: -35.716 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -348.780993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.780993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.345703 (E_RNA) where: Base-Base interactions energy: -233.385 where: short stacking energy: -107.437 Base-Backbone interact. energy: -0.055 local terms energy: -116.905990 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -25.418 flat angles C4'-P-C4' energy: -22.517 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -27.240 Dist. restrs. and SS energy: 1.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -346.700796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.700796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.866527 (E_RNA) where: Base-Base interactions energy: -241.364 where: short stacking energy: -111.919 Base-Backbone interact. energy: -0.039 local terms energy: -105.464057 where: bonds (distance) C4'-P energy: -21.193 bonds (distance) P-C4' energy: -14.831 flat angles C4'-P-C4' energy: -23.233 flat angles P-C4'-P energy: -14.864 tors. eta vs tors. theta energy: -31.344 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: 3 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -340.587726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.587726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.027670 (E_RNA) where: Base-Base interactions energy: -233.379 where: short stacking energy: -108.028 Base-Backbone interact. energy: -1.001 local terms energy: -106.648148 where: bonds (distance) C4'-P energy: -21.298 bonds (distance) P-C4' energy: -21.969 flat angles C4'-P-C4' energy: -21.931 flat angles P-C4'-P energy: -13.103 tors. eta vs tors. theta energy: -28.349 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: 10, replica: 4 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -323.513935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.513935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.757249 (E_RNA) where: Base-Base interactions energy: -217.921 where: short stacking energy: -93.533 Base-Backbone interact. energy: -1.746 local terms energy: -104.089938 where: bonds (distance) C4'-P energy: -21.222 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -21.984 flat angles P-C4'-P energy: -12.078 tors. eta vs tors. theta energy: -25.992 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -417.876842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.876842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.215246 (E_RNA) where: Base-Base interactions energy: -290.774 where: short stacking energy: -130.224 Base-Backbone interact. energy: -0.213 local terms energy: -127.227698 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -21.078 flat angles C4'-P-C4' energy: -23.701 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -36.956 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -415.260010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.260010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.351939 (E_RNA) where: Base-Base interactions energy: -286.903 where: short stacking energy: -128.113 Base-Backbone interact. energy: -0.008 local terms energy: -128.441496 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -21.553 flat angles C4'-P-C4' energy: -27.385 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -35.056 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: 9 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -405.946690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.946690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.277273 (E_RNA) where: Base-Base interactions energy: -275.567 where: short stacking energy: -125.445 Base-Backbone interact. energy: -0.404 local terms energy: -130.306163 where: bonds (distance) C4'-P energy: -22.540 bonds (distance) P-C4' energy: -23.893 flat angles C4'-P-C4' energy: -27.540 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -36.718 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -402.279683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.279683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.684137 (E_RNA) where: Base-Base interactions energy: -275.681 where: short stacking energy: -122.532 Base-Backbone interact. energy: -1.055 local terms energy: -126.948151 where: bonds (distance) C4'-P energy: -26.402 bonds (distance) P-C4' energy: -22.715 flat angles C4'-P-C4' energy: -25.664 flat angles P-C4'-P energy: -15.220 tors. eta vs tors. theta energy: -36.948 Dist. restrs. and SS energy: 1.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -372.210877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.210877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.547532 (E_RNA) where: Base-Base interactions energy: -257.998 where: short stacking energy: -114.222 Base-Backbone interact. energy: -0.007 local terms energy: -114.542278 where: bonds (distance) C4'-P energy: -19.604 bonds (distance) P-C4' energy: -16.967 flat angles C4'-P-C4' energy: -27.155 flat angles P-C4'-P energy: -11.653 tors. eta vs tors. theta energy: -39.164 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -360.696082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.696082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.823846 (E_RNA) where: Base-Base interactions energy: -247.862 where: short stacking energy: -108.351 Base-Backbone interact. energy: -0.172 local terms energy: -112.789913 where: bonds (distance) C4'-P energy: -21.142 bonds (distance) P-C4' energy: -19.673 flat angles C4'-P-C4' energy: -21.497 flat angles P-C4'-P energy: -17.707 tors. eta vs tors. theta energy: -32.771 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: 6 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -371.275267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.275267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.441865 (E_RNA) where: Base-Base interactions energy: -252.133 where: short stacking energy: -108.123 Base-Backbone interact. energy: -0.017 local terms energy: -119.291345 where: bonds (distance) C4'-P energy: -20.613 bonds (distance) P-C4' energy: -22.548 flat angles C4'-P-C4' energy: -27.439 flat angles P-C4'-P energy: -16.859 tors. eta vs tors. theta energy: -31.831 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: 2 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -338.079187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.079187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.317459 (E_RNA) where: Base-Base interactions energy: -235.902 where: short stacking energy: -102.973 Base-Backbone interact. energy: -0.176 local terms energy: -102.238807 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -9.323 flat angles C4'-P-C4' energy: -20.209 flat angles P-C4'-P energy: -16.353 tors. eta vs tors. theta energy: -31.951 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: 3 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -337.699198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.699198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.227685 (E_RNA) where: Base-Base interactions energy: -238.904 where: short stacking energy: -102.219 Base-Backbone interact. energy: -0.329 local terms energy: -98.995214 where: bonds (distance) C4'-P energy: -12.187 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -19.419 flat angles P-C4'-P energy: -15.251 tors. eta vs tors. theta energy: -29.013 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: 4 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -334.647209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.647209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.279882 (E_RNA) where: Base-Base interactions energy: -228.036 where: short stacking energy: -100.010 Base-Backbone interact. energy: -1.114 local terms energy: -106.129746 where: bonds (distance) C4'-P energy: -20.139 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -19.750 flat angles P-C4'-P energy: -12.984 tors. eta vs tors. theta energy: -29.305 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: 1 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -412.873164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.873164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.922251 (E_RNA) where: Base-Base interactions energy: -276.490 where: short stacking energy: -128.974 Base-Backbone interact. energy: -0.803 local terms energy: -135.629071 where: bonds (distance) C4'-P energy: -26.108 bonds (distance) P-C4' energy: -20.256 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -38.257 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: 5 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -424.280385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.280385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.509688 (E_RNA) where: Base-Base interactions energy: -292.573 where: short stacking energy: -128.014 Base-Backbone interact. energy: -0.306 local terms energy: -131.630783 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -19.235 flat angles C4'-P-C4' energy: -28.440 flat angles P-C4'-P energy: -19.428 tors. eta vs tors. theta energy: -39.940 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: 9 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -399.921684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.921684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.058225 (E_RNA) where: Base-Base interactions energy: -267.548 where: short stacking energy: -128.111 Base-Backbone interact. energy: -1.149 local terms energy: -131.361221 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -27.053 flat angles P-C4'-P energy: -18.911 tors. eta vs tors. theta energy: -36.721 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: 83 Temperature: 1.050000 Total energy: -404.194323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.194323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.278805 (E_RNA) where: Base-Base interactions energy: -275.287 where: short stacking energy: -123.358 Base-Backbone interact. energy: -0.017 local terms energy: -128.974714 where: bonds (distance) C4'-P energy: -22.229 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -26.974 flat angles P-C4'-P energy: -15.336 tors. eta vs tors. theta energy: -38.922 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: 10 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -392.210540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.210540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.408856 (E_RNA) where: Base-Base interactions energy: -266.991 where: short stacking energy: -128.580 Base-Backbone interact. energy: -0.001 local terms energy: -125.416879 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -21.075 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -13.400 tors. eta vs tors. theta energy: -39.162 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -371.388097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.388097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.974920 (E_RNA) where: Base-Base interactions energy: -262.480 where: short stacking energy: -113.563 Base-Backbone interact. energy: -0.192 local terms energy: -110.302810 where: bonds (distance) C4'-P energy: -18.269 bonds (distance) P-C4' energy: -17.634 flat angles C4'-P-C4' energy: -27.514 flat angles P-C4'-P energy: -14.939 tors. eta vs tors. theta energy: -31.946 Dist. restrs. and SS energy: 1.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -362.688263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.688263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.821776 (E_RNA) where: Base-Base interactions energy: -251.449 where: short stacking energy: -110.337 Base-Backbone interact. energy: -0.093 local terms energy: -111.280231 where: bonds (distance) C4'-P energy: -14.156 bonds (distance) P-C4' energy: -21.402 flat angles C4'-P-C4' energy: -26.086 flat angles P-C4'-P energy: -13.996 tors. eta vs tors. theta energy: -35.640 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: 3 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -341.184979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.184979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.545753 (E_RNA) where: Base-Base interactions energy: -241.463 where: short stacking energy: -106.584 Base-Backbone interact. energy: -0.462 local terms energy: -99.621648 where: bonds (distance) C4'-P energy: -18.520 bonds (distance) P-C4' energy: -19.204 flat angles C4'-P-C4' energy: -24.213 flat angles P-C4'-P energy: -9.440 tors. eta vs tors. theta energy: -28.246 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: 2 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -351.495360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.495360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.900789 (E_RNA) where: Base-Base interactions energy: -242.754 where: short stacking energy: -112.905 Base-Backbone interact. energy: 0.180 local terms energy: -109.326538 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -16.787 flat angles C4'-P-C4' energy: -23.389 flat angles P-C4'-P energy: -14.804 tors. eta vs tors. theta energy: -34.016 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: 10, replica: 4 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -331.692958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.692958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.099120 (E_RNA) where: Base-Base interactions energy: -227.413 where: short stacking energy: -92.511 Base-Backbone interact. energy: -0.059 local terms energy: -104.627401 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -18.066 flat angles C4'-P-C4' energy: -22.883 flat angles P-C4'-P energy: -15.217 tors. eta vs tors. theta energy: -25.708 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: 1, replica: 5 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -416.184913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.184913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.452229 (E_RNA) where: Base-Base interactions energy: -285.788 where: short stacking energy: -128.643 Base-Backbone interact. energy: -0.041 local terms energy: -130.622456 where: bonds (distance) C4'-P energy: -25.861 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -27.430 flat angles P-C4'-P energy: -16.169 tors. eta vs tors. theta energy: -36.201 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -404.661802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.661802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.025737 (E_RNA) where: Base-Base interactions energy: -268.752 where: short stacking energy: -129.171 Base-Backbone interact. energy: -0.004 local terms energy: -137.269997 where: bonds (distance) C4'-P energy: -24.991 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -27.002 flat angles P-C4'-P energy: -17.607 tors. eta vs tors. theta energy: -41.146 Dist. restrs. and SS energy: 1.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -404.212844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.212844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.522577 (E_RNA) where: Base-Base interactions energy: -275.797 where: short stacking energy: -116.536 Base-Backbone interact. energy: -0.088 local terms energy: -128.638006 where: bonds (distance) C4'-P energy: -23.467 bonds (distance) P-C4' energy: -23.944 flat angles C4'-P-C4' energy: -24.751 flat angles P-C4'-P energy: -17.303 tors. eta vs tors. theta energy: -39.173 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -377.540153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.540153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.846443 (E_RNA) where: Base-Base interactions energy: -258.484 where: short stacking energy: -116.719 Base-Backbone interact. energy: -1.078 local terms energy: -118.284083 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -24.447 flat angles P-C4'-P energy: -15.104 tors. eta vs tors. theta energy: -32.793 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -377.444239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.444239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.739611 (E_RNA) where: Base-Base interactions energy: -253.306 where: short stacking energy: -114.704 Base-Backbone interact. energy: -0.211 local terms energy: -124.222666 where: bonds (distance) C4'-P energy: -24.394 bonds (distance) P-C4' energy: -21.663 flat angles C4'-P-C4' energy: -25.188 flat angles P-C4'-P energy: -17.989 tors. eta vs tors. theta energy: -34.989 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -381.852414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.852414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.722477 (E_RNA) where: Base-Base interactions energy: -256.962 where: short stacking energy: -112.526 Base-Backbone interact. energy: -0.353 local terms energy: -125.407149 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -22.548 flat angles C4'-P-C4' energy: -26.629 flat angles P-C4'-P energy: -15.962 tors. eta vs tors. theta energy: -37.259 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -351.271973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.271973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.397355 (E_RNA) where: Base-Base interactions energy: -245.830 where: short stacking energy: -102.481 Base-Backbone interact. energy: -1.204 local terms energy: -106.363192 where: bonds (distance) C4'-P energy: -19.184 bonds (distance) P-C4' energy: -16.779 flat angles C4'-P-C4' energy: -23.966 flat angles P-C4'-P energy: -14.140 tors. eta vs tors. theta energy: -32.294 Dist. restrs. and SS energy: 2.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -351.373421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.373421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.906470 (E_RNA) where: Base-Base interactions energy: -249.201 where: short stacking energy: -115.947 Base-Backbone interact. energy: -0.093 local terms energy: -102.612350 where: bonds (distance) C4'-P energy: -15.270 bonds (distance) P-C4' energy: -19.437 flat angles C4'-P-C4' energy: -20.640 flat angles P-C4'-P energy: -17.003 tors. eta vs tors. theta energy: -30.262 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -349.164906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.164906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.432976 (E_RNA) where: Base-Base interactions energy: -230.235 where: short stacking energy: -105.488 Base-Backbone interact. energy: -0.019 local terms energy: -119.179901 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -22.249 flat angles C4'-P-C4' energy: -23.553 flat angles P-C4'-P energy: -14.260 tors. eta vs tors. theta energy: -31.463 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: 4 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -322.977321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.977321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.765150 (E_RNA) where: Base-Base interactions energy: -219.084 where: short stacking energy: -91.488 Base-Backbone interact. energy: -0.592 local terms energy: -105.089679 where: bonds (distance) C4'-P energy: -18.749 bonds (distance) P-C4' energy: -14.564 flat angles C4'-P-C4' energy: -21.617 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -29.361 Dist. restrs. and SS energy: 1.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -418.297509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.297509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.705350 (E_RNA) where: Base-Base interactions energy: -281.158 where: short stacking energy: -135.509 Base-Backbone interact. energy: -1.098 local terms energy: -136.449452 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -23.553 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -40.236 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -415.956267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.956267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.989261 (E_RNA) where: Base-Base interactions energy: -291.643 where: short stacking energy: -134.884 Base-Backbone interact. energy: -0.615 local terms energy: -123.731582 where: bonds (distance) C4'-P energy: -18.014 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -24.119 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -38.190 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: 85 Temperature: 1.000000 Total energy: -406.804411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.804411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.065102 (E_RNA) where: Base-Base interactions energy: -284.118 where: short stacking energy: -123.026 Base-Backbone interact. energy: -0.240 local terms energy: -122.707227 where: bonds (distance) C4'-P energy: -17.737 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -26.200 flat angles P-C4'-P energy: -16.080 tors. eta vs tors. theta energy: -36.450 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -391.617747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.617747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.768970 (E_RNA) where: Base-Base interactions energy: -271.590 where: short stacking energy: -118.312 Base-Backbone interact. energy: -0.196 local terms energy: -119.982539 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -23.379 flat angles C4'-P-C4' energy: -21.761 flat angles P-C4'-P energy: -15.507 tors. eta vs tors. theta energy: -36.475 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -384.800610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.800610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.105241 (E_RNA) where: Base-Base interactions energy: -269.646 where: short stacking energy: -112.714 Base-Backbone interact. energy: -0.280 local terms energy: -115.179235 where: bonds (distance) C4'-P energy: -20.406 bonds (distance) P-C4' energy: -21.617 flat angles C4'-P-C4' energy: -21.772 flat angles P-C4'-P energy: -16.455 tors. eta vs tors. theta energy: -34.929 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: 8 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -365.275628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.275628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.339746 (E_RNA) where: Base-Base interactions energy: -258.059 where: short stacking energy: -109.827 Base-Backbone interact. energy: -0.278 local terms energy: -107.002919 where: bonds (distance) C4'-P energy: -21.740 bonds (distance) P-C4' energy: -20.529 flat angles C4'-P-C4' energy: -19.076 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -28.607 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: 6 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -372.297412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.297412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.715465 (E_RNA) where: Base-Base interactions energy: -264.756 where: short stacking energy: -115.629 Base-Backbone interact. energy: -0.062 local terms energy: -107.897287 where: bonds (distance) C4'-P energy: -21.521 bonds (distance) P-C4' energy: -13.850 flat angles C4'-P-C4' energy: -25.419 flat angles P-C4'-P energy: -13.171 tors. eta vs tors. theta energy: -33.936 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: 2 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -336.511800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.511800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.940209 (E_RNA) where: Base-Base interactions energy: -237.827 where: short stacking energy: -104.903 Base-Backbone interact. energy: -0.745 local terms energy: -98.368903 where: bonds (distance) C4'-P energy: -18.565 bonds (distance) P-C4' energy: -19.616 flat angles C4'-P-C4' energy: -22.937 flat angles P-C4'-P energy: -12.114 tors. eta vs tors. theta energy: -25.137 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: 3 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -338.426901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.426901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.531367 (E_RNA) where: Base-Base interactions energy: -229.355 where: short stacking energy: -95.346 Base-Backbone interact. energy: -0.123 local terms energy: -109.053230 where: bonds (distance) C4'-P energy: -15.744 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -28.174 flat angles P-C4'-P energy: -15.640 tors. eta vs tors. theta energy: -27.753 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -348.014809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.014809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.284888 (E_RNA) where: Base-Base interactions energy: -243.506 where: short stacking energy: -108.503 Base-Backbone interact. energy: -0.007 local terms energy: -104.771459 where: bonds (distance) C4'-P energy: -10.627 bonds (distance) P-C4' energy: -22.689 flat angles C4'-P-C4' energy: -23.013 flat angles P-C4'-P energy: -14.700 tors. eta vs tors. theta energy: -33.742 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: 7 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -417.433719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.433719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.538069 (E_RNA) where: Base-Base interactions energy: -295.198 where: short stacking energy: -139.334 Base-Backbone interact. energy: -0.096 local terms energy: -122.243656 where: bonds (distance) C4'-P energy: -14.922 bonds (distance) P-C4' energy: -22.509 flat angles C4'-P-C4' energy: -28.296 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -37.911 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: 5 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -413.755124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.755124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.885588 (E_RNA) where: Base-Base interactions energy: -279.651 where: short stacking energy: -122.610 Base-Backbone interact. energy: -0.233 local terms energy: -134.001841 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -24.454 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: -38.263 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: 1 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -410.621449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.621449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.851068 (E_RNA) where: Base-Base interactions energy: -280.403 where: short stacking energy: -127.462 Base-Backbone interact. energy: -1.084 local terms energy: -129.364227 where: bonds (distance) C4'-P energy: -23.052 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -23.454 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -38.920 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: 10 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -400.012905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.012905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.161850 (E_RNA) where: Base-Base interactions energy: -269.899 where: short stacking energy: -117.256 Base-Backbone interact. energy: 1.017 local terms energy: -131.280419 where: bonds (distance) C4'-P energy: -26.137 bonds (distance) P-C4' energy: -20.568 flat angles C4'-P-C4' energy: -26.706 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -36.355 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -388.388843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.388843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.751366 (E_RNA) where: Base-Base interactions energy: -267.996 where: short stacking energy: -123.495 Base-Backbone interact. energy: -0.651 local terms energy: -120.104108 where: bonds (distance) C4'-P energy: -16.104 bonds (distance) P-C4' energy: -26.998 flat angles C4'-P-C4' energy: -21.885 flat angles P-C4'-P energy: -15.635 tors. eta vs tors. theta energy: -39.482 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -364.089054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.089054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.170370 (E_RNA) where: Base-Base interactions energy: -243.434 where: short stacking energy: -100.108 Base-Backbone interact. energy: -0.143 local terms energy: -120.593249 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -25.523 flat angles C4'-P-C4' energy: -22.922 flat angles P-C4'-P energy: -16.634 tors. eta vs tors. theta energy: -31.636 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: 6 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -375.477263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.477263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.771480 (E_RNA) where: Base-Base interactions energy: -264.844 where: short stacking energy: -121.644 Base-Backbone interact. energy: -0.005 local terms energy: -110.922248 where: bonds (distance) C4'-P energy: -14.607 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -26.500 flat angles P-C4'-P energy: -11.556 tors. eta vs tors. theta energy: -34.995 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -366.706278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.706278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.803842 (E_RNA) where: Base-Base interactions energy: -262.109 where: short stacking energy: -111.175 Base-Backbone interact. energy: -0.103 local terms energy: -104.591525 where: bonds (distance) C4'-P energy: -19.214 bonds (distance) P-C4' energy: -16.847 flat angles C4'-P-C4' energy: -24.444 flat angles P-C4'-P energy: -16.482 tors. eta vs tors. theta energy: -27.605 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: 9, replica: 3 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -349.709678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.709678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.584944 (E_RNA) where: Base-Base interactions energy: -236.525 where: short stacking energy: -106.290 Base-Backbone interact. energy: -0.123 local terms energy: -113.937004 where: bonds (distance) C4'-P energy: -17.578 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -26.051 flat angles P-C4'-P energy: -13.585 tors. eta vs tors. theta energy: -29.474 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -332.286336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.286336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.443702 (E_RNA) where: Base-Base interactions energy: -227.807 where: short stacking energy: -102.672 Base-Backbone interact. energy: -0.276 local terms energy: -104.361158 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -15.266 flat angles C4'-P-C4' energy: -20.423 flat angles P-C4'-P energy: -14.682 tors. eta vs tors. theta energy: -32.288 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: 7 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -417.840282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.840282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.129452 (E_RNA) where: Base-Base interactions energy: -286.776 where: short stacking energy: -125.828 Base-Backbone interact. energy: -0.543 local terms energy: -130.810673 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -27.625 flat angles C4'-P-C4' energy: -26.247 flat angles P-C4'-P energy: -14.565 tors. eta vs tors. theta energy: -38.636 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -407.458509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.458509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.540410 (E_RNA) where: Base-Base interactions energy: -278.746 where: short stacking energy: -124.875 Base-Backbone interact. energy: -0.064 local terms energy: -128.730574 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -22.728 flat angles C4'-P-C4' energy: -25.063 flat angles P-C4'-P energy: -17.502 tors. eta vs tors. theta energy: -39.500 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: 5 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -394.049441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.049441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.233790 (E_RNA) where: Base-Base interactions energy: -270.141 where: short stacking energy: -118.642 Base-Backbone interact. energy: -1.672 local terms energy: -122.421194 where: bonds (distance) C4'-P energy: -23.355 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -25.921 flat angles P-C4'-P energy: -15.601 tors. eta vs tors. theta energy: -30.044 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -403.900866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.900866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.014521 (E_RNA) where: Base-Base interactions energy: -275.682 where: short stacking energy: -120.604 Base-Backbone interact. energy: -0.000 local terms energy: -128.332100 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -23.121 flat angles C4'-P-C4' energy: -24.949 flat angles P-C4'-P energy: -13.495 tors. eta vs tors. theta energy: -38.367 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -364.148149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.148149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.269468 (E_RNA) where: Base-Base interactions energy: -261.289 where: short stacking energy: -108.086 Base-Backbone interact. energy: -0.149 local terms energy: -102.831020 where: bonds (distance) C4'-P energy: -15.993 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -18.317 flat angles P-C4'-P energy: -16.217 tors. eta vs tors. theta energy: -28.271 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: 9 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -377.992233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.992233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.133653 (E_RNA) where: Base-Base interactions energy: -272.110 where: short stacking energy: -120.679 Base-Backbone interact. energy: -0.005 local terms energy: -106.018250 where: bonds (distance) C4'-P energy: -25.842 bonds (distance) P-C4' energy: -5.811 flat angles C4'-P-C4' energy: -23.825 flat angles P-C4'-P energy: -13.957 tors. eta vs tors. theta energy: -36.583 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: 6 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -352.253896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.253896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.303429 (E_RNA) where: Base-Base interactions energy: -243.376 where: short stacking energy: -109.924 Base-Backbone interact. energy: -0.726 local terms energy: -108.201665 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -16.335 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -26.459 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: 3 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -345.685290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.685290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.998105 (E_RNA) where: Base-Base interactions energy: -246.085 where: short stacking energy: -97.724 Base-Backbone interact. energy: -0.340 local terms energy: -99.573134 where: bonds (distance) C4'-P energy: -18.766 bonds (distance) P-C4' energy: -21.719 flat angles C4'-P-C4' energy: -23.041 flat angles P-C4'-P energy: -10.108 tors. eta vs tors. theta energy: -25.939 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -352.513138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.513138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.816952 (E_RNA) where: Base-Base interactions energy: -236.182 where: short stacking energy: -96.121 Base-Backbone interact. energy: -0.011 local terms energy: -116.623441 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -21.204 flat angles C4'-P-C4' energy: -26.745 flat angles P-C4'-P energy: -16.468 tors. eta vs tors. theta energy: -30.310 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -328.836399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.836399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.034260 (E_RNA) where: Base-Base interactions energy: -230.082 where: short stacking energy: -96.409 Base-Backbone interact. energy: -0.783 local terms energy: -98.169372 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -19.607 flat angles C4'-P-C4' energy: -20.705 flat angles P-C4'-P energy: -14.885 tors. eta vs tors. theta energy: -20.890 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: 1 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -407.369143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.369143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.671987 (E_RNA) where: Base-Base interactions energy: -272.946 where: short stacking energy: -129.049 Base-Backbone interact. energy: -1.415 local terms energy: -133.311446 where: bonds (distance) C4'-P energy: -20.882 bonds (distance) P-C4' energy: -26.484 flat angles C4'-P-C4' energy: -26.511 flat angles P-C4'-P energy: -17.642 tors. eta vs tors. theta energy: -41.793 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -408.630007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.630007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.749885 (E_RNA) where: Base-Base interactions energy: -288.167 where: short stacking energy: -127.405 Base-Backbone interact. energy: -0.159 local terms energy: -120.423784 where: bonds (distance) C4'-P energy: -16.767 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -24.032 flat angles P-C4'-P energy: -17.274 tors. eta vs tors. theta energy: -39.414 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: 5 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -401.887921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.887921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.952598 (E_RNA) where: Base-Base interactions energy: -271.939 where: short stacking energy: -119.365 Base-Backbone interact. energy: -1.553 local terms energy: -128.461450 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -27.257 flat angles P-C4'-P energy: -16.568 tors. eta vs tors. theta energy: -32.495 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: 4, replica: 8 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -381.005339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.005339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.284679 (E_RNA) where: Base-Base interactions energy: -265.471 where: short stacking energy: -121.137 Base-Backbone interact. energy: -0.118 local terms energy: -115.695576 where: bonds (distance) C4'-P energy: -16.540 bonds (distance) P-C4' energy: -20.201 flat angles C4'-P-C4' energy: -23.437 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -32.393 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: 9 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -387.106867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.106867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.548163 (E_RNA) where: Base-Base interactions energy: -264.926 where: short stacking energy: -113.449 Base-Backbone interact. energy: -1.290 local terms energy: -121.331965 where: bonds (distance) C4'-P energy: -22.055 bonds (distance) P-C4' energy: -20.838 flat angles C4'-P-C4' energy: -25.912 flat angles P-C4'-P energy: -17.564 tors. eta vs tors. theta energy: -34.962 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -364.599603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.599603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.770061 (E_RNA) where: Base-Base interactions energy: -254.111 where: short stacking energy: -108.064 Base-Backbone interact. energy: -0.787 local terms energy: -109.872149 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -17.295 flat angles C4'-P-C4' energy: -27.798 flat angles P-C4'-P energy: -14.090 tors. eta vs tors. theta energy: -28.292 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: 3 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -355.600395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.600395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.785515 (E_RNA) where: Base-Base interactions energy: -247.692 where: short stacking energy: -112.889 Base-Backbone interact. energy: -0.020 local terms energy: -108.073550 where: bonds (distance) C4'-P energy: -24.775 bonds (distance) P-C4' energy: -21.899 flat angles C4'-P-C4' energy: -17.088 flat angles P-C4'-P energy: -16.914 tors. eta vs tors. theta energy: -27.396 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: 6 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -339.684233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.684233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.754793 (E_RNA) where: Base-Base interactions energy: -231.412 where: short stacking energy: -101.449 Base-Backbone interact. energy: 0.014 local terms energy: -108.356423 where: bonds (distance) C4'-P energy: -18.389 bonds (distance) P-C4' energy: -20.732 flat angles C4'-P-C4' energy: -23.814 flat angles P-C4'-P energy: -13.663 tors. eta vs tors. theta energy: -31.757 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: 2 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -352.816638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.816638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.404319 (E_RNA) where: Base-Base interactions energy: -238.829 where: short stacking energy: -109.044 Base-Backbone interact. energy: -1.746 local terms energy: -112.829614 where: bonds (distance) C4'-P energy: -23.633 bonds (distance) P-C4' energy: -21.378 flat angles C4'-P-C4' energy: -27.117 flat angles P-C4'-P energy: -15.148 tors. eta vs tors. theta energy: -25.554 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -348.281976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.281976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.571276 (E_RNA) where: Base-Base interactions energy: -237.560 where: short stacking energy: -109.959 Base-Backbone interact. energy: -0.558 local terms energy: -110.453165 where: bonds (distance) C4'-P energy: -18.466 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -22.653 flat angles P-C4'-P energy: -16.474 tors. eta vs tors. theta energy: -29.449 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: 1 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -417.058884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.058884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.317097 (E_RNA) where: Base-Base interactions energy: -282.001 where: short stacking energy: -124.362 Base-Backbone interact. energy: -0.127 local terms energy: -135.188697 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -25.760 flat angles P-C4'-P energy: -18.605 tors. eta vs tors. theta energy: -37.859 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -406.688937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.688937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.149643 (E_RNA) where: Base-Base interactions energy: -278.379 where: short stacking energy: -128.348 Base-Backbone interact. energy: -0.013 local terms energy: -128.758149 where: bonds (distance) C4'-P energy: -21.844 bonds (distance) P-C4' energy: -24.900 flat angles C4'-P-C4' energy: -26.037 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -39.168 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -409.951723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.951723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.040609 (E_RNA) where: Base-Base interactions energy: -276.869 where: short stacking energy: -128.165 Base-Backbone interact. energy: -1.642 local terms energy: -131.528957 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -24.192 flat angles C4'-P-C4' energy: -25.865 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -34.544 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: 9 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -398.493863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.493863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.566965 (E_RNA) where: Base-Base interactions energy: -269.647 where: short stacking energy: -119.743 Base-Backbone interact. energy: -0.001 local terms energy: -128.919112 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -23.919 flat angles P-C4'-P energy: -16.398 tors. eta vs tors. theta energy: -38.399 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: 8 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -371.643798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.643798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.980777 (E_RNA) where: Base-Base interactions energy: -263.814 where: short stacking energy: -107.504 Base-Backbone interact. energy: -0.175 local terms energy: -107.992021 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -21.657 flat angles C4'-P-C4' energy: -22.838 flat angles P-C4'-P energy: -11.996 tors. eta vs tors. theta energy: -28.633 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -375.751094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.751094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.507127 (E_RNA) where: Base-Base interactions energy: -254.926 where: short stacking energy: -112.112 Base-Backbone interact. energy: -0.232 local terms energy: -121.348786 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -21.542 flat angles C4'-P-C4' energy: -22.111 flat angles P-C4'-P energy: -16.946 tors. eta vs tors. theta energy: -33.725 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -367.357904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.357904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.421839 (E_RNA) where: Base-Base interactions energy: -257.564 where: short stacking energy: -110.778 Base-Backbone interact. energy: 2.781 local terms energy: -112.639354 where: bonds (distance) C4'-P energy: -14.892 bonds (distance) P-C4' energy: -27.210 flat angles C4'-P-C4' energy: -22.463 flat angles P-C4'-P energy: -12.553 tors. eta vs tors. theta energy: -35.521 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: 2 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -350.042568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.042568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.512950 (E_RNA) where: Base-Base interactions energy: -237.247 where: short stacking energy: -111.535 Base-Backbone interact. energy: -0.046 local terms energy: -113.219718 where: bonds (distance) C4'-P energy: -18.233 bonds (distance) P-C4' energy: -20.275 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -13.952 tors. eta vs tors. theta energy: -32.703 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -333.909080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.909080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.604633 (E_RNA) where: Base-Base interactions energy: -231.707 where: short stacking energy: -100.809 Base-Backbone interact. energy: -0.582 local terms energy: -102.315673 where: bonds (distance) C4'-P energy: -17.820 bonds (distance) P-C4' energy: -29.299 flat angles C4'-P-C4' energy: -20.793 flat angles P-C4'-P energy: -12.930 tors. eta vs tors. theta energy: -21.473 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -329.031918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.031918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.319291 (E_RNA) where: Base-Base interactions energy: -228.615 where: short stacking energy: -98.813 Base-Backbone interact. energy: -1.077 local terms energy: -99.627747 where: bonds (distance) C4'-P energy: -22.846 bonds (distance) P-C4' energy: -19.210 flat angles C4'-P-C4' energy: -21.358 flat angles P-C4'-P energy: -10.277 tors. eta vs tors. theta energy: -25.936 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: 90 Temperature: 0.900000 Total energy: -414.051271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.051271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.150352 (E_RNA) where: Base-Base interactions energy: -273.503 where: short stacking energy: -125.563 Base-Backbone interact. energy: -0.020 local terms energy: -140.626658 where: bonds (distance) C4'-P energy: -29.050 bonds (distance) P-C4' energy: -26.318 flat angles C4'-P-C4' energy: -25.315 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -39.758 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: 5 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -411.514262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.514262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.567694 (E_RNA) where: Base-Base interactions energy: -283.252 where: short stacking energy: -133.216 Base-Backbone interact. energy: -0.379 local terms energy: -127.937154 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -22.375 flat angles C4'-P-C4' energy: -26.473 flat angles P-C4'-P energy: -16.845 tors. eta vs tors. theta energy: -37.347 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -403.996606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.996606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.284704 (E_RNA) where: Base-Base interactions energy: -275.073 where: short stacking energy: -124.016 Base-Backbone interact. energy: -0.157 local terms energy: -129.055281 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -23.927 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -33.672 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -397.381386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.381386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.468733 (E_RNA) where: Base-Base interactions energy: -274.550 where: short stacking energy: -125.245 Base-Backbone interact. energy: -0.006 local terms energy: -122.913621 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -20.983 flat angles C4'-P-C4' energy: -23.685 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -37.287 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: 90 Temperature: 1.100000 Total energy: -378.284526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.284526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.416111 (E_RNA) where: Base-Base interactions energy: -265.711 where: short stacking energy: -117.086 Base-Backbone interact. energy: -0.148 local terms energy: -112.556614 where: bonds (distance) C4'-P energy: -18.117 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -21.290 flat angles P-C4'-P energy: -18.433 tors. eta vs tors. theta energy: -31.867 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: 8 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -366.599817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.599817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.726497 (E_RNA) where: Base-Base interactions energy: -249.939 where: short stacking energy: -94.809 Base-Backbone interact. energy: -0.319 local terms energy: -116.468301 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -20.590 flat angles C4'-P-C4' energy: -24.085 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -30.386 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -355.245864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.245864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.380655 (E_RNA) where: Base-Base interactions energy: -241.921 where: short stacking energy: -113.120 Base-Backbone interact. energy: -0.292 local terms energy: -113.168444 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -21.972 flat angles C4'-P-C4' energy: -21.739 flat angles P-C4'-P energy: -18.340 tors. eta vs tors. theta energy: -29.484 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: 2 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -331.449301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.449301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.981254 (E_RNA) where: Base-Base interactions energy: -226.028 where: short stacking energy: -92.199 Base-Backbone interact. energy: -0.046 local terms energy: -105.907834 where: bonds (distance) C4'-P energy: -18.420 bonds (distance) P-C4' energy: -21.393 flat angles C4'-P-C4' energy: -23.347 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -23.585 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -329.711359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.711359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.556115 (E_RNA) where: Base-Base interactions energy: -226.658 where: short stacking energy: -101.382 Base-Backbone interact. energy: -1.099 local terms energy: -102.799640 where: bonds (distance) C4'-P energy: -10.308 bonds (distance) P-C4' energy: -20.824 flat angles C4'-P-C4' energy: -24.710 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -27.595 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -328.242240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.242240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.622874 (E_RNA) where: Base-Base interactions energy: -223.016 where: short stacking energy: -92.922 Base-Backbone interact. energy: -0.960 local terms energy: -104.646573 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -16.984 flat angles C4'-P-C4' energy: -21.996 flat angles P-C4'-P energy: -18.549 tors. eta vs tors. theta energy: -24.982 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: 1 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -424.039822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.039822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.069794 (E_RNA) where: Base-Base interactions energy: -283.933 where: short stacking energy: -127.255 Base-Backbone interact. energy: -0.001 local terms energy: -140.135691 where: bonds (distance) C4'-P energy: -22.994 bonds (distance) P-C4' energy: -29.735 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -38.158 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -407.912877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.912877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.153276 (E_RNA) where: Base-Base interactions energy: -273.358 where: short stacking energy: -122.135 Base-Backbone interact. energy: -0.001 local terms energy: -134.793749 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -26.267 flat angles P-C4'-P energy: -19.162 tors. eta vs tors. theta energy: -37.317 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: 91 Temperature: 1.000000 Total energy: -408.921028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.921028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.927878 (E_RNA) where: Base-Base interactions energy: -274.378 where: short stacking energy: -121.954 Base-Backbone interact. energy: -0.508 local terms energy: -134.041644 where: bonds (distance) C4'-P energy: -25.731 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -24.558 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -39.161 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: 3 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -378.971386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.971386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.636475 (E_RNA) where: Base-Base interactions energy: -257.927 where: short stacking energy: -118.591 Base-Backbone interact. energy: -0.008 local terms energy: -121.700732 where: bonds (distance) C4'-P energy: -23.868 bonds (distance) P-C4' energy: -20.213 flat angles C4'-P-C4' energy: -23.401 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -35.550 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: 5, replica: 9 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -387.175814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.175814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.357097 (E_RNA) where: Base-Base interactions energy: -265.782 where: short stacking energy: -109.657 Base-Backbone interact. energy: -0.185 local terms energy: -121.389562 where: bonds (distance) C4'-P energy: -15.286 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -24.406 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -35.553 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: 8 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -359.289183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.289183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.637173 (E_RNA) where: Base-Base interactions energy: -252.169 where: short stacking energy: -104.729 Base-Backbone interact. energy: -0.183 local terms energy: -107.286020 where: bonds (distance) C4'-P energy: -19.910 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -24.686 flat angles P-C4'-P energy: -14.682 tors. eta vs tors. theta energy: -28.707 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: 10 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -358.320176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.320176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.439500 (E_RNA) where: Base-Base interactions energy: -245.418 where: short stacking energy: -97.181 Base-Backbone interact. energy: -0.605 local terms energy: -112.416648 where: bonds (distance) C4'-P energy: -19.537 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -21.432 flat angles P-C4'-P energy: -16.854 tors. eta vs tors. theta energy: -27.307 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -351.122575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.122575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.642133 (E_RNA) where: Base-Base interactions energy: -252.434 where: short stacking energy: -113.587 Base-Backbone interact. energy: 0.507 local terms energy: -99.714939 where: bonds (distance) C4'-P energy: -15.969 bonds (distance) P-C4' energy: -20.132 flat angles C4'-P-C4' energy: -17.909 flat angles P-C4'-P energy: -13.344 tors. eta vs tors. theta energy: -32.362 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -337.687097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.687097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.800864 (E_RNA) where: Base-Base interactions energy: -232.043 where: short stacking energy: -96.047 Base-Backbone interact. energy: -1.194 local terms energy: -104.563895 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -24.217 flat angles P-C4'-P energy: -11.300 tors. eta vs tors. theta energy: -23.726 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -329.392026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.392026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.651717 (E_RNA) where: Base-Base interactions energy: -234.577 where: short stacking energy: -97.118 Base-Backbone interact. energy: -0.644 local terms energy: -94.430277 where: bonds (distance) C4'-P energy: -12.292 bonds (distance) P-C4' energy: -18.594 flat angles C4'-P-C4' energy: -23.056 flat angles P-C4'-P energy: -15.596 tors. eta vs tors. theta energy: -24.892 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: 1, replica: 7 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -416.736303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.736303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.848850 (E_RNA) where: Base-Base interactions energy: -281.776 where: short stacking energy: -126.735 Base-Backbone interact. energy: -0.003 local terms energy: -135.070274 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -22.755 flat angles C4'-P-C4' energy: -24.992 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -40.855 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -423.717295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.717295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.762362 (E_RNA) where: Base-Base interactions energy: -281.577 where: short stacking energy: -128.368 Base-Backbone interact. energy: -0.027 local terms energy: -142.158235 where: bonds (distance) C4'-P energy: -23.579 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -38.541 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: 5 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -403.452215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.452215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.470882 (E_RNA) where: Base-Base interactions energy: -271.760 where: short stacking energy: -128.918 Base-Backbone interact. energy: -0.001 local terms energy: -131.710352 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -23.921 flat angles C4'-P-C4' energy: -27.991 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -32.987 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: 3 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -387.336207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.336207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.527104 (E_RNA) where: Base-Base interactions energy: -266.013 where: short stacking energy: -115.745 Base-Backbone interact. energy: -0.420 local terms energy: -121.094537 where: bonds (distance) C4'-P energy: -21.852 bonds (distance) P-C4' energy: -24.230 flat angles C4'-P-C4' energy: -24.838 flat angles P-C4'-P energy: -15.036 tors. eta vs tors. theta energy: -35.139 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: 9 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -380.601729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.601729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.028546 (E_RNA) where: Base-Base interactions energy: -258.289 where: short stacking energy: -110.445 Base-Backbone interact. energy: -0.438 local terms energy: -122.301464 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -26.727 flat angles P-C4'-P energy: -17.060 tors. eta vs tors. theta energy: -31.047 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -358.603491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.603491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.828886 (E_RNA) where: Base-Base interactions energy: -248.731 where: short stacking energy: -115.924 Base-Backbone interact. energy: 0.081 local terms energy: -110.177964 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -22.699 flat angles C4'-P-C4' energy: -18.645 flat angles P-C4'-P energy: -15.532 tors. eta vs tors. theta energy: -31.545 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -355.232036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.232036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.254626 (E_RNA) where: Base-Base interactions energy: -254.822 where: short stacking energy: -109.207 Base-Backbone interact. energy: -0.180 local terms energy: -100.252483 where: bonds (distance) C4'-P energy: -17.995 bonds (distance) P-C4' energy: -17.119 flat angles C4'-P-C4' energy: -23.160 flat angles P-C4'-P energy: -13.029 tors. eta vs tors. theta energy: -28.950 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: 10 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -349.858568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.858568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.322197 (E_RNA) where: Base-Base interactions energy: -236.808 where: short stacking energy: -107.169 Base-Backbone interact. energy: -0.019 local terms energy: -113.495050 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -22.844 flat angles C4'-P-C4' energy: -21.047 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -29.612 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: 4 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -340.047321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.047321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.277048 (E_RNA) where: Base-Base interactions energy: -231.075 where: short stacking energy: -99.472 Base-Backbone interact. energy: -0.114 local terms energy: -109.088905 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -22.961 flat angles C4'-P-C4' energy: -17.555 flat angles P-C4'-P energy: -16.935 tors. eta vs tors. theta energy: -26.247 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: 6 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -325.028236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.028236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.259913 (E_RNA) where: Base-Base interactions energy: -223.477 where: short stacking energy: -96.342 Base-Backbone interact. energy: -0.136 local terms energy: -101.646321 where: bonds (distance) C4'-P energy: -20.894 bonds (distance) P-C4' energy: -15.856 flat angles C4'-P-C4' energy: -25.532 flat angles P-C4'-P energy: -13.935 tors. eta vs tors. theta energy: -25.428 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -430.069639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.069639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.216382 (E_RNA) where: Base-Base interactions energy: -294.455 where: short stacking energy: -128.302 Base-Backbone interact. energy: -0.125 local terms energy: -135.636414 where: bonds (distance) C4'-P energy: -27.185 bonds (distance) P-C4' energy: -25.627 flat angles C4'-P-C4' energy: -25.850 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -36.863 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -409.096664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.096664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.211629 (E_RNA) where: Base-Base interactions energy: -270.853 where: short stacking energy: -123.746 Base-Backbone interact. energy: -0.000 local terms energy: -138.358394 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -28.458 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -36.758 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -400.007640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.007640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.144860 (E_RNA) where: Base-Base interactions energy: -261.103 where: short stacking energy: -130.486 Base-Backbone interact. energy: -0.000 local terms energy: -139.041882 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -37.582 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: 9 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -374.324130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.324130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.436106 (E_RNA) where: Base-Base interactions energy: -255.805 where: short stacking energy: -102.137 Base-Backbone interact. energy: -1.052 local terms energy: -117.578892 where: bonds (distance) C4'-P energy: -24.717 bonds (distance) P-C4' energy: -23.671 flat angles C4'-P-C4' energy: -22.718 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -27.786 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: 3 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -373.877856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.877856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.054218 (E_RNA) where: Base-Base interactions energy: -249.352 where: short stacking energy: -99.273 Base-Backbone interact. energy: -0.108 local terms energy: -124.594408 where: bonds (distance) C4'-P energy: -18.547 bonds (distance) P-C4' energy: -24.329 flat angles C4'-P-C4' energy: -27.573 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -31.291 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: 2 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -350.255041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.255041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.554750 (E_RNA) where: Base-Base interactions energy: -235.564 where: short stacking energy: -106.785 Base-Backbone interact. energy: -0.209 local terms energy: -114.781543 where: bonds (distance) C4'-P energy: -18.038 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -26.388 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -26.709 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -351.430562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.430562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.980456 (E_RNA) where: Base-Base interactions energy: -241.142 where: short stacking energy: -106.822 Base-Backbone interact. energy: 0.435 local terms energy: -111.273256 where: bonds (distance) C4'-P energy: -18.310 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -20.157 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -29.982 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: 8, replica: 4 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -342.303738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.303738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.718857 (E_RNA) where: Base-Base interactions energy: -232.577 where: short stacking energy: -101.146 Base-Backbone interact. energy: -0.023 local terms energy: -110.118884 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -18.952 flat angles C4'-P-C4' energy: -22.223 flat angles P-C4'-P energy: -15.237 tors. eta vs tors. theta energy: -27.858 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -344.695648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.695648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.719430 (E_RNA) where: Base-Base interactions energy: -245.819 where: short stacking energy: -106.208 Base-Backbone interact. energy: -0.693 local terms energy: -98.207338 where: bonds (distance) C4'-P energy: -16.631 bonds (distance) P-C4' energy: -20.036 flat angles C4'-P-C4' energy: -17.526 flat angles P-C4'-P energy: -13.226 tors. eta vs tors. theta energy: -30.789 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: 10, replica: 6 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -344.410695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.410695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.077287 (E_RNA) where: Base-Base interactions energy: -234.659 where: short stacking energy: -105.582 Base-Backbone interact. energy: -0.703 local terms energy: -109.715205 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -21.509 flat angles C4'-P-C4' energy: -23.700 flat angles P-C4'-P energy: -11.018 tors. eta vs tors. theta energy: -28.918 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -417.770455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.770455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.930219 (E_RNA) where: Base-Base interactions energy: -284.765 where: short stacking energy: -124.078 Base-Backbone interact. energy: -0.123 local terms energy: -133.042480 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -25.160 flat angles C4'-P-C4' energy: -28.024 flat angles P-C4'-P energy: -19.584 tors. eta vs tors. theta energy: -35.767 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -413.378355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.378355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.719125 (E_RNA) where: Base-Base interactions energy: -281.670 where: short stacking energy: -128.036 Base-Backbone interact. energy: -0.123 local terms energy: -131.926755 where: bonds (distance) C4'-P energy: -20.125 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -29.999 flat angles P-C4'-P energy: -16.253 tors. eta vs tors. theta energy: -40.902 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: 9 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -392.388427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.388427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.716328 (E_RNA) where: Base-Base interactions energy: -275.794 where: short stacking energy: -119.047 Base-Backbone interact. energy: 0.504 local terms energy: -117.426738 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -25.046 flat angles P-C4'-P energy: -15.636 tors. eta vs tors. theta energy: -33.540 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -378.507954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.507954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.248336 (E_RNA) where: Base-Base interactions energy: -266.718 where: short stacking energy: -109.520 Base-Backbone interact. energy: 0.212 local terms energy: -112.742718 where: bonds (distance) C4'-P energy: -12.412 bonds (distance) P-C4' energy: -24.444 flat angles C4'-P-C4' energy: -26.035 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -30.139 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -374.573532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.573532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.945900 (E_RNA) where: Base-Base interactions energy: -252.621 where: short stacking energy: -113.262 Base-Backbone interact. energy: -0.094 local terms energy: -122.230839 where: bonds (distance) C4'-P energy: -25.417 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -22.883 flat angles P-C4'-P energy: -17.266 tors. eta vs tors. theta energy: -33.204 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: 94 Temperature: 1.150000 Total energy: -369.114081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.114081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.455331 (E_RNA) where: Base-Base interactions energy: -251.311 where: short stacking energy: -101.065 Base-Backbone interact. energy: 2.337 local terms energy: -120.481134 where: bonds (distance) C4'-P energy: -16.941 bonds (distance) P-C4' energy: -24.840 flat angles C4'-P-C4' energy: -22.630 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -34.994 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -367.178191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.178191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.298855 (E_RNA) where: Base-Base interactions energy: -244.066 where: short stacking energy: -103.154 Base-Backbone interact. energy: -1.837 local terms energy: -121.396087 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -21.314 flat angles P-C4'-P energy: -14.981 tors. eta vs tors. theta energy: -37.484 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -363.668971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.668971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.098555 (E_RNA) where: Base-Base interactions energy: -246.269 where: short stacking energy: -109.432 Base-Backbone interact. energy: -0.358 local terms energy: -117.471348 where: bonds (distance) C4'-P energy: -16.912 bonds (distance) P-C4' energy: -20.642 flat angles C4'-P-C4' energy: -23.979 flat angles P-C4'-P energy: -20.028 tors. eta vs tors. theta energy: -35.910 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -349.837291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.837291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.370024 (E_RNA) where: Base-Base interactions energy: -236.951 where: short stacking energy: -108.030 Base-Backbone interact. energy: -0.393 local terms energy: -113.025325 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -20.524 flat angles C4'-P-C4' energy: -26.674 flat angles P-C4'-P energy: -13.225 tors. eta vs tors. theta energy: -26.513 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -333.680861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.680861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.992596 (E_RNA) where: Base-Base interactions energy: -237.058 where: short stacking energy: -105.620 Base-Backbone interact. energy: -0.562 local terms energy: -96.372765 where: bonds (distance) C4'-P energy: -16.785 bonds (distance) P-C4' energy: -21.181 flat angles C4'-P-C4' energy: -24.774 flat angles P-C4'-P energy: -6.322 tors. eta vs tors. theta energy: -27.311 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: 7 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -417.785730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.785730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.982561 (E_RNA) where: Base-Base interactions energy: -280.513 where: short stacking energy: -127.069 Base-Backbone interact. energy: -0.013 local terms energy: -137.457044 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -29.813 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -38.975 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -406.898880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.898880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.206263 (E_RNA) where: Base-Base interactions energy: -275.548 where: short stacking energy: -128.683 Base-Backbone interact. energy: -1.225 local terms energy: -130.433353 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -23.621 flat angles C4'-P-C4' energy: -26.298 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -40.828 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -402.401767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.401767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.787210 (E_RNA) where: Base-Base interactions energy: -272.222 where: short stacking energy: -129.009 Base-Backbone interact. energy: -0.261 local terms energy: -130.304522 where: bonds (distance) C4'-P energy: -18.138 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -27.633 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -39.726 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -390.210585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.210585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.410044 (E_RNA) where: Base-Base interactions energy: -256.453 where: short stacking energy: -115.447 Base-Backbone interact. energy: -0.008 local terms energy: -133.949390 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -27.589 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -37.657 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: 2 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -371.169611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.169611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.237901 (E_RNA) where: Base-Base interactions energy: -249.804 where: short stacking energy: -109.463 Base-Backbone interact. energy: -0.972 local terms energy: -120.461691 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -28.080 flat angles P-C4'-P energy: -14.702 tors. eta vs tors. theta energy: -34.832 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: 95 Temperature: 1.150000 Total energy: -376.445477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.445477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.975703 (E_RNA) where: Base-Base interactions energy: -259.190 where: short stacking energy: -116.011 Base-Backbone interact. energy: -0.497 local terms energy: -117.288542 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -21.037 flat angles C4'-P-C4' energy: -26.348 flat angles P-C4'-P energy: -19.411 tors. eta vs tors. theta energy: -27.806 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -360.621346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.621346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.077454 (E_RNA) where: Base-Base interactions energy: -245.587 where: short stacking energy: -107.804 Base-Backbone interact. energy: -0.073 local terms energy: -115.417574 where: bonds (distance) C4'-P energy: -20.688 bonds (distance) P-C4' energy: -25.552 flat angles C4'-P-C4' energy: -22.809 flat angles P-C4'-P energy: -16.245 tors. eta vs tors. theta energy: -30.123 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -349.536083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.536083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.441617 (E_RNA) where: Base-Base interactions energy: -240.753 where: short stacking energy: -109.976 Base-Backbone interact. energy: -0.346 local terms energy: -109.342474 where: bonds (distance) C4'-P energy: -20.785 bonds (distance) P-C4' energy: -18.638 flat angles C4'-P-C4' energy: -23.934 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -27.003 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: 9, replica: 4 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -355.039875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.039875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.535910 (E_RNA) where: Base-Base interactions energy: -246.245 where: short stacking energy: -99.769 Base-Backbone interact. energy: -0.208 local terms energy: -109.082418 where: bonds (distance) C4'-P energy: -17.506 bonds (distance) P-C4' energy: -18.431 flat angles C4'-P-C4' energy: -23.518 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -31.897 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: 10, replica: 6 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -330.839717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.839717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.758739 (E_RNA) where: Base-Base interactions energy: -222.226 where: short stacking energy: -102.135 Base-Backbone interact. energy: -0.037 local terms energy: -109.495397 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -17.284 flat angles C4'-P-C4' energy: -21.359 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -28.497 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -423.852495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.852495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.906586 (E_RNA) where: Base-Base interactions energy: -291.998 where: short stacking energy: -130.269 Base-Backbone interact. energy: -0.289 local terms energy: -131.620319 where: bonds (distance) C4'-P energy: -18.729 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -27.461 flat angles P-C4'-P energy: -18.411 tors. eta vs tors. theta energy: -41.701 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: 96 Temperature: 0.950000 Total energy: -398.614196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.614196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.625646 (E_RNA) where: Base-Base interactions energy: -274.614 where: short stacking energy: -130.761 Base-Backbone interact. energy: -0.222 local terms energy: -123.789225 where: bonds (distance) C4'-P energy: -20.009 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -25.584 flat angles P-C4'-P energy: -17.148 tors. eta vs tors. theta energy: -37.344 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -400.058591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.058591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.722369 (E_RNA) where: Base-Base interactions energy: -271.614 where: short stacking energy: -128.113 Base-Backbone interact. energy: -0.005 local terms energy: -129.103242 where: bonds (distance) C4'-P energy: -22.555 bonds (distance) P-C4' energy: -24.114 flat angles C4'-P-C4' energy: -28.013 flat angles P-C4'-P energy: -15.824 tors. eta vs tors. theta energy: -38.597 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: 4, replica: 5 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -384.627604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.627604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.073242 (E_RNA) where: Base-Base interactions energy: -267.357 where: short stacking energy: -123.640 Base-Backbone interact. energy: -0.092 local terms energy: -117.624926 where: bonds (distance) C4'-P energy: -22.072 bonds (distance) P-C4' energy: -22.512 flat angles C4'-P-C4' energy: -23.085 flat angles P-C4'-P energy: -13.064 tors. eta vs tors. theta energy: -36.892 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -396.135717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.135717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.241682 (E_RNA) where: Base-Base interactions energy: -262.117 where: short stacking energy: -114.166 Base-Backbone interact. energy: -0.919 local terms energy: -133.206176 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -24.457 flat angles C4'-P-C4' energy: -26.144 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -39.130 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -388.240286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.240286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.183398 (E_RNA) where: Base-Base interactions energy: -272.007 where: short stacking energy: -123.709 Base-Backbone interact. energy: -0.060 local terms energy: -117.116866 where: bonds (distance) C4'-P energy: -14.514 bonds (distance) P-C4' energy: -19.771 flat angles C4'-P-C4' energy: -25.277 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -36.840 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: 7, replica: 10 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -342.913822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.913822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.840208 (E_RNA) where: Base-Base interactions energy: -227.884 where: short stacking energy: -103.406 Base-Backbone interact. energy: -0.241 local terms energy: -115.715752 where: bonds (distance) C4'-P energy: -21.236 bonds (distance) P-C4' energy: -22.129 flat angles C4'-P-C4' energy: -26.553 flat angles P-C4'-P energy: -14.801 tors. eta vs tors. theta energy: -30.998 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -355.100242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.100242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.601656 (E_RNA) where: Base-Base interactions energy: -245.155 where: short stacking energy: -104.715 Base-Backbone interact. energy: -0.071 local terms energy: -110.375020 where: bonds (distance) C4'-P energy: -18.274 bonds (distance) P-C4' energy: -21.952 flat angles C4'-P-C4' energy: -28.733 flat angles P-C4'-P energy: -11.569 tors. eta vs tors. theta energy: -29.847 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -342.583341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.583341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.847500 (E_RNA) where: Base-Base interactions energy: -234.868 where: short stacking energy: -104.055 Base-Backbone interact. energy: -1.075 local terms energy: -106.904324 where: bonds (distance) C4'-P energy: -17.359 bonds (distance) P-C4' energy: -23.325 flat angles C4'-P-C4' energy: -22.523 flat angles P-C4'-P energy: -12.181 tors. eta vs tors. theta energy: -31.516 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -333.937618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.937618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.126999 (E_RNA) where: Base-Base interactions energy: -227.981 where: short stacking energy: -99.397 Base-Backbone interact. energy: -0.283 local terms energy: -105.862507 where: bonds (distance) C4'-P energy: -15.605 bonds (distance) P-C4' energy: -21.409 flat angles C4'-P-C4' energy: -24.010 flat angles P-C4'-P energy: -17.034 tors. eta vs tors. theta energy: -27.805 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: 97 Temperature: 0.900000 Total energy: -423.426691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.426691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.623204 (E_RNA) where: Base-Base interactions energy: -292.227 where: short stacking energy: -131.208 Base-Backbone interact. energy: -1.342 local terms energy: -130.053770 where: bonds (distance) C4'-P energy: -20.346 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -36.098 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: 1 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -405.672234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.672234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.131610 (E_RNA) where: Base-Base interactions energy: -269.453 where: short stacking energy: -127.462 Base-Backbone interact. energy: 0.325 local terms energy: -137.003492 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -24.692 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -40.547 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: 9 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -388.843560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.843560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.975928 (E_RNA) where: Base-Base interactions energy: -265.772 where: short stacking energy: -121.126 Base-Backbone interact. energy: -0.347 local terms energy: -122.856599 where: bonds (distance) C4'-P energy: -22.568 bonds (distance) P-C4' energy: -25.404 flat angles C4'-P-C4' energy: -22.875 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -34.223 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -400.059829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.059829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.353117 (E_RNA) where: Base-Base interactions energy: -270.809 where: short stacking energy: -116.201 Base-Backbone interact. energy: 0.989 local terms energy: -130.533107 where: bonds (distance) C4'-P energy: -21.781 bonds (distance) P-C4' energy: -22.459 flat angles C4'-P-C4' energy: -25.851 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -40.411 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -393.577113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.577113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.998442 (E_RNA) where: Base-Base interactions energy: -266.064 where: short stacking energy: -114.644 Base-Backbone interact. energy: -0.031 local terms energy: -127.903923 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -24.968 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -36.102 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -375.981628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.981628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.570784 (E_RNA) where: Base-Base interactions energy: -262.587 where: short stacking energy: -119.427 Base-Backbone interact. energy: 1.755 local terms energy: -115.738891 where: bonds (distance) C4'-P energy: -23.926 bonds (distance) P-C4' energy: -17.728 flat angles C4'-P-C4' energy: -23.170 flat angles P-C4'-P energy: -16.517 tors. eta vs tors. theta energy: -34.398 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: 10 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -374.153682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.153682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.384277 (E_RNA) where: Base-Base interactions energy: -253.783 where: short stacking energy: -123.359 Base-Backbone interact. energy: -0.545 local terms energy: -120.056659 where: bonds (distance) C4'-P energy: -17.760 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -24.500 flat angles P-C4'-P energy: -17.282 tors. eta vs tors. theta energy: -33.270 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: 97 Temperature: 1.250000 Total energy: -347.026288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.026288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.408329 (E_RNA) where: Base-Base interactions energy: -235.312 where: short stacking energy: -107.728 Base-Backbone interact. energy: -0.208 local terms energy: -111.888125 where: bonds (distance) C4'-P energy: -20.468 bonds (distance) P-C4' energy: -22.386 flat angles C4'-P-C4' energy: -22.417 flat angles P-C4'-P energy: -15.711 tors. eta vs tors. theta energy: -30.905 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -338.672471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.672471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.070105 (E_RNA) where: Base-Base interactions energy: -231.974 where: short stacking energy: -100.378 Base-Backbone interact. energy: 0.406 local terms energy: -107.502108 where: bonds (distance) C4'-P energy: -19.362 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -21.106 flat angles P-C4'-P energy: -16.141 tors. eta vs tors. theta energy: -24.321 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: 4 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -340.359007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.359007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.671253 (E_RNA) where: Base-Base interactions energy: -244.580 where: short stacking energy: -101.594 Base-Backbone interact. energy: -0.200 local terms energy: -95.891335 where: bonds (distance) C4'-P energy: -9.613 bonds (distance) P-C4' energy: -18.771 flat angles C4'-P-C4' energy: -20.366 flat angles P-C4'-P energy: -14.426 tors. eta vs tors. theta energy: -32.715 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: 98 Temperature: 0.900000 Total energy: -410.097868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.097868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.334749 (E_RNA) where: Base-Base interactions energy: -280.682 where: short stacking energy: -129.885 Base-Backbone interact. energy: -0.169 local terms energy: -129.484317 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -27.920 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -37.825 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -398.705442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.705442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.960058 (E_RNA) where: Base-Base interactions energy: -268.091 where: short stacking energy: -120.527 Base-Backbone interact. energy: -0.035 local terms energy: -130.834253 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -21.601 flat angles C4'-P-C4' energy: -27.396 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -37.722 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -400.077702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.077702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.342663 (E_RNA) where: Base-Base interactions energy: -274.375 where: short stacking energy: -130.849 Base-Backbone interact. energy: -0.050 local terms energy: -125.917443 where: bonds (distance) C4'-P energy: -20.800 bonds (distance) P-C4' energy: -16.663 flat angles C4'-P-C4' energy: -24.830 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -41.184 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -387.470049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.470049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.789110 (E_RNA) where: Base-Base interactions energy: -262.430 where: short stacking energy: -124.489 Base-Backbone interact. energy: -0.174 local terms energy: -125.185559 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -21.215 flat angles C4'-P-C4' energy: -26.641 flat angles P-C4'-P energy: -17.847 tors. eta vs tors. theta energy: -34.162 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -377.162038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.162038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.628554 (E_RNA) where: Base-Base interactions energy: -262.553 where: short stacking energy: -112.967 Base-Backbone interact. energy: -1.436 local terms energy: -113.639486 where: bonds (distance) C4'-P energy: -16.895 bonds (distance) P-C4' energy: -22.422 flat angles C4'-P-C4' energy: -20.766 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -33.011 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -374.079720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.079720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.195405 (E_RNA) where: Base-Base interactions energy: -259.368 where: short stacking energy: -109.382 Base-Backbone interact. energy: -0.230 local terms energy: -114.597017 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -16.717 flat angles C4'-P-C4' energy: -26.180 flat angles P-C4'-P energy: -13.663 tors. eta vs tors. theta energy: -34.953 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: 10 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -373.144385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.144385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.420387 (E_RNA) where: Base-Base interactions energy: -251.071 where: short stacking energy: -111.673 Base-Backbone interact. energy: -1.015 local terms energy: -122.334508 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -21.190 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -32.169 Dist. restrs. and SS energy: 1.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -348.021372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.021372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.502017 (E_RNA) where: Base-Base interactions energy: -245.344 where: short stacking energy: -103.679 Base-Backbone interact. energy: -0.180 local terms energy: -102.978311 where: bonds (distance) C4'-P energy: -18.677 bonds (distance) P-C4' energy: -11.780 flat angles C4'-P-C4' energy: -24.699 flat angles P-C4'-P energy: -17.351 tors. eta vs tors. theta energy: -30.471 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -359.876825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.876825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.583669 (E_RNA) where: Base-Base interactions energy: -257.577 where: short stacking energy: -108.808 Base-Backbone interact. energy: -0.304 local terms energy: -102.702651 where: bonds (distance) C4'-P energy: -15.340 bonds (distance) P-C4' energy: -20.497 flat angles C4'-P-C4' energy: -22.294 flat angles P-C4'-P energy: -13.731 tors. eta vs tors. theta energy: -30.840 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -333.299516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.299516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.013700 (E_RNA) where: Base-Base interactions energy: -227.742 where: short stacking energy: -94.217 Base-Backbone interact. energy: -0.467 local terms energy: -105.804105 where: bonds (distance) C4'-P energy: -15.574 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -16.919 flat angles P-C4'-P energy: -17.565 tors. eta vs tors. theta energy: -30.721 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -417.741726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.741726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.934729 (E_RNA) where: Base-Base interactions energy: -282.525 where: short stacking energy: -125.563 Base-Backbone interact. energy: -0.900 local terms energy: -134.509962 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -17.647 tors. eta vs tors. theta energy: -37.135 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: 8 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -411.239070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.239070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.396880 (E_RNA) where: Base-Base interactions energy: -282.487 where: short stacking energy: -126.963 Base-Backbone interact. energy: -0.044 local terms energy: -128.865555 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -24.616 flat angles C4'-P-C4' energy: -28.106 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -34.059 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: 99 Temperature: 1.000000 Total energy: -395.710587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.710587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.363892 (E_RNA) where: Base-Base interactions energy: -271.622 where: short stacking energy: -117.898 Base-Backbone interact. energy: -0.004 local terms energy: -124.737910 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -22.188 flat angles C4'-P-C4' energy: -23.546 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -35.793 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -389.184195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.184195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.353956 (E_RNA) where: Base-Base interactions energy: -259.713 where: short stacking energy: -121.715 Base-Backbone interact. energy: -0.894 local terms energy: -128.746876 where: bonds (distance) C4'-P energy: -19.460 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -27.169 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: -34.628 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: 5 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -373.406537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.406537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.693683 (E_RNA) where: Base-Base interactions energy: -257.864 where: short stacking energy: -117.452 Base-Backbone interact. energy: -0.622 local terms energy: -115.207997 where: bonds (distance) C4'-P energy: -19.926 bonds (distance) P-C4' energy: -21.380 flat angles C4'-P-C4' energy: -23.803 flat angles P-C4'-P energy: -17.072 tors. eta vs tors. theta energy: -33.027 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -356.637097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.637097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.806453 (E_RNA) where: Base-Base interactions energy: -246.870 where: short stacking energy: -106.688 Base-Backbone interact. energy: -0.254 local terms energy: -109.682750 where: bonds (distance) C4'-P energy: -17.745 bonds (distance) P-C4' energy: -20.103 flat angles C4'-P-C4' energy: -23.227 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -28.768 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -355.446058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.446058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.833167 (E_RNA) where: Base-Base interactions energy: -243.623 where: short stacking energy: -111.805 Base-Backbone interact. energy: 3.971 local terms energy: -116.180800 where: bonds (distance) C4'-P energy: -21.267 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -24.148 flat angles P-C4'-P energy: -11.443 tors. eta vs tors. theta energy: -34.713 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: 8, replica: 6 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -357.841800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.841800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.966324 (E_RNA) where: Base-Base interactions energy: -238.890 where: short stacking energy: -102.600 Base-Backbone interact. energy: -0.622 local terms energy: -118.454270 where: bonds (distance) C4'-P energy: -22.661 bonds (distance) P-C4' energy: -22.364 flat angles C4'-P-C4' energy: -27.081 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: -29.628 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: 4 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -339.070650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.070650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.497648 (E_RNA) where: Base-Base interactions energy: -237.751 where: short stacking energy: -107.657 Base-Backbone interact. energy: -0.160 local terms energy: -101.586314 where: bonds (distance) C4'-P energy: -20.900 bonds (distance) P-C4' energy: -17.029 flat angles C4'-P-C4' energy: -19.755 flat angles P-C4'-P energy: -13.360 tors. eta vs tors. theta energy: -30.543 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -341.229016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.229016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.589788 (E_RNA) where: Base-Base interactions energy: -227.114 where: short stacking energy: -100.978 Base-Backbone interact. energy: -0.164 local terms energy: -114.311560 where: bonds (distance) C4'-P energy: -13.792 bonds (distance) P-C4' energy: -26.064 flat angles C4'-P-C4' energy: -25.598 flat angles P-C4'-P energy: -16.354 tors. eta vs tors. theta energy: -32.504 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: 1, replica: 1 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -421.741157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.741157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.885234 (E_RNA) where: Base-Base interactions energy: -291.000 where: short stacking energy: -128.259 Base-Backbone interact. energy: -0.918 local terms energy: -129.967493 where: bonds (distance) C4'-P energy: -22.792 bonds (distance) P-C4' energy: -24.885 flat angles C4'-P-C4' energy: -27.274 flat angles P-C4'-P energy: -17.527 tors. eta vs tors. theta energy: -37.489 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: 8 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -411.068434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.068434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.205041 (E_RNA) where: Base-Base interactions energy: -289.238 where: short stacking energy: -130.483 Base-Backbone interact. energy: -0.856 local terms energy: -121.111456 where: bonds (distance) C4'-P energy: -17.855 bonds (distance) P-C4' energy: -20.915 flat angles C4'-P-C4' energy: -23.559 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -40.421 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: 3, replica: 9 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -397.702925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.702925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.775379 (E_RNA) where: Base-Base interactions energy: -283.469 where: short stacking energy: -125.919 Base-Backbone interact. energy: 0.061 local terms energy: -114.367740 where: bonds (distance) C4'-P energy: -18.377 bonds (distance) P-C4' energy: -20.347 flat angles C4'-P-C4' energy: -24.127 flat angles P-C4'-P energy: -17.587 tors. eta vs tors. theta energy: -33.929 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: 7 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -399.060122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.060122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.213942 (E_RNA) where: Base-Base interactions energy: -266.051 where: short stacking energy: -128.744 Base-Backbone interact. energy: -0.029 local terms energy: -133.134252 where: bonds (distance) C4'-P energy: -23.637 bonds (distance) P-C4' energy: -24.333 flat angles C4'-P-C4' energy: -25.730 flat angles P-C4'-P energy: -18.355 tors. eta vs tors. theta energy: -41.079 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -376.004607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.004607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.452341 (E_RNA) where: Base-Base interactions energy: -249.841 where: short stacking energy: -116.130 Base-Backbone interact. energy: -0.005 local terms energy: -126.606908 where: bonds (distance) C4'-P energy: -22.170 bonds (distance) P-C4' energy: -18.965 flat angles C4'-P-C4' energy: -26.701 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -38.546 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -358.074239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.074239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.128584 (E_RNA) where: Base-Base interactions energy: -250.501 where: short stacking energy: -105.011 Base-Backbone interact. energy: 0.616 local terms energy: -108.243631 where: bonds (distance) C4'-P energy: -13.906 bonds (distance) P-C4' energy: -21.834 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -14.213 tors. eta vs tors. theta energy: -27.727 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: 2 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -360.453424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.453424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.702051 (E_RNA) where: Base-Base interactions energy: -250.994 where: short stacking energy: -109.431 Base-Backbone interact. energy: -0.607 local terms energy: -109.101400 where: bonds (distance) C4'-P energy: -17.873 bonds (distance) P-C4' energy: -19.047 flat angles C4'-P-C4' energy: -25.194 flat angles P-C4'-P energy: -13.143 tors. eta vs tors. theta energy: -33.844 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -356.312131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.312131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.629267 (E_RNA) where: Base-Base interactions energy: -242.432 where: short stacking energy: -97.800 Base-Backbone interact. energy: -0.179 local terms energy: -114.018582 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -23.467 flat angles C4'-P-C4' energy: -21.358 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -27.940 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -338.571295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.571295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.858057 (E_RNA) where: Base-Base interactions energy: -240.045 where: short stacking energy: -108.674 Base-Backbone interact. energy: -1.662 local terms energy: -97.150737 where: bonds (distance) C4'-P energy: -10.457 bonds (distance) P-C4' energy: -21.178 flat angles C4'-P-C4' energy: -21.770 flat angles P-C4'-P energy: -15.876 tors. eta vs tors. theta energy: -27.870 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: 4 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -326.972809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.972809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.383399 (E_RNA) where: Base-Base interactions energy: -220.155 where: short stacking energy: -99.099 Base-Backbone interact. energy: 0.061 local terms energy: -107.289359 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -22.588 flat angles P-C4'-P energy: -15.001 tors. eta vs tors. theta energy: -22.723 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: 1, replica: 1 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -417.800672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.800672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.800672 (E_RNA) where: Base-Base interactions energy: -288.022 where: short stacking energy: -136.640 Base-Backbone interact. energy: 0.191 local terms energy: -129.969023 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -27.753 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -35.260 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: 101 Temperature: 0.950000 Total energy: -422.058768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.058768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.078760 (E_RNA) where: Base-Base interactions energy: -289.126 where: short stacking energy: -124.108 Base-Backbone interact. energy: -0.325 local terms energy: -132.627774 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -25.763 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -36.151 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: 8 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -411.145529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.145529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.389885 (E_RNA) where: Base-Base interactions energy: -281.142 where: short stacking energy: -129.403 Base-Backbone interact. energy: -0.003 local terms energy: -130.245615 where: bonds (distance) C4'-P energy: -21.221 bonds (distance) P-C4' energy: -23.569 flat angles C4'-P-C4' energy: -27.453 flat angles P-C4'-P energy: -17.518 tors. eta vs tors. theta energy: -40.484 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: 101 Temperature: 1.050000 Total energy: -414.664983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.664983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.914124 (E_RNA) where: Base-Base interactions energy: -277.724 where: short stacking energy: -127.323 Base-Backbone interact. energy: -0.250 local terms energy: -136.940042 where: bonds (distance) C4'-P energy: -27.461 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -24.966 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -36.695 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -382.295386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.295386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.538691 (E_RNA) where: Base-Base interactions energy: -258.494 where: short stacking energy: -122.166 Base-Backbone interact. energy: -0.160 local terms energy: -123.884794 where: bonds (distance) C4'-P energy: -22.466 bonds (distance) P-C4' energy: -19.763 flat angles C4'-P-C4' energy: -24.729 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -37.314 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -389.766819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.766819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.424480 (E_RNA) where: Base-Base interactions energy: -270.874 where: short stacking energy: -126.859 Base-Backbone interact. energy: -0.023 local terms energy: -119.528057 where: bonds (distance) C4'-P energy: -19.330 bonds (distance) P-C4' energy: -22.527 flat angles C4'-P-C4' energy: -23.791 flat angles P-C4'-P energy: -16.570 tors. eta vs tors. theta energy: -37.310 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -357.885357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.885357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.998823 (E_RNA) where: Base-Base interactions energy: -245.454 where: short stacking energy: -109.087 Base-Backbone interact. energy: -0.632 local terms energy: -111.912668 where: bonds (distance) C4'-P energy: -17.703 bonds (distance) P-C4' energy: -16.650 flat angles C4'-P-C4' energy: -24.062 flat angles P-C4'-P energy: -17.661 tors. eta vs tors. theta energy: -35.836 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: 3 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -359.751223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.751223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.731152 (E_RNA) where: Base-Base interactions energy: -252.878 where: short stacking energy: -118.060 Base-Backbone interact. energy: -0.755 local terms energy: -107.098689 where: bonds (distance) C4'-P energy: -19.519 bonds (distance) P-C4' energy: -16.061 flat angles C4'-P-C4' energy: -26.342 flat angles P-C4'-P energy: -13.692 tors. eta vs tors. theta energy: -31.484 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -355.536031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.536031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.569145 (E_RNA) where: Base-Base interactions energy: -237.644 where: short stacking energy: -108.565 Base-Backbone interact. energy: 0.127 local terms energy: -118.051603 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -22.403 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -26.910 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: 10, replica: 4 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -311.481526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.481526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.671737 (E_RNA) where: Base-Base interactions energy: -222.445 where: short stacking energy: -96.453 Base-Backbone interact. energy: -0.046 local terms energy: -89.181071 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -13.024 flat angles C4'-P-C4' energy: -19.015 flat angles P-C4'-P energy: -14.924 tors. eta vs tors. theta energy: -21.446 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: 1 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -426.578656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.578656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.010325 (E_RNA) where: Base-Base interactions energy: -286.893 where: short stacking energy: -131.728 Base-Backbone interact. energy: -0.239 local terms energy: -139.878396 where: bonds (distance) C4'-P energy: -27.317 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -26.284 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -40.641 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -404.839851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.839851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.907815 (E_RNA) where: Base-Base interactions energy: -269.678 where: short stacking energy: -136.317 Base-Backbone interact. energy: -0.008 local terms energy: -135.222059 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -27.565 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -16.454 tors. eta vs tors. theta energy: -38.751 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: 7 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -405.565168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.565168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.921611 (E_RNA) where: Base-Base interactions energy: -276.892 where: short stacking energy: -123.312 Base-Backbone interact. energy: -0.578 local terms energy: -128.451168 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -24.984 flat angles C4'-P-C4' energy: -27.535 flat angles P-C4'-P energy: -12.877 tors. eta vs tors. theta energy: -36.056 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: 102 Temperature: 1.050000 Total energy: -391.868710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.868710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.140656 (E_RNA) where: Base-Base interactions energy: -270.075 where: short stacking energy: -126.228 Base-Backbone interact. energy: -0.379 local terms energy: -121.686386 where: bonds (distance) C4'-P energy: -22.564 bonds (distance) P-C4' energy: -22.543 flat angles C4'-P-C4' energy: -24.010 flat angles P-C4'-P energy: -15.167 tors. eta vs tors. theta energy: -37.402 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -389.611353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.611353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.818247 (E_RNA) where: Base-Base interactions energy: -277.161 where: short stacking energy: -122.389 Base-Backbone interact. energy: 0.153 local terms energy: -112.809842 where: bonds (distance) C4'-P energy: -19.384 bonds (distance) P-C4' energy: -19.880 flat angles C4'-P-C4' energy: -24.357 flat angles P-C4'-P energy: -9.651 tors. eta vs tors. theta energy: -39.537 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: 2 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -378.503515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.503515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.631778 (E_RNA) where: Base-Base interactions energy: -258.147 where: short stacking energy: -109.803 Base-Backbone interact. energy: -0.697 local terms energy: -119.788661 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -26.762 flat angles C4'-P-C4' energy: -17.142 flat angles P-C4'-P energy: -19.079 tors. eta vs tors. theta energy: -33.482 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: 5 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -381.924709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.924709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.285220 (E_RNA) where: Base-Base interactions energy: -267.223 where: short stacking energy: -122.339 Base-Backbone interact. energy: -0.008 local terms energy: -115.054554 where: bonds (distance) C4'-P energy: -19.751 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -23.029 flat angles P-C4'-P energy: -14.074 tors. eta vs tors. theta energy: -35.880 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: 3 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -351.639203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.639203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.744204 (E_RNA) where: Base-Base interactions energy: -250.145 where: short stacking energy: -101.360 Base-Backbone interact. energy: -0.074 local terms energy: -101.524942 where: bonds (distance) C4'-P energy: -17.750 bonds (distance) P-C4' energy: -19.453 flat angles C4'-P-C4' energy: -21.518 flat angles P-C4'-P energy: -16.772 tors. eta vs tors. theta energy: -26.032 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: 6 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -347.566732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.566732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.094379 (E_RNA) where: Base-Base interactions energy: -246.218 where: short stacking energy: -105.258 Base-Backbone interact. energy: -0.015 local terms energy: -101.860813 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -10.391 flat angles C4'-P-C4' energy: -24.378 flat angles P-C4'-P energy: -13.494 tors. eta vs tors. theta energy: -30.857 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: 4 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -334.652936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.652936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.880022 (E_RNA) where: Base-Base interactions energy: -225.551 where: short stacking energy: -98.936 Base-Backbone interact. energy: -0.008 local terms energy: -109.321028 where: bonds (distance) C4'-P energy: -19.830 bonds (distance) P-C4' energy: -20.831 flat angles C4'-P-C4' energy: -27.280 flat angles P-C4'-P energy: -15.410 tors. eta vs tors. theta energy: -25.970 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: 1 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -419.630995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.630995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.950178 (E_RNA) where: Base-Base interactions energy: -281.463 where: short stacking energy: -129.952 Base-Backbone interact. energy: -0.056 local terms energy: -138.431682 where: bonds (distance) C4'-P energy: -25.300 bonds (distance) P-C4' energy: -22.532 flat angles C4'-P-C4' energy: -28.317 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -40.663 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -409.021008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.021008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.312298 (E_RNA) where: Base-Base interactions energy: -268.861 where: short stacking energy: -128.336 Base-Backbone interact. energy: -1.355 local terms energy: -139.096753 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -26.629 flat angles C4'-P-C4' energy: -26.828 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -39.430 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: 7 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -400.621438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.621438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.677765 (E_RNA) where: Base-Base interactions energy: -269.357 where: short stacking energy: -115.534 Base-Backbone interact. energy: -0.284 local terms energy: -131.037092 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -23.849 flat angles C4'-P-C4' energy: -27.776 flat angles P-C4'-P energy: -18.208 tors. eta vs tors. theta energy: -37.109 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -399.488452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.488452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.555216 (E_RNA) where: Base-Base interactions energy: -275.617 where: short stacking energy: -120.582 Base-Backbone interact. energy: -0.059 local terms energy: -123.878715 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -22.744 flat angles C4'-P-C4' energy: -19.536 flat angles P-C4'-P energy: -16.896 tors. eta vs tors. theta energy: -36.960 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -382.615308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.615308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.894917 (E_RNA) where: Base-Base interactions energy: -255.963 where: short stacking energy: -120.637 Base-Backbone interact. energy: -0.001 local terms energy: -126.931412 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -22.814 flat angles C4'-P-C4' energy: -24.816 flat angles P-C4'-P energy: -17.694 tors. eta vs tors. theta energy: -36.291 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -368.561351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.561351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.944603 (E_RNA) where: Base-Base interactions energy: -252.983 where: short stacking energy: -114.841 Base-Backbone interact. energy: -1.196 local terms energy: -114.765530 where: bonds (distance) C4'-P energy: -17.472 bonds (distance) P-C4' energy: -21.351 flat angles C4'-P-C4' energy: -24.346 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -31.419 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -369.934440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.934440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.269841 (E_RNA) where: Base-Base interactions energy: -256.650 where: short stacking energy: -120.510 Base-Backbone interact. energy: -0.470 local terms energy: -113.149111 where: bonds (distance) C4'-P energy: -18.237 bonds (distance) P-C4' energy: -23.337 flat angles C4'-P-C4' energy: -22.651 flat angles P-C4'-P energy: -15.127 tors. eta vs tors. theta energy: -33.797 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: 103 Temperature: 1.250000 Total energy: -355.863250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.863250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.303109 (E_RNA) where: Base-Base interactions energy: -246.339 where: short stacking energy: -110.120 Base-Backbone interact. energy: -0.214 local terms energy: -109.750158 where: bonds (distance) C4'-P energy: -23.479 bonds (distance) P-C4' energy: -18.834 flat angles C4'-P-C4' energy: -26.542 flat angles P-C4'-P energy: -11.982 tors. eta vs tors. theta energy: -28.913 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -320.834711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.834711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.216428 (E_RNA) where: Base-Base interactions energy: -225.825 where: short stacking energy: -98.118 Base-Backbone interact. energy: -0.520 local terms energy: -94.871674 where: bonds (distance) C4'-P energy: -17.045 bonds (distance) P-C4' energy: -20.611 flat angles C4'-P-C4' energy: -20.063 flat angles P-C4'-P energy: -15.142 tors. eta vs tors. theta energy: -22.010 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -337.129997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.129997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.567598 (E_RNA) where: Base-Base interactions energy: -219.881 where: short stacking energy: -91.222 Base-Backbone interact. energy: -0.163 local terms energy: -117.523504 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -20.955 flat angles C4'-P-C4' energy: -24.298 flat angles P-C4'-P energy: -16.855 tors. eta vs tors. theta energy: -30.219 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: 1, replica: 1 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -420.846950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.846950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.106258 (E_RNA) where: Base-Base interactions energy: -292.158 where: short stacking energy: -136.494 Base-Backbone interact. energy: -0.009 local terms energy: -128.938547 where: bonds (distance) C4'-P energy: -20.512 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -25.213 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -36.857 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -411.690366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.690366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.757736 (E_RNA) where: Base-Base interactions energy: -286.583 where: short stacking energy: -124.333 Base-Backbone interact. energy: -0.118 local terms energy: -125.057303 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -25.523 flat angles P-C4'-P energy: -16.690 tors. eta vs tors. theta energy: -37.485 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: 7 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -389.098662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.098662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.363679 (E_RNA) where: Base-Base interactions energy: -267.042 where: short stacking energy: -111.789 Base-Backbone interact. energy: -0.232 local terms energy: -122.089309 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -22.382 flat angles C4'-P-C4' energy: -25.819 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -30.624 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -390.782298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.782298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.833549 (E_RNA) where: Base-Base interactions energy: -265.645 where: short stacking energy: -117.313 Base-Backbone interact. energy: -0.236 local terms energy: -124.952369 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -21.315 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -19.478 tors. eta vs tors. theta energy: -31.033 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: 8 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -378.225494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.225494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.456938 (E_RNA) where: Base-Base interactions energy: -255.648 where: short stacking energy: -117.304 Base-Backbone interact. energy: -0.001 local terms energy: -122.807778 where: bonds (distance) C4'-P energy: -24.439 bonds (distance) P-C4' energy: -18.692 flat angles C4'-P-C4' energy: -26.212 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: -35.309 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -382.627267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.627267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.898845 (E_RNA) where: Base-Base interactions energy: -261.720 where: short stacking energy: -113.145 Base-Backbone interact. energy: -0.357 local terms energy: -120.821407 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -21.798 flat angles P-C4'-P energy: -14.409 tors. eta vs tors. theta energy: -39.136 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -358.882004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.882004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.047940 (E_RNA) where: Base-Base interactions energy: -242.410 where: short stacking energy: -109.056 Base-Backbone interact. energy: 0.668 local terms energy: -117.306075 where: bonds (distance) C4'-P energy: -19.543 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -22.497 flat angles P-C4'-P energy: -16.075 tors. eta vs tors. theta energy: -33.032 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -365.411299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.411299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.856139 (E_RNA) where: Base-Base interactions energy: -253.896 where: short stacking energy: -116.894 Base-Backbone interact. energy: 0.478 local terms energy: -112.437947 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -24.072 flat angles C4'-P-C4' energy: -22.460 flat angles P-C4'-P energy: -12.603 tors. eta vs tors. theta energy: -31.221 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: 9, replica: 4 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -338.728658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.728658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.120142 (E_RNA) where: Base-Base interactions energy: -237.442 where: short stacking energy: -105.354 Base-Backbone interact. energy: 1.263 local terms energy: -102.941133 where: bonds (distance) C4'-P energy: -16.158 bonds (distance) P-C4' energy: -20.608 flat angles C4'-P-C4' energy: -23.257 flat angles P-C4'-P energy: -14.099 tors. eta vs tors. theta energy: -28.818 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: 3 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -319.007608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.007608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.285993 (E_RNA) where: Base-Base interactions energy: -213.987 where: short stacking energy: -94.949 Base-Backbone interact. energy: -0.040 local terms energy: -105.258926 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -22.002 flat angles C4'-P-C4' energy: -20.752 flat angles P-C4'-P energy: -13.331 tors. eta vs tors. theta energy: -27.878 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: 1, replica: 1 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -421.353741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.353741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.678124 (E_RNA) where: Base-Base interactions energy: -285.495 where: short stacking energy: -132.084 Base-Backbone interact. energy: -0.070 local terms energy: -136.112883 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -24.855 flat angles C4'-P-C4' energy: -27.579 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -37.647 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: 7 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -407.069223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.069223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.145044 (E_RNA) where: Base-Base interactions energy: -279.840 where: short stacking energy: -132.809 Base-Backbone interact. energy: -0.003 local terms energy: -127.301537 where: bonds (distance) C4'-P energy: -19.859 bonds (distance) P-C4' energy: -19.656 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -39.802 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: 9 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -403.344884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.344884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.689444 (E_RNA) where: Base-Base interactions energy: -287.048 where: short stacking energy: -128.964 Base-Backbone interact. energy: 0.638 local terms energy: -117.279531 where: bonds (distance) C4'-P energy: -19.048 bonds (distance) P-C4' energy: -19.108 flat angles C4'-P-C4' energy: -24.124 flat angles P-C4'-P energy: -16.727 tors. eta vs tors. theta energy: -38.273 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: 8 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -383.330746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.330746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.699722 (E_RNA) where: Base-Base interactions energy: -258.624 where: short stacking energy: -125.500 Base-Backbone interact. energy: -0.489 local terms energy: -124.586712 where: bonds (distance) C4'-P energy: -26.298 bonds (distance) P-C4' energy: -14.340 flat angles C4'-P-C4' energy: -25.228 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: -38.299 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -393.748383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.748383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.848649 (E_RNA) where: Base-Base interactions energy: -268.353 where: short stacking energy: -130.663 Base-Backbone interact. energy: -1.463 local terms energy: -125.032058 where: bonds (distance) C4'-P energy: -19.496 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -21.326 flat angles P-C4'-P energy: -17.416 tors. eta vs tors. theta energy: -42.287 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -370.197077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.197077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.504504 (E_RNA) where: Base-Base interactions energy: -258.545 where: short stacking energy: -113.050 Base-Backbone interact. energy: -0.074 local terms energy: -111.884826 where: bonds (distance) C4'-P energy: -19.943 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -20.382 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -28.312 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: 5 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -374.312097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.312097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.634179 (E_RNA) where: Base-Base interactions energy: -262.845 where: short stacking energy: -121.649 Base-Backbone interact. energy: -0.413 local terms energy: -111.375720 where: bonds (distance) C4'-P energy: -19.037 bonds (distance) P-C4' energy: -20.254 flat angles C4'-P-C4' energy: -22.456 flat angles P-C4'-P energy: -15.179 tors. eta vs tors. theta energy: -34.450 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -349.895601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.895601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.225055 (E_RNA) where: Base-Base interactions energy: -246.508 where: short stacking energy: -102.091 Base-Backbone interact. energy: -0.144 local terms energy: -103.573925 where: bonds (distance) C4'-P energy: -16.339 bonds (distance) P-C4' energy: -19.322 flat angles C4'-P-C4' energy: -25.138 flat angles P-C4'-P energy: -11.206 tors. eta vs tors. theta energy: -31.569 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: 105 Temperature: 1.300000 Total energy: -335.641589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.641589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.948301 (E_RNA) where: Base-Base interactions energy: -224.581 where: short stacking energy: -94.774 Base-Backbone interact. energy: -0.189 local terms energy: -111.178250 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -25.418 flat angles P-C4'-P energy: -13.289 tors. eta vs tors. theta energy: -22.907 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -344.387114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.387114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.532304 (E_RNA) where: Base-Base interactions energy: -243.220 where: short stacking energy: -106.182 Base-Backbone interact. energy: -0.806 local terms energy: -100.506873 where: bonds (distance) C4'-P energy: -14.222 bonds (distance) P-C4' energy: -14.241 flat angles C4'-P-C4' energy: -27.088 flat angles P-C4'-P energy: -17.401 tors. eta vs tors. theta energy: -27.555 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: 1, replica: 7 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -415.961349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.961349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.099274 (E_RNA) where: Base-Base interactions energy: -279.485 where: short stacking energy: -123.681 Base-Backbone interact. energy: -0.116 local terms energy: -136.498922 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -26.893 flat angles P-C4'-P energy: -21.867 tors. eta vs tors. theta energy: -37.618 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -419.336020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.336020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.439004 (E_RNA) where: Base-Base interactions energy: -290.133 where: short stacking energy: -126.849 Base-Backbone interact. energy: -1.056 local terms energy: -128.249989 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -25.563 flat angles P-C4'-P energy: -17.125 tors. eta vs tors. theta energy: -37.037 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: 106 Temperature: 1.000000 Total energy: -383.354414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.354414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.549127 (E_RNA) where: Base-Base interactions energy: -265.129 where: short stacking energy: -110.119 Base-Backbone interact. energy: -0.059 local terms energy: -119.360827 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -23.118 flat angles C4'-P-C4' energy: -22.908 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -31.725 Dist. restrs. and SS energy: 1.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -395.278088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.278088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.452307 (E_RNA) where: Base-Base interactions energy: -270.788 where: short stacking energy: -121.385 Base-Backbone interact. energy: -0.780 local terms energy: -123.883954 where: bonds (distance) C4'-P energy: -16.932 bonds (distance) P-C4' energy: -23.882 flat angles C4'-P-C4' energy: -23.605 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -36.704 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: 10 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -386.291420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.291420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.422112 (E_RNA) where: Base-Base interactions energy: -265.800 where: short stacking energy: -122.546 Base-Backbone interact. energy: -0.534 local terms energy: -120.088234 where: bonds (distance) C4'-P energy: -21.529 bonds (distance) P-C4' energy: -25.555 flat angles C4'-P-C4' energy: -25.570 flat angles P-C4'-P energy: -13.137 tors. eta vs tors. theta energy: -34.297 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -367.710789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.710789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.118939 (E_RNA) where: Base-Base interactions energy: -250.440 where: short stacking energy: -107.293 Base-Backbone interact. energy: -0.102 local terms energy: -117.576975 where: bonds (distance) C4'-P energy: -24.112 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -23.528 flat angles P-C4'-P energy: -11.555 tors. eta vs tors. theta energy: -33.786 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -367.054898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.054898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.425037 (E_RNA) where: Base-Base interactions energy: -255.411 where: short stacking energy: -108.751 Base-Backbone interact. energy: -0.039 local terms energy: -111.974384 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -17.884 flat angles C4'-P-C4' energy: -24.771 flat angles P-C4'-P energy: -16.599 tors. eta vs tors. theta energy: -29.844 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: 5 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -370.778749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.778749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.793730 (E_RNA) where: Base-Base interactions energy: -250.583 where: short stacking energy: -121.095 Base-Backbone interact. energy: -0.034 local terms energy: -121.176926 where: bonds (distance) C4'-P energy: -15.436 bonds (distance) P-C4' energy: -21.984 flat angles C4'-P-C4' energy: -25.347 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -39.856 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -348.900596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.900596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.543790 (E_RNA) where: Base-Base interactions energy: -241.350 where: short stacking energy: -106.674 Base-Backbone interact. energy: -0.600 local terms energy: -107.593990 where: bonds (distance) C4'-P energy: -19.235 bonds (distance) P-C4' energy: -25.150 flat angles C4'-P-C4' energy: -20.964 flat angles P-C4'-P energy: -14.680 tors. eta vs tors. theta energy: -27.565 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -333.603274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.603274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.548897 (E_RNA) where: Base-Base interactions energy: -230.330 where: short stacking energy: -99.874 Base-Backbone interact. energy: -0.417 local terms energy: -103.801941 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -19.783 flat angles C4'-P-C4' energy: -18.524 flat angles P-C4'-P energy: -14.425 tors. eta vs tors. theta energy: -28.859 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -404.468131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.468131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.565454 (E_RNA) where: Base-Base interactions energy: -272.742 where: short stacking energy: -118.648 Base-Backbone interact. energy: -0.001 local terms energy: -131.822205 where: bonds (distance) C4'-P energy: -19.550 bonds (distance) P-C4' energy: -24.529 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -37.224 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -393.700050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.700050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.053232 (E_RNA) where: Base-Base interactions energy: -263.551 where: short stacking energy: -128.577 Base-Backbone interact. energy: -0.709 local terms energy: -129.793920 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -22.890 flat angles C4'-P-C4' energy: -27.043 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -37.728 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -412.426280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.426280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.613882 (E_RNA) where: Base-Base interactions energy: -287.554 where: short stacking energy: -126.958 Base-Backbone interact. energy: -0.228 local terms energy: -124.831675 where: bonds (distance) C4'-P energy: -18.130 bonds (distance) P-C4' energy: -21.887 flat angles C4'-P-C4' energy: -25.348 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -37.913 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: 10 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -381.031071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.031071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.148107 (E_RNA) where: Base-Base interactions energy: -257.551 where: short stacking energy: -121.289 Base-Backbone interact. energy: -0.897 local terms energy: -122.700921 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -17.890 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -17.651 tors. eta vs tors. theta energy: -32.818 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: 8 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -378.944745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.944745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.393281 (E_RNA) where: Base-Base interactions energy: -254.961 where: short stacking energy: -108.079 Base-Backbone interact. energy: -0.025 local terms energy: -124.407799 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -22.955 flat angles C4'-P-C4' energy: -24.514 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -30.805 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -370.139112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.139112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.391677 (E_RNA) where: Base-Base interactions energy: -247.614 where: short stacking energy: -104.225 Base-Backbone interact. energy: -0.087 local terms energy: -122.690275 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -21.267 flat angles P-C4'-P energy: -17.467 tors. eta vs tors. theta energy: -32.283 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -346.110029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.110029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.670784 (E_RNA) where: Base-Base interactions energy: -236.552 where: short stacking energy: -102.043 Base-Backbone interact. energy: -0.599 local terms energy: -109.519325 where: bonds (distance) C4'-P energy: -18.543 bonds (distance) P-C4' energy: -21.893 flat angles C4'-P-C4' energy: -23.706 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -25.691 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -351.744229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.744229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.253509 (E_RNA) where: Base-Base interactions energy: -239.710 where: short stacking energy: -99.688 Base-Backbone interact. energy: -0.772 local terms energy: -111.771673 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -22.836 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -22.737 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: 5 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -351.082730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.082730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.554723 (E_RNA) where: Base-Base interactions energy: -244.838 where: short stacking energy: -110.928 Base-Backbone interact. energy: -0.048 local terms energy: -106.668407 where: bonds (distance) C4'-P energy: -17.050 bonds (distance) P-C4' energy: -20.311 flat angles C4'-P-C4' energy: -18.627 flat angles P-C4'-P energy: -18.360 tors. eta vs tors. theta energy: -32.319 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -338.471562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.471562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.925692 (E_RNA) where: Base-Base interactions energy: -229.157 where: short stacking energy: -100.626 Base-Backbone interact. energy: 0.272 local terms energy: -110.040861 where: bonds (distance) C4'-P energy: -24.075 bonds (distance) P-C4' energy: -19.960 flat angles C4'-P-C4' energy: -22.794 flat angles P-C4'-P energy: -12.086 tors. eta vs tors. theta energy: -31.126 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -415.460989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.460989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.624201 (E_RNA) where: Base-Base interactions energy: -278.123 where: short stacking energy: -126.896 Base-Backbone interact. energy: -0.066 local terms energy: -137.434879 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -24.967 flat angles P-C4'-P energy: -19.012 tors. eta vs tors. theta energy: -38.732 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -391.833726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.833726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.959084 (E_RNA) where: Base-Base interactions energy: -265.097 where: short stacking energy: -115.822 Base-Backbone interact. energy: -0.603 local terms energy: -126.259499 where: bonds (distance) C4'-P energy: -24.543 bonds (distance) P-C4' energy: -25.288 flat angles C4'-P-C4' energy: -22.994 flat angles P-C4'-P energy: -17.568 tors. eta vs tors. theta energy: -35.867 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: 108 Temperature: 1.000000 Total energy: -401.874134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.874134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.980806 (E_RNA) where: Base-Base interactions energy: -278.014 where: short stacking energy: -116.263 Base-Backbone interact. energy: -0.008 local terms energy: -123.959585 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -25.078 flat angles C4'-P-C4' energy: -20.068 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -35.609 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -399.660983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.660983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.086986 (E_RNA) where: Base-Base interactions energy: -273.872 where: short stacking energy: -128.038 Base-Backbone interact. energy: -0.005 local terms energy: -126.210877 where: bonds (distance) C4'-P energy: -27.491 bonds (distance) P-C4' energy: -20.817 flat angles C4'-P-C4' energy: -26.315 flat angles P-C4'-P energy: -16.266 tors. eta vs tors. theta energy: -35.322 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: 5, replica: 4 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -372.287557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.287557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.478561 (E_RNA) where: Base-Base interactions energy: -264.274 where: short stacking energy: -107.155 Base-Backbone interact. energy: 0.026 local terms energy: -108.229838 where: bonds (distance) C4'-P energy: -19.926 bonds (distance) P-C4' energy: -21.787 flat angles C4'-P-C4' energy: -17.978 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: -29.196 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: 8 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -366.689095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.689095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.943497 (E_RNA) where: Base-Base interactions energy: -255.780 where: short stacking energy: -114.391 Base-Backbone interact. energy: 0.007 local terms energy: -111.169829 where: bonds (distance) C4'-P energy: -8.093 bonds (distance) P-C4' energy: -24.411 flat angles C4'-P-C4' energy: -26.483 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -34.050 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: 2 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -366.559482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.559482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.698018 (E_RNA) where: Base-Base interactions energy: -260.597 where: short stacking energy: -119.843 Base-Backbone interact. energy: -0.206 local terms energy: -105.894466 where: bonds (distance) C4'-P energy: -16.489 bonds (distance) P-C4' energy: -15.082 flat angles C4'-P-C4' energy: -24.514 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -30.449 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: 108 Temperature: 1.250000 Total energy: -343.613875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.613875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.890655 (E_RNA) where: Base-Base interactions energy: -234.194 where: short stacking energy: -98.790 Base-Backbone interact. energy: -0.121 local terms energy: -109.576262 where: bonds (distance) C4'-P energy: -20.809 bonds (distance) P-C4' energy: -20.064 flat angles C4'-P-C4' energy: -23.844 flat angles P-C4'-P energy: -17.314 tors. eta vs tors. theta energy: -27.545 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -344.365563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.365563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.149843 (E_RNA) where: Base-Base interactions energy: -238.778 where: short stacking energy: -103.790 Base-Backbone interact. energy: -0.053 local terms energy: -106.318316 where: bonds (distance) C4'-P energy: -18.245 bonds (distance) P-C4' energy: -19.599 flat angles C4'-P-C4' energy: -23.397 flat angles P-C4'-P energy: -18.098 tors. eta vs tors. theta energy: -26.980 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -333.124381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.124381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.447769 (E_RNA) where: Base-Base interactions energy: -232.646 where: short stacking energy: -102.087 Base-Backbone interact. energy: -0.229 local terms energy: -100.573019 where: bonds (distance) C4'-P energy: -19.409 bonds (distance) P-C4' energy: -19.068 flat angles C4'-P-C4' energy: -19.011 flat angles P-C4'-P energy: -16.323 tors. eta vs tors. theta energy: -26.761 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -417.837808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.837808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.907559 (E_RNA) where: Base-Base interactions energy: -288.997 where: short stacking energy: -124.979 Base-Backbone interact. energy: -0.082 local terms energy: -128.828367 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -25.941 flat angles C4'-P-C4' energy: -25.100 flat angles P-C4'-P energy: -13.407 tors. eta vs tors. theta energy: -40.286 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: 1 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -408.162982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.162982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.299748 (E_RNA) where: Base-Base interactions energy: -279.725 where: short stacking energy: -125.795 Base-Backbone interact. energy: -0.826 local terms energy: -127.748616 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -24.355 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: -35.825 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: 9 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -396.443349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.443349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.520938 (E_RNA) where: Base-Base interactions energy: -267.844 where: short stacking energy: -122.268 Base-Backbone interact. energy: -0.365 local terms energy: -128.312297 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -22.648 flat angles C4'-P-C4' energy: -25.195 flat angles P-C4'-P energy: -17.388 tors. eta vs tors. theta energy: -38.855 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: 10 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -404.612999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.612999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.703229 (E_RNA) where: Base-Base interactions energy: -281.700 where: short stacking energy: -126.380 Base-Backbone interact. energy: -0.003 local terms energy: -123.000314 where: bonds (distance) C4'-P energy: -21.009 bonds (distance) P-C4' energy: -19.940 flat angles C4'-P-C4' energy: -25.318 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -36.593 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: 4 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -389.962427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.962427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.980758 (E_RNA) where: Base-Base interactions energy: -272.865 where: short stacking energy: -119.337 Base-Backbone interact. energy: -0.145 local terms energy: -116.970827 where: bonds (distance) C4'-P energy: -24.174 bonds (distance) P-C4' energy: -14.306 flat angles C4'-P-C4' energy: -26.230 flat angles P-C4'-P energy: -14.551 tors. eta vs tors. theta energy: -37.710 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: 6, replica: 2 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -371.080760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.080760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.635412 (E_RNA) where: Base-Base interactions energy: -246.058 where: short stacking energy: -111.484 Base-Backbone interact. energy: -0.035 local terms energy: -125.542560 where: bonds (distance) C4'-P energy: -20.088 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -24.658 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: -34.851 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -361.174151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.174151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.600224 (E_RNA) where: Base-Base interactions energy: -255.322 where: short stacking energy: -113.307 Base-Backbone interact. energy: -0.146 local terms energy: -106.132468 where: bonds (distance) C4'-P energy: -16.648 bonds (distance) P-C4' energy: -19.019 flat angles C4'-P-C4' energy: -23.317 flat angles P-C4'-P energy: -11.798 tors. eta vs tors. theta energy: -35.351 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -347.831642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.831642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.988893 (E_RNA) where: Base-Base interactions energy: -245.148 where: short stacking energy: -105.349 Base-Backbone interact. energy: 0.186 local terms energy: -103.026021 where: bonds (distance) C4'-P energy: -20.503 bonds (distance) P-C4' energy: -18.452 flat angles C4'-P-C4' energy: -23.113 flat angles P-C4'-P energy: -16.881 tors. eta vs tors. theta energy: -24.077 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -334.941289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.941289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.046131 (E_RNA) where: Base-Base interactions energy: -237.562 where: short stacking energy: -110.860 Base-Backbone interact. energy: 2.106 local terms energy: -99.590198 where: bonds (distance) C4'-P energy: -22.779 bonds (distance) P-C4' energy: -14.315 flat angles C4'-P-C4' energy: -11.745 flat angles P-C4'-P energy: -17.361 tors. eta vs tors. theta energy: -33.390 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: 10, replica: 5 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -346.171324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.171324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.380266 (E_RNA) where: Base-Base interactions energy: -259.197 where: short stacking energy: -112.535 Base-Backbone interact. energy: -2.225 local terms energy: -84.958899 where: bonds (distance) C4'-P energy: -11.149 bonds (distance) P-C4' energy: -14.505 flat angles C4'-P-C4' energy: -18.395 flat angles P-C4'-P energy: -13.418 tors. eta vs tors. theta energy: -27.492 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: 1 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -411.213666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.213666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.633082 (E_RNA) where: Base-Base interactions energy: -277.273 where: short stacking energy: -130.602 Base-Backbone interact. energy: -0.102 local terms energy: -134.258030 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -22.285 flat angles C4'-P-C4' energy: -27.612 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: -39.483 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: 2, replica: 7 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -419.093961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.093961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.180268 (E_RNA) where: Base-Base interactions energy: -284.307 where: short stacking energy: -135.979 Base-Backbone interact. energy: -1.647 local terms energy: -133.225891 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -24.834 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -39.256 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: 110 Temperature: 1.000000 Total energy: -407.532002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.532002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.658388 (E_RNA) where: Base-Base interactions energy: -273.228 where: short stacking energy: -118.408 Base-Backbone interact. energy: -0.242 local terms energy: -134.188283 where: bonds (distance) C4'-P energy: -25.844 bonds (distance) P-C4' energy: -23.494 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -13.883 tors. eta vs tors. theta energy: -40.749 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: 9 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -383.759696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.759696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.880714 (E_RNA) where: Base-Base interactions energy: -266.418 where: short stacking energy: -128.132 Base-Backbone interact. energy: -0.079 local terms energy: -117.384054 where: bonds (distance) C4'-P energy: -21.781 bonds (distance) P-C4' energy: -17.428 flat angles C4'-P-C4' energy: -26.756 flat angles P-C4'-P energy: -15.018 tors. eta vs tors. theta energy: -36.401 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -392.569676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.569676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.892247 (E_RNA) where: Base-Base interactions energy: -273.015 where: short stacking energy: -126.444 Base-Backbone interact. energy: -0.074 local terms energy: -119.803457 where: bonds (distance) C4'-P energy: -15.812 bonds (distance) P-C4' energy: -17.458 flat angles C4'-P-C4' energy: -25.475 flat angles P-C4'-P energy: -19.835 tors. eta vs tors. theta energy: -41.223 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -378.941553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.941553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.177925 (E_RNA) where: Base-Base interactions energy: -266.973 where: short stacking energy: -117.224 Base-Backbone interact. energy: -0.005 local terms energy: -112.199549 where: bonds (distance) C4'-P energy: -19.461 bonds (distance) P-C4' energy: -22.076 flat angles C4'-P-C4' energy: -22.507 flat angles P-C4'-P energy: -16.502 tors. eta vs tors. theta energy: -31.653 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -361.247016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.247016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.821254 (E_RNA) where: Base-Base interactions energy: -245.111 where: short stacking energy: -112.569 Base-Backbone interact. energy: -0.026 local terms energy: -116.684480 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -21.217 flat angles C4'-P-C4' energy: -23.168 flat angles P-C4'-P energy: -14.849 tors. eta vs tors. theta energy: -31.455 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -356.953922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.953922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.710471 (E_RNA) where: Base-Base interactions energy: -252.407 where: short stacking energy: -110.281 Base-Backbone interact. energy: -0.258 local terms energy: -105.045028 where: bonds (distance) C4'-P energy: -21.889 bonds (distance) P-C4' energy: -23.910 flat angles C4'-P-C4' energy: -16.077 flat angles P-C4'-P energy: -14.129 tors. eta vs tors. theta energy: -29.041 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -351.986418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.986418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.085810 (E_RNA) where: Base-Base interactions energy: -237.885 where: short stacking energy: -96.945 Base-Backbone interact. energy: -1.042 local terms energy: -113.159564 where: bonds (distance) C4'-P energy: -19.561 bonds (distance) P-C4' energy: -22.361 flat angles C4'-P-C4' energy: -21.202 flat angles P-C4'-P energy: -16.929 tors. eta vs tors. theta energy: -33.105 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: 6 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -327.985484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.985484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.376059 (E_RNA) where: Base-Base interactions energy: -229.305 where: short stacking energy: -95.873 Base-Backbone interact. energy: -0.049 local terms energy: -99.021974 where: bonds (distance) C4'-P energy: -16.362 bonds (distance) P-C4' energy: -19.596 flat angles C4'-P-C4' energy: -19.579 flat angles P-C4'-P energy: -19.037 tors. eta vs tors. theta energy: -24.448 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: 111 Temperature: 0.900000 Total energy: -421.513690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.513690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.634714 (E_RNA) where: Base-Base interactions energy: -290.368 where: short stacking energy: -132.824 Base-Backbone interact. energy: -0.002 local terms energy: -131.264581 where: bonds (distance) C4'-P energy: -22.830 bonds (distance) P-C4' energy: -25.932 flat angles C4'-P-C4' energy: -22.077 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -39.328 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -402.921526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.921526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.055774 (E_RNA) where: Base-Base interactions energy: -277.696 where: short stacking energy: -128.536 Base-Backbone interact. energy: -0.016 local terms energy: -125.343508 where: bonds (distance) C4'-P energy: -22.634 bonds (distance) P-C4' energy: -19.331 flat angles C4'-P-C4' energy: -25.180 flat angles P-C4'-P energy: -19.107 tors. eta vs tors. theta energy: -39.091 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -409.926621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.926621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.407346 (E_RNA) where: Base-Base interactions energy: -272.302 where: short stacking energy: -125.280 Base-Backbone interact. energy: -0.123 local terms energy: -137.982251 where: bonds (distance) C4'-P energy: -22.580 bonds (distance) P-C4' energy: -26.784 flat angles C4'-P-C4' energy: -29.126 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -38.751 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: 4, replica: 2 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -404.663489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.663489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.834903 (E_RNA) where: Base-Base interactions energy: -271.432 where: short stacking energy: -124.766 Base-Backbone interact. energy: -0.002 local terms energy: -133.401063 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -20.476 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -19.913 tors. eta vs tors. theta energy: -38.643 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: 9 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -385.032496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.032496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.180846 (E_RNA) where: Base-Base interactions energy: -262.768 where: short stacking energy: -110.233 Base-Backbone interact. energy: -0.100 local terms energy: -122.312680 where: bonds (distance) C4'-P energy: -20.667 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -24.892 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -32.133 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -378.053431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.053431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.322044 (E_RNA) where: Base-Base interactions energy: -251.818 where: short stacking energy: -120.111 Base-Backbone interact. energy: -0.331 local terms energy: -126.173820 where: bonds (distance) C4'-P energy: -22.105 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -25.469 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -32.840 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -352.369181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.369181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.787776 (E_RNA) where: Base-Base interactions energy: -251.680 where: short stacking energy: -114.097 Base-Backbone interact. energy: -1.228 local terms energy: -99.880027 where: bonds (distance) C4'-P energy: -19.725 bonds (distance) P-C4' energy: -15.743 flat angles C4'-P-C4' energy: -22.185 flat angles P-C4'-P energy: -12.187 tors. eta vs tors. theta energy: -30.039 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: 5 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -360.733615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.733615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.970909 (E_RNA) where: Base-Base interactions energy: -246.523 where: short stacking energy: -107.021 Base-Backbone interact. energy: -0.074 local terms energy: -114.374510 where: bonds (distance) C4'-P energy: -23.210 bonds (distance) P-C4' energy: -21.187 flat angles C4'-P-C4' energy: -23.380 flat angles P-C4'-P energy: -14.682 tors. eta vs tors. theta energy: -31.916 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -339.276089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.276089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.769593 (E_RNA) where: Base-Base interactions energy: -238.394 where: short stacking energy: -112.677 Base-Backbone interact. energy: -0.044 local terms energy: -101.331780 where: bonds (distance) C4'-P energy: -13.117 bonds (distance) P-C4' energy: -20.120 flat angles C4'-P-C4' energy: -22.684 flat angles P-C4'-P energy: -16.896 tors. eta vs tors. theta energy: -28.515 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: 10, replica: 6 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -335.530610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.530610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.639247 (E_RNA) where: Base-Base interactions energy: -229.055 where: short stacking energy: -101.344 Base-Backbone interact. energy: -0.066 local terms energy: -106.518517 where: bonds (distance) C4'-P energy: -18.817 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -17.948 flat angles P-C4'-P energy: -13.588 tors. eta vs tors. theta energy: -32.890 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -404.237971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.237971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.402957 (E_RNA) where: Base-Base interactions energy: -276.474 where: short stacking energy: -124.215 Base-Backbone interact. energy: -0.217 local terms energy: -127.711659 where: bonds (distance) C4'-P energy: -18.266 bonds (distance) P-C4' energy: -20.453 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -37.528 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -404.990937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.990937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.234556 (E_RNA) where: Base-Base interactions energy: -272.133 where: short stacking energy: -126.736 Base-Backbone interact. energy: -0.246 local terms energy: -132.856362 where: bonds (distance) C4'-P energy: -27.246 bonds (distance) P-C4' energy: -23.794 flat angles C4'-P-C4' energy: -27.565 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -35.413 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -399.668864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.668864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.781491 (E_RNA) where: Base-Base interactions energy: -277.999 where: short stacking energy: -127.418 Base-Backbone interact. energy: -0.004 local terms energy: -121.779318 where: bonds (distance) C4'-P energy: -17.752 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -23.718 flat angles P-C4'-P energy: -18.012 tors. eta vs tors. theta energy: -38.580 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -396.155236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.155236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.748170 (E_RNA) where: Base-Base interactions energy: -275.783 where: short stacking energy: -118.627 Base-Backbone interact. energy: -0.004 local terms energy: -120.960629 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -19.307 flat angles C4'-P-C4' energy: -21.790 flat angles P-C4'-P energy: -15.346 tors. eta vs tors. theta energy: -37.943 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -387.305790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.305790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.425686 (E_RNA) where: Base-Base interactions energy: -263.016 where: short stacking energy: -111.921 Base-Backbone interact. energy: -0.559 local terms energy: -123.850870 where: bonds (distance) C4'-P energy: -23.760 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -26.620 flat angles P-C4'-P energy: -14.116 tors. eta vs tors. theta energy: -36.479 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: 9 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -380.390044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.390044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.565939 (E_RNA) where: Base-Base interactions energy: -257.641 where: short stacking energy: -114.593 Base-Backbone interact. energy: -0.599 local terms energy: -122.325951 where: bonds (distance) C4'-P energy: -18.457 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -22.715 flat angles P-C4'-P energy: -19.612 tors. eta vs tors. theta energy: -35.861 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -346.952039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.952039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.357757 (E_RNA) where: Base-Base interactions energy: -244.396 where: short stacking energy: -104.216 Base-Backbone interact. energy: -0.060 local terms energy: -102.902153 where: bonds (distance) C4'-P energy: -14.747 bonds (distance) P-C4' energy: -20.329 flat angles C4'-P-C4' energy: -25.847 flat angles P-C4'-P energy: -13.017 tors. eta vs tors. theta energy: -28.963 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -359.113304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.113304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.507853 (E_RNA) where: Base-Base interactions energy: -236.983 where: short stacking energy: -96.794 Base-Backbone interact. energy: -0.389 local terms energy: -122.135152 where: bonds (distance) C4'-P energy: -20.122 bonds (distance) P-C4' energy: -22.211 flat angles C4'-P-C4' energy: -25.611 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -32.958 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -338.618593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.618593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.997784 (E_RNA) where: Base-Base interactions energy: -235.584 where: short stacking energy: -103.429 Base-Backbone interact. energy: -0.026 local terms energy: -103.388014 where: bonds (distance) C4'-P energy: -17.137 bonds (distance) P-C4' energy: -19.741 flat angles C4'-P-C4' energy: -23.553 flat angles P-C4'-P energy: -16.519 tors. eta vs tors. theta energy: -26.437 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: 112 Temperature: 1.350000 Total energy: -357.203337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.203337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.627754 (E_RNA) where: Base-Base interactions energy: -247.387 where: short stacking energy: -105.360 Base-Backbone interact. energy: -0.160 local terms energy: -110.081351 where: bonds (distance) C4'-P energy: -19.400 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -23.668 flat angles P-C4'-P energy: -10.597 tors. eta vs tors. theta energy: -32.214 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: 10 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -419.279789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.279789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.489322 (E_RNA) where: Base-Base interactions energy: -281.729 where: short stacking energy: -131.835 Base-Backbone interact. energy: -0.034 local terms energy: -137.726689 where: bonds (distance) C4'-P energy: -25.305 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -26.432 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -41.485 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -416.421917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.421917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.680310 (E_RNA) where: Base-Base interactions energy: -287.552 where: short stacking energy: -133.908 Base-Backbone interact. energy: -0.808 local terms energy: -128.320237 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -21.701 flat angles C4'-P-C4' energy: -25.373 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -37.511 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -392.175703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.175703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.483178 (E_RNA) where: Base-Base interactions energy: -265.892 where: short stacking energy: -115.700 Base-Backbone interact. energy: 0.053 local terms energy: -126.644139 where: bonds (distance) C4'-P energy: -19.546 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -27.321 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -33.248 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: 7 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -394.067481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.067481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.193809 (E_RNA) where: Base-Base interactions energy: -272.221 where: short stacking energy: -124.756 Base-Backbone interact. energy: -0.018 local terms energy: -121.955164 where: bonds (distance) C4'-P energy: -24.840 bonds (distance) P-C4' energy: -17.336 flat angles C4'-P-C4' energy: -27.096 flat angles P-C4'-P energy: -16.788 tors. eta vs tors. theta energy: -35.896 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: 113 Temperature: 1.100000 Total energy: -393.768985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.768985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.174078 (E_RNA) where: Base-Base interactions energy: -269.326 where: short stacking energy: -126.310 Base-Backbone interact. energy: -0.030 local terms energy: -124.818398 where: bonds (distance) C4'-P energy: -21.641 bonds (distance) P-C4' energy: -24.687 flat angles C4'-P-C4' energy: -25.374 flat angles P-C4'-P energy: -16.186 tors. eta vs tors. theta energy: -36.931 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -356.544407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.544407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.711399 (E_RNA) where: Base-Base interactions energy: -243.245 where: short stacking energy: -106.590 Base-Backbone interact. energy: -0.541 local terms energy: -112.925603 where: bonds (distance) C4'-P energy: -18.170 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -20.129 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -30.829 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: 9 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -363.709943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.709943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.792726 (E_RNA) where: Base-Base interactions energy: -251.297 where: short stacking energy: -109.099 Base-Backbone interact. energy: -0.121 local terms energy: -112.375102 where: bonds (distance) C4'-P energy: -16.400 bonds (distance) P-C4' energy: -21.336 flat angles C4'-P-C4' energy: -25.393 flat angles P-C4'-P energy: -14.718 tors. eta vs tors. theta energy: -34.527 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -351.812576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.812576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.479453 (E_RNA) where: Base-Base interactions energy: -232.561 where: short stacking energy: -107.081 Base-Backbone interact. energy: -0.506 local terms energy: -119.412565 where: bonds (distance) C4'-P energy: -16.424 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -27.859 flat angles P-C4'-P energy: -14.176 tors. eta vs tors. theta energy: -37.210 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -352.926886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.926886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.610969 (E_RNA) where: Base-Base interactions energy: -235.342 where: short stacking energy: -101.526 Base-Backbone interact. energy: -0.095 local terms energy: -118.173966 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -23.924 flat angles C4'-P-C4' energy: -23.801 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: -26.554 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -325.538562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.538562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.887721 (E_RNA) where: Base-Base interactions energy: -227.703 where: short stacking energy: -105.906 Base-Backbone interact. energy: -0.133 local terms energy: -98.052042 where: bonds (distance) C4'-P energy: -19.666 bonds (distance) P-C4' energy: -8.403 flat angles C4'-P-C4' energy: -25.376 flat angles P-C4'-P energy: -15.330 tors. eta vs tors. theta energy: -29.277 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: 1, replica: 2 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -423.691253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.691253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.691253 (E_RNA) where: Base-Base interactions energy: -291.122 where: short stacking energy: -132.351 Base-Backbone interact. energy: -0.014 local terms energy: -132.555148 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -24.517 flat angles P-C4'-P energy: -19.011 tors. eta vs tors. theta energy: -39.617 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: 114 Temperature: 0.950000 Total energy: -419.182616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.182616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.295473 (E_RNA) where: Base-Base interactions energy: -287.752 where: short stacking energy: -129.103 Base-Backbone interact. energy: 0.858 local terms energy: -132.400701 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -25.489 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -38.803 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -403.270368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.270368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.498135 (E_RNA) where: Base-Base interactions energy: -284.505 where: short stacking energy: -115.589 Base-Backbone interact. energy: -0.017 local terms energy: -118.975965 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -24.518 flat angles P-C4'-P energy: -15.278 tors. eta vs tors. theta energy: -33.768 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -392.524185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.524185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.912832 (E_RNA) where: Base-Base interactions energy: -264.268 where: short stacking energy: -109.715 Base-Backbone interact. energy: -0.779 local terms energy: -127.865847 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -25.043 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -15.739 tors. eta vs tors. theta energy: -35.244 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -395.695367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.695367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.969412 (E_RNA) where: Base-Base interactions energy: -271.642 where: short stacking energy: -123.872 Base-Backbone interact. energy: -0.001 local terms energy: -124.326940 where: bonds (distance) C4'-P energy: -18.999 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -25.433 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -37.575 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -378.179537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.179537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.541847 (E_RNA) where: Base-Base interactions energy: -254.406 where: short stacking energy: -120.865 Base-Backbone interact. energy: -0.001 local terms energy: -124.134035 where: bonds (distance) C4'-P energy: -21.761 bonds (distance) P-C4' energy: -24.784 flat angles C4'-P-C4' energy: -23.295 flat angles P-C4'-P energy: -15.219 tors. eta vs tors. theta energy: -39.074 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -340.337534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.337534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.610117 (E_RNA) where: Base-Base interactions energy: -236.949 where: short stacking energy: -98.509 Base-Backbone interact. energy: -0.802 local terms energy: -102.859401 where: bonds (distance) C4'-P energy: -15.217 bonds (distance) P-C4' energy: -17.415 flat angles C4'-P-C4' energy: -23.378 flat angles P-C4'-P energy: -18.751 tors. eta vs tors. theta energy: -28.098 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: 9 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -350.974656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.974656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.223517 (E_RNA) where: Base-Base interactions energy: -241.335 where: short stacking energy: -103.820 Base-Backbone interact. energy: -0.177 local terms energy: -109.712105 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -20.586 flat angles C4'-P-C4' energy: -17.237 flat angles P-C4'-P energy: -16.414 tors. eta vs tors. theta energy: -32.949 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: 8 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -352.097393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.097393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.127128 (E_RNA) where: Base-Base interactions energy: -239.189 where: short stacking energy: -106.915 Base-Backbone interact. energy: -0.008 local terms energy: -112.930755 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -22.345 flat angles C4'-P-C4' energy: -23.129 flat angles P-C4'-P energy: -11.156 tors. eta vs tors. theta energy: -32.893 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: 10, replica: 5 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -324.106794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.106794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.270687 (E_RNA) where: Base-Base interactions energy: -218.518 where: short stacking energy: -90.863 Base-Backbone interact. energy: -0.425 local terms energy: -105.328385 where: bonds (distance) C4'-P energy: -19.005 bonds (distance) P-C4' energy: -18.333 flat angles C4'-P-C4' energy: -22.399 flat angles P-C4'-P energy: -20.288 tors. eta vs tors. theta energy: -25.304 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: 2 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -417.823050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.823050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.952923 (E_RNA) where: Base-Base interactions energy: -286.047 where: short stacking energy: -130.416 Base-Backbone interact. energy: -0.002 local terms energy: -131.904356 where: bonds (distance) C4'-P energy: -20.477 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -25.785 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -39.435 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -412.067038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.067038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.836580 (E_RNA) where: Base-Base interactions energy: -287.694 where: short stacking energy: -126.321 Base-Backbone interact. energy: 0.506 local terms energy: -125.648836 where: bonds (distance) C4'-P energy: -22.241 bonds (distance) P-C4' energy: -20.299 flat angles C4'-P-C4' energy: -27.915 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -36.054 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -402.578044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.578044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.772193 (E_RNA) where: Base-Base interactions energy: -278.404 where: short stacking energy: -126.900 Base-Backbone interact. energy: 0.074 local terms energy: -124.442191 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -19.585 flat angles C4'-P-C4' energy: -23.428 flat angles P-C4'-P energy: -18.168 tors. eta vs tors. theta energy: -39.410 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -394.536994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.536994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.701344 (E_RNA) where: Base-Base interactions energy: -272.676 where: short stacking energy: -124.122 Base-Backbone interact. energy: -0.001 local terms energy: -122.024054 where: bonds (distance) C4'-P energy: -19.355 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -19.406 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: -37.659 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -389.548664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.548664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.155833 (E_RNA) where: Base-Base interactions energy: -261.890 where: short stacking energy: -124.421 Base-Backbone interact. energy: -1.508 local terms energy: -126.757298 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -23.209 flat angles C4'-P-C4' energy: -25.111 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -38.532 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -371.183888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.183888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.482213 (E_RNA) where: Base-Base interactions energy: -240.702 where: short stacking energy: -108.047 Base-Backbone interact. energy: -0.004 local terms energy: -130.775693 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -26.166 flat angles P-C4'-P energy: -13.847 tors. eta vs tors. theta energy: -37.089 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -358.427810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.427810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.531373 (E_RNA) where: Base-Base interactions energy: -249.874 where: short stacking energy: -99.681 Base-Backbone interact. energy: -0.428 local terms energy: -108.228602 where: bonds (distance) C4'-P energy: -16.778 bonds (distance) P-C4' energy: -28.725 flat angles C4'-P-C4' energy: -21.780 flat angles P-C4'-P energy: -11.823 tors. eta vs tors. theta energy: -29.123 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -350.370618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.370618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.567176 (E_RNA) where: Base-Base interactions energy: -253.085 where: short stacking energy: -99.752 Base-Backbone interact. energy: -0.645 local terms energy: -96.836642 where: bonds (distance) C4'-P energy: -21.598 bonds (distance) P-C4' energy: -13.308 flat angles C4'-P-C4' energy: -21.924 flat angles P-C4'-P energy: -11.615 tors. eta vs tors. theta energy: -28.391 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: 9 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -332.254699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.254699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.648867 (E_RNA) where: Base-Base interactions energy: -240.943 where: short stacking energy: -99.415 Base-Backbone interact. energy: -0.490 local terms energy: -91.216435 where: bonds (distance) C4'-P energy: -17.182 bonds (distance) P-C4' energy: -12.877 flat angles C4'-P-C4' energy: -19.029 flat angles P-C4'-P energy: -15.656 tors. eta vs tors. theta energy: -26.473 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -329.961033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.961033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.144968 (E_RNA) where: Base-Base interactions energy: -221.472 where: short stacking energy: -96.717 Base-Backbone interact. energy: -0.539 local terms energy: -108.133786 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -20.499 flat angles C4'-P-C4' energy: -22.984 flat angles P-C4'-P energy: -15.975 tors. eta vs tors. theta energy: -26.813 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: 10 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -422.625630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.625630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.054845 (E_RNA) where: Base-Base interactions energy: -284.459 where: short stacking energy: -130.587 Base-Backbone interact. energy: -0.742 local terms energy: -137.853666 where: bonds (distance) C4'-P energy: -25.007 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -27.011 flat angles P-C4'-P energy: -20.203 tors. eta vs tors. theta energy: -39.304 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -409.539746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.539746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.653253 (E_RNA) where: Base-Base interactions energy: -280.572 where: short stacking energy: -122.898 Base-Backbone interact. energy: -0.000 local terms energy: -129.080416 where: bonds (distance) C4'-P energy: -22.072 bonds (distance) P-C4' energy: -20.078 flat angles C4'-P-C4' energy: -26.313 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -38.563 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: 7 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -406.795640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.795640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.956726 (E_RNA) where: Base-Base interactions energy: -273.600 where: short stacking energy: -123.584 Base-Backbone interact. energy: -0.281 local terms energy: -133.076634 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -29.557 flat angles C4'-P-C4' energy: -22.573 flat angles P-C4'-P energy: -16.164 tors. eta vs tors. theta energy: -39.230 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: 1 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -400.723361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.723361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.805295 (E_RNA) where: Base-Base interactions energy: -279.468 where: short stacking energy: -137.962 Base-Backbone interact. energy: -0.252 local terms energy: -121.085144 where: bonds (distance) C4'-P energy: -14.645 bonds (distance) P-C4' energy: -22.890 flat angles C4'-P-C4' energy: -27.134 flat angles P-C4'-P energy: -16.549 tors. eta vs tors. theta energy: -39.868 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: 4 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -395.641014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.641014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.768337 (E_RNA) where: Base-Base interactions energy: -267.834 where: short stacking energy: -123.445 Base-Backbone interact. energy: -0.816 local terms energy: -127.118040 where: bonds (distance) C4'-P energy: -22.303 bonds (distance) P-C4' energy: -23.558 flat angles C4'-P-C4' energy: -25.563 flat angles P-C4'-P energy: -16.903 tors. eta vs tors. theta energy: -38.791 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: 3 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -376.287400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.287400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.453515 (E_RNA) where: Base-Base interactions energy: -255.928 where: short stacking energy: -111.122 Base-Backbone interact. energy: -0.257 local terms energy: -120.268212 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -19.626 flat angles C4'-P-C4' energy: -26.769 flat angles P-C4'-P energy: -19.497 tors. eta vs tors. theta energy: -31.765 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -370.050286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.050286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.144238 (E_RNA) where: Base-Base interactions energy: -259.073 where: short stacking energy: -112.027 Base-Backbone interact. energy: -0.736 local terms energy: -110.334814 where: bonds (distance) C4'-P energy: -16.608 bonds (distance) P-C4' energy: -22.046 flat angles C4'-P-C4' energy: -23.196 flat angles P-C4'-P energy: -16.001 tors. eta vs tors. theta energy: -32.484 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -355.955325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.955325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.569757 (E_RNA) where: Base-Base interactions energy: -241.098 where: short stacking energy: -97.431 Base-Backbone interact. energy: -1.062 local terms energy: -114.410071 where: bonds (distance) C4'-P energy: -23.657 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -23.846 flat angles P-C4'-P energy: -17.548 tors. eta vs tors. theta energy: -26.796 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -329.191006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.191006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.263330 (E_RNA) where: Base-Base interactions energy: -228.057 where: short stacking energy: -99.396 Base-Backbone interact. energy: -0.310 local terms energy: -100.895709 where: bonds (distance) C4'-P energy: -18.552 bonds (distance) P-C4' energy: -8.752 flat angles C4'-P-C4' energy: -26.978 flat angles P-C4'-P energy: -16.631 tors. eta vs tors. theta energy: -29.983 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: 5 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -344.404665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.404665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.521679 (E_RNA) where: Base-Base interactions energy: -236.806 where: short stacking energy: -100.789 Base-Backbone interact. energy: -0.253 local terms energy: -107.462577 where: bonds (distance) C4'-P energy: -17.391 bonds (distance) P-C4' energy: -19.686 flat angles C4'-P-C4' energy: -23.900 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -28.370 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -415.302714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.302714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.387028 (E_RNA) where: Base-Base interactions energy: -280.438 where: short stacking energy: -127.653 Base-Backbone interact. energy: -0.001 local terms energy: -134.948260 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -23.392 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -36.388 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: 117 Temperature: 0.950000 Total energy: -403.442088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.442088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.832160 (E_RNA) where: Base-Base interactions energy: -270.848 where: short stacking energy: -130.494 Base-Backbone interact. energy: -0.069 local terms energy: -132.914787 where: bonds (distance) C4'-P energy: -21.527 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -27.611 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: -40.251 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: 3, replica: 2 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -400.903537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.903537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.141116 (E_RNA) where: Base-Base interactions energy: -271.707 where: short stacking energy: -119.318 Base-Backbone interact. energy: -0.768 local terms energy: -128.666261 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -26.797 flat angles P-C4'-P energy: -16.554 tors. eta vs tors. theta energy: -37.200 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -393.956029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.956029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.481144 (E_RNA) where: Base-Base interactions energy: -264.869 where: short stacking energy: -120.094 Base-Backbone interact. energy: -0.076 local terms energy: -129.536675 where: bonds (distance) C4'-P energy: -24.903 bonds (distance) P-C4' energy: -19.125 flat angles C4'-P-C4' energy: -24.404 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -38.708 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: 1 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -386.070451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.070451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.611984 (E_RNA) where: Base-Base interactions energy: -261.817 where: short stacking energy: -125.756 Base-Backbone interact. energy: -0.033 local terms energy: -124.761772 where: bonds (distance) C4'-P energy: -21.534 bonds (distance) P-C4' energy: -19.473 flat angles C4'-P-C4' energy: -27.160 flat angles P-C4'-P energy: -18.240 tors. eta vs tors. theta energy: -38.355 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -372.635326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.635326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.795730 (E_RNA) where: Base-Base interactions energy: -255.448 where: short stacking energy: -115.528 Base-Backbone interact. energy: 1.003 local terms energy: -118.351695 where: bonds (distance) C4'-P energy: -17.144 bonds (distance) P-C4' energy: -21.186 flat angles C4'-P-C4' energy: -27.398 flat angles P-C4'-P energy: -17.930 tors. eta vs tors. theta energy: -34.693 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: 8 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -364.079951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.079951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.241965 (E_RNA) where: Base-Base interactions energy: -260.984 where: short stacking energy: -106.801 Base-Backbone interact. energy: -0.504 local terms energy: -102.754492 where: bonds (distance) C4'-P energy: -20.512 bonds (distance) P-C4' energy: -19.482 flat angles C4'-P-C4' energy: -20.460 flat angles P-C4'-P energy: -15.942 tors. eta vs tors. theta energy: -26.357 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: 9 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -346.827081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.827081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.139108 (E_RNA) where: Base-Base interactions energy: -234.381 where: short stacking energy: -102.651 Base-Backbone interact. energy: -0.263 local terms energy: -112.495664 where: bonds (distance) C4'-P energy: -19.230 bonds (distance) P-C4' energy: -20.750 flat angles C4'-P-C4' energy: -27.933 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -25.490 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: 6 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -354.200003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.200003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.505212 (E_RNA) where: Base-Base interactions energy: -241.462 where: short stacking energy: -111.379 Base-Backbone interact. energy: -0.003 local terms energy: -113.039800 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -22.199 flat angles C4'-P-C4' energy: -23.352 flat angles P-C4'-P energy: -14.499 tors. eta vs tors. theta energy: -31.093 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: 5 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -335.939472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.939472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.265313 (E_RNA) where: Base-Base interactions energy: -223.023 where: short stacking energy: -92.413 Base-Backbone interact. energy: -0.034 local terms energy: -113.208150 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -23.055 flat angles P-C4'-P energy: -13.945 tors. eta vs tors. theta energy: -28.083 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: 10 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -418.259106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.259106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.433238 (E_RNA) where: Base-Base interactions energy: -288.428 where: short stacking energy: -129.497 Base-Backbone interact. energy: -0.000 local terms energy: -130.004430 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -18.589 flat angles C4'-P-C4' energy: -25.702 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -40.154 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: 7 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -397.450360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.450360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.042072 (E_RNA) where: Base-Base interactions energy: -273.680 where: short stacking energy: -130.668 Base-Backbone interact. energy: -0.285 local terms energy: -124.077364 where: bonds (distance) C4'-P energy: -16.594 bonds (distance) P-C4' energy: -23.931 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -18.547 tors. eta vs tors. theta energy: -35.675 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -409.655104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.655104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.998911 (E_RNA) where: Base-Base interactions energy: -275.256 where: short stacking energy: -132.476 Base-Backbone interact. energy: -0.017 local terms energy: -134.725332 where: bonds (distance) C4'-P energy: -22.705 bonds (distance) P-C4' energy: -26.400 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -37.094 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -390.828543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.828543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.015746 (E_RNA) where: Base-Base interactions energy: -269.533 where: short stacking energy: -103.516 Base-Backbone interact. energy: -0.225 local terms energy: -121.257191 where: bonds (distance) C4'-P energy: -26.389 bonds (distance) P-C4' energy: -25.253 flat angles C4'-P-C4' energy: -24.797 flat angles P-C4'-P energy: -12.796 tors. eta vs tors. theta energy: -32.022 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: 1 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -374.418821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.418821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.068903 (E_RNA) where: Base-Base interactions energy: -256.676 where: short stacking energy: -120.639 Base-Backbone interact. energy: -0.048 local terms energy: -118.344389 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -21.907 flat angles C4'-P-C4' energy: -25.104 flat angles P-C4'-P energy: -14.122 tors. eta vs tors. theta energy: -34.443 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: 6, replica: 3 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -379.695695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.695695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.776380 (E_RNA) where: Base-Base interactions energy: -255.459 where: short stacking energy: -118.974 Base-Backbone interact. energy: -0.218 local terms energy: -124.099366 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -26.182 flat angles P-C4'-P energy: -15.711 tors. eta vs tors. theta energy: -34.562 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -377.032986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.032986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.731296 (E_RNA) where: Base-Base interactions energy: -251.109 where: short stacking energy: -108.288 Base-Backbone interact. energy: -0.806 local terms energy: -125.816690 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -24.257 flat angles C4'-P-C4' energy: -24.942 flat angles P-C4'-P energy: -19.590 tors. eta vs tors. theta energy: -34.485 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: 8 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -352.446608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.446608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.930498 (E_RNA) where: Base-Base interactions energy: -245.930 where: short stacking energy: -111.821 Base-Backbone interact. energy: -0.550 local terms energy: -106.449876 where: bonds (distance) C4'-P energy: -19.482 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -23.335 flat angles P-C4'-P energy: -10.244 tors. eta vs tors. theta energy: -29.272 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: 5 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -344.038799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.038799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.396448 (E_RNA) where: Base-Base interactions energy: -228.697 where: short stacking energy: -97.740 Base-Backbone interact. energy: -0.544 local terms energy: -115.155313 where: bonds (distance) C4'-P energy: -16.829 bonds (distance) P-C4' energy: -22.053 flat angles C4'-P-C4' energy: -26.758 flat angles P-C4'-P energy: -19.474 tors. eta vs tors. theta energy: -30.042 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: 6 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -334.706431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.706431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.924686 (E_RNA) where: Base-Base interactions energy: -227.975 where: short stacking energy: -104.769 Base-Backbone interact. energy: -0.220 local terms energy: -106.730178 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -21.363 flat angles C4'-P-C4' energy: -23.550 flat angles P-C4'-P energy: -13.665 tors. eta vs tors. theta energy: -27.821 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: 10 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -415.224861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.224861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.532440 (E_RNA) where: Base-Base interactions energy: -288.305 where: short stacking energy: -132.964 Base-Backbone interact. energy: -0.021 local terms energy: -127.206073 where: bonds (distance) C4'-P energy: -19.876 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -24.745 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -36.383 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: 7 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -409.714147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.714147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.813177 (E_RNA) where: Base-Base interactions energy: -278.289 where: short stacking energy: -126.601 Base-Backbone interact. energy: -0.653 local terms energy: -130.871149 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -23.917 flat angles C4'-P-C4' energy: -25.478 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -38.881 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: 119 Temperature: 1.000000 Total energy: -419.362603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.362603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.384871 (E_RNA) where: Base-Base interactions energy: -284.551 where: short stacking energy: -128.606 Base-Backbone interact. energy: -0.430 local terms energy: -134.404482 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -22.247 flat angles C4'-P-C4' energy: -26.179 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -37.482 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: 1 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -393.299699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.299699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.469272 (E_RNA) where: Base-Base interactions energy: -263.102 where: short stacking energy: -121.451 Base-Backbone interact. energy: -0.018 local terms energy: -130.349927 where: bonds (distance) C4'-P energy: -21.381 bonds (distance) P-C4' energy: -25.348 flat angles C4'-P-C4' energy: -26.419 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -34.936 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: 119 Temperature: 1.100000 Total energy: -364.699806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.699806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.667246 (E_RNA) where: Base-Base interactions energy: -243.532 where: short stacking energy: -102.878 Base-Backbone interact. energy: -0.022 local terms energy: -122.113266 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -25.473 flat angles P-C4'-P energy: -18.472 tors. eta vs tors. theta energy: -29.577 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -392.600074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.600074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.757652 (E_RNA) where: Base-Base interactions energy: -259.623 where: short stacking energy: -124.840 Base-Backbone interact. energy: -0.029 local terms energy: -133.105596 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -26.069 flat angles P-C4'-P energy: -17.837 tors. eta vs tors. theta energy: -39.398 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: 3 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -384.936397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.936397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.154049 (E_RNA) where: Base-Base interactions energy: -262.185 where: short stacking energy: -117.765 Base-Backbone interact. energy: -0.024 local terms energy: -122.945512 where: bonds (distance) C4'-P energy: -19.687 bonds (distance) P-C4' energy: -21.062 flat angles C4'-P-C4' energy: -25.810 flat angles P-C4'-P energy: -18.306 tors. eta vs tors. theta energy: -38.081 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -352.407279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.407279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.613983 (E_RNA) where: Base-Base interactions energy: -248.028 where: short stacking energy: -118.392 Base-Backbone interact. energy: -0.234 local terms energy: -104.352101 where: bonds (distance) C4'-P energy: -18.669 bonds (distance) P-C4' energy: -15.349 flat angles C4'-P-C4' energy: -20.816 flat angles P-C4'-P energy: -13.378 tors. eta vs tors. theta energy: -36.141 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: 8 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -343.648621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.648621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.190786 (E_RNA) where: Base-Base interactions energy: -225.002 where: short stacking energy: -93.121 Base-Backbone interact. energy: -0.441 local terms energy: -118.748616 where: bonds (distance) C4'-P energy: -20.018 bonds (distance) P-C4' energy: -23.110 flat angles C4'-P-C4' energy: -27.896 flat angles P-C4'-P energy: -14.745 tors. eta vs tors. theta energy: -32.980 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -341.554065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.554065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.795822 (E_RNA) where: Base-Base interactions energy: -233.041 where: short stacking energy: -99.147 Base-Backbone interact. energy: -1.203 local terms energy: -107.551697 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -20.666 flat angles P-C4'-P energy: -16.326 tors. eta vs tors. theta energy: -30.643 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: 10 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -416.543282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.543282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.978359 (E_RNA) where: Base-Base interactions energy: -284.228 where: short stacking energy: -120.804 Base-Backbone interact. energy: -0.100 local terms energy: -132.650590 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -25.881 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -36.401 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: 2, replica: 7 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -412.704725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.704725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.807441 (E_RNA) where: Base-Base interactions energy: -285.284 where: short stacking energy: -129.279 Base-Backbone interact. energy: -0.002 local terms energy: -127.521880 where: bonds (distance) C4'-P energy: -20.378 bonds (distance) P-C4' energy: -27.375 flat angles C4'-P-C4' energy: -28.122 flat angles P-C4'-P energy: -15.984 tors. eta vs tors. theta energy: -35.662 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: 1 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -404.662634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.662634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.920705 (E_RNA) where: Base-Base interactions energy: -274.566 where: short stacking energy: -124.706 Base-Backbone interact. energy: -0.633 local terms energy: -129.721752 where: bonds (distance) C4'-P energy: -23.226 bonds (distance) P-C4' energy: -25.207 flat angles C4'-P-C4' energy: -23.842 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -36.045 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: 4 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -387.611170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.611170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.093904 (E_RNA) where: Base-Base interactions energy: -259.201 where: short stacking energy: -121.166 Base-Backbone interact. energy: -0.073 local terms energy: -128.819502 where: bonds (distance) C4'-P energy: -23.504 bonds (distance) P-C4' energy: -23.500 flat angles C4'-P-C4' energy: -26.084 flat angles P-C4'-P energy: -19.304 tors. eta vs tors. theta energy: -36.428 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: 5, replica: 9 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -391.181043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.181043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.430148 (E_RNA) where: Base-Base interactions energy: -274.516 where: short stacking energy: -127.593 Base-Backbone interact. energy: -0.002 local terms energy: -116.912750 where: bonds (distance) C4'-P energy: -15.496 bonds (distance) P-C4' energy: -22.113 flat angles C4'-P-C4' energy: -23.486 flat angles P-C4'-P energy: -19.606 tors. eta vs tors. theta energy: -36.212 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: 2 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -372.912496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.912496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.076835 (E_RNA) where: Base-Base interactions energy: -256.453 where: short stacking energy: -107.648 Base-Backbone interact. energy: -0.503 local terms energy: -116.121448 where: bonds (distance) C4'-P energy: -18.071 bonds (distance) P-C4' energy: -21.474 flat angles C4'-P-C4' energy: -27.132 flat angles P-C4'-P energy: -17.368 tors. eta vs tors. theta energy: -32.077 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -363.271655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.271655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.723458 (E_RNA) where: Base-Base interactions energy: -249.629 where: short stacking energy: -117.778 Base-Backbone interact. energy: -0.004 local terms energy: -114.089919 where: bonds (distance) C4'-P energy: -17.244 bonds (distance) P-C4' energy: -23.929 flat angles C4'-P-C4' energy: -24.242 flat angles P-C4'-P energy: -19.130 tors. eta vs tors. theta energy: -29.544 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -360.305281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.305281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.604978 (E_RNA) where: Base-Base interactions energy: -248.373 where: short stacking energy: -111.653 Base-Backbone interact. energy: -0.047 local terms energy: -112.184786 where: bonds (distance) C4'-P energy: -20.854 bonds (distance) P-C4' energy: -16.300 flat angles C4'-P-C4' energy: -24.177 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: -33.068 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -367.105120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.105120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.128084 (E_RNA) where: Base-Base interactions energy: -258.051 where: short stacking energy: -117.717 Base-Backbone interact. energy: -0.316 local terms energy: -109.760504 where: bonds (distance) C4'-P energy: -19.257 bonds (distance) P-C4' energy: -22.693 flat angles C4'-P-C4' energy: -21.328 flat angles P-C4'-P energy: -8.065 tors. eta vs tors. theta energy: -38.417 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -324.174795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.174795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.355825 (E_RNA) where: Base-Base interactions energy: -221.165 where: short stacking energy: -96.811 Base-Backbone interact. energy: -0.010 local terms energy: -103.180842 where: bonds (distance) C4'-P energy: -17.686 bonds (distance) P-C4' energy: -19.506 flat angles C4'-P-C4' energy: -22.566 flat angles P-C4'-P energy: -16.832 tors. eta vs tors. theta energy: -26.591 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: 1, replica: 10 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -414.180326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.180326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.398271 (E_RNA) where: Base-Base interactions energy: -286.589 where: short stacking energy: -125.321 Base-Backbone interact. energy: -0.123 local terms energy: -127.685824 where: bonds (distance) C4'-P energy: -21.069 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -26.556 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -34.749 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -413.839773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.839773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.068324 (E_RNA) where: Base-Base interactions energy: -281.662 where: short stacking energy: -127.375 Base-Backbone interact. energy: -0.003 local terms energy: -132.404048 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -23.858 flat angles P-C4'-P energy: -18.360 tors. eta vs tors. theta energy: -39.884 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: 1 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -393.391985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.391985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.499443 (E_RNA) where: Base-Base interactions energy: -266.496 where: short stacking energy: -120.550 Base-Backbone interact. energy: -0.066 local terms energy: -126.938064 where: bonds (distance) C4'-P energy: -24.113 bonds (distance) P-C4' energy: -21.918 flat angles C4'-P-C4' energy: -28.388 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: -34.247 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -394.667779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.667779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.065214 (E_RNA) where: Base-Base interactions energy: -266.839 where: short stacking energy: -126.949 Base-Backbone interact. energy: -0.387 local terms energy: -127.839356 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -18.577 flat angles C4'-P-C4' energy: -27.439 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -36.927 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -384.520756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.520756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.786938 (E_RNA) where: Base-Base interactions energy: -271.443 where: short stacking energy: -114.122 Base-Backbone interact. energy: -0.022 local terms energy: -113.321904 where: bonds (distance) C4'-P energy: -19.441 bonds (distance) P-C4' energy: -22.096 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -9.519 tors. eta vs tors. theta energy: -33.192 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -371.025702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.025702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.209495 (E_RNA) where: Base-Base interactions energy: -254.121 where: short stacking energy: -114.227 Base-Backbone interact. energy: -0.026 local terms energy: -117.062405 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -19.511 flat angles C4'-P-C4' energy: -20.825 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -33.986 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: 2 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -368.222465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.222465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.344500 (E_RNA) where: Base-Base interactions energy: -253.443 where: short stacking energy: -109.313 Base-Backbone interact. energy: -0.585 local terms energy: -114.316217 where: bonds (distance) C4'-P energy: -17.325 bonds (distance) P-C4' energy: -16.896 flat angles C4'-P-C4' energy: -25.032 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -32.790 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: 6 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -351.178921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.178921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.305503 (E_RNA) where: Base-Base interactions energy: -254.019 where: short stacking energy: -110.057 Base-Backbone interact. energy: -0.934 local terms energy: -96.352019 where: bonds (distance) C4'-P energy: -12.101 bonds (distance) P-C4' energy: -12.280 flat angles C4'-P-C4' energy: -24.147 flat angles P-C4'-P energy: -16.595 tors. eta vs tors. theta energy: -31.229 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -340.368244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.368244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.434123 (E_RNA) where: Base-Base interactions energy: -231.356 where: short stacking energy: -105.046 Base-Backbone interact. energy: 0.112 local terms energy: -109.190156 where: bonds (distance) C4'-P energy: -23.276 bonds (distance) P-C4' energy: -19.131 flat angles C4'-P-C4' energy: -21.863 flat angles P-C4'-P energy: -12.278 tors. eta vs tors. theta energy: -32.642 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: 8 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -327.510114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.510114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.757018 (E_RNA) where: Base-Base interactions energy: -232.338 where: short stacking energy: -98.156 Base-Backbone interact. energy: -0.404 local terms energy: -95.015354 where: bonds (distance) C4'-P energy: -12.547 bonds (distance) P-C4' energy: -19.923 flat angles C4'-P-C4' energy: -19.047 flat angles P-C4'-P energy: -13.412 tors. eta vs tors. theta energy: -30.086 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -426.141153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.141153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.205763 (E_RNA) where: Base-Base interactions energy: -291.038 where: short stacking energy: -125.780 Base-Backbone interact. energy: -0.043 local terms energy: -135.124410 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -23.622 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -37.491 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -426.814626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.814626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.915444 (E_RNA) where: Base-Base interactions energy: -288.617 where: short stacking energy: -131.740 Base-Backbone interact. energy: -0.019 local terms energy: -138.279536 where: bonds (distance) C4'-P energy: -24.605 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -27.579 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -38.746 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -383.526881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.526881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.677144 (E_RNA) where: Base-Base interactions energy: -262.541 where: short stacking energy: -125.165 Base-Backbone interact. energy: -0.001 local terms energy: -121.135280 where: bonds (distance) C4'-P energy: -18.783 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -24.161 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -33.412 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: 9 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -394.004532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.004532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.314115 (E_RNA) where: Base-Base interactions energy: -271.877 where: short stacking energy: -123.789 Base-Backbone interact. energy: -0.102 local terms energy: -122.335882 where: bonds (distance) C4'-P energy: -16.537 bonds (distance) P-C4' energy: -20.218 flat angles C4'-P-C4' energy: -27.662 flat angles P-C4'-P energy: -17.713 tors. eta vs tors. theta energy: -40.205 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -389.422055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.422055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.514339 (E_RNA) where: Base-Base interactions energy: -271.361 where: short stacking energy: -128.113 Base-Backbone interact. energy: -0.229 local terms energy: -117.924569 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -20.517 flat angles C4'-P-C4' energy: -26.401 flat angles P-C4'-P energy: -16.299 tors. eta vs tors. theta energy: -31.542 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: 5 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -365.709147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.709147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.133391 (E_RNA) where: Base-Base interactions energy: -252.687 where: short stacking energy: -109.175 Base-Backbone interact. energy: -0.316 local terms energy: -113.130538 where: bonds (distance) C4'-P energy: -17.945 bonds (distance) P-C4' energy: -21.219 flat angles C4'-P-C4' energy: -27.653 flat angles P-C4'-P energy: -13.683 tors. eta vs tors. theta energy: -32.631 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -354.794566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.794566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.876146 (E_RNA) where: Base-Base interactions energy: -241.627 where: short stacking energy: -102.590 Base-Backbone interact. energy: -0.873 local terms energy: -112.376128 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -21.858 flat angles P-C4'-P energy: -16.305 tors. eta vs tors. theta energy: -27.456 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: 2 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -367.938069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.938069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.242891 (E_RNA) where: Base-Base interactions energy: -255.878 where: short stacking energy: -114.366 Base-Backbone interact. energy: -0.073 local terms energy: -112.292245 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -22.911 flat angles C4'-P-C4' energy: -25.935 flat angles P-C4'-P energy: -14.178 tors. eta vs tors. theta energy: -29.496 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: 122 Temperature: 1.300000 Total energy: -345.004072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.004072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.249933 (E_RNA) where: Base-Base interactions energy: -236.743 where: short stacking energy: -101.197 Base-Backbone interact. energy: -0.310 local terms energy: -108.197311 where: bonds (distance) C4'-P energy: -18.584 bonds (distance) P-C4' energy: -18.869 flat angles C4'-P-C4' energy: -21.902 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -26.605 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -327.752291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.752291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.439465 (E_RNA) where: Base-Base interactions energy: -234.038 where: short stacking energy: -92.938 Base-Backbone interact. energy: -0.952 local terms energy: -93.449618 where: bonds (distance) C4'-P energy: -16.312 bonds (distance) P-C4' energy: -15.966 flat angles C4'-P-C4' energy: -22.059 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -20.491 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: 1, replica: 10 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -414.371750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.371750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.597600 (E_RNA) where: Base-Base interactions energy: -279.842 where: short stacking energy: -129.851 Base-Backbone interact. energy: -0.012 local terms energy: -134.743027 where: bonds (distance) C4'-P energy: -23.417 bonds (distance) P-C4' energy: -24.279 flat angles C4'-P-C4' energy: -25.991 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -39.689 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -412.061339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.061339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.236133 (E_RNA) where: Base-Base interactions energy: -285.311 where: short stacking energy: -130.565 Base-Backbone interact. energy: -0.012 local terms energy: -126.913308 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -21.981 flat angles C4'-P-C4' energy: -25.014 flat angles P-C4'-P energy: -16.335 tors. eta vs tors. theta energy: -36.652 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -387.034677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.034677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.136972 (E_RNA) where: Base-Base interactions energy: -268.657 where: short stacking energy: -122.958 Base-Backbone interact. energy: -0.355 local terms energy: -118.125535 where: bonds (distance) C4'-P energy: -13.273 bonds (distance) P-C4' energy: -27.381 flat angles C4'-P-C4' energy: -24.332 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -33.961 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -406.066944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.066944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.161455 (E_RNA) where: Base-Base interactions energy: -284.550 where: short stacking energy: -126.658 Base-Backbone interact. energy: -0.340 local terms energy: -121.271021 where: bonds (distance) C4'-P energy: -16.262 bonds (distance) P-C4' energy: -26.147 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -11.056 tors. eta vs tors. theta energy: -39.429 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -378.861319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.861319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.542301 (E_RNA) where: Base-Base interactions energy: -260.654 where: short stacking energy: -118.405 Base-Backbone interact. energy: -0.004 local terms energy: -118.884946 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -21.308 flat angles C4'-P-C4' energy: -23.483 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: -34.292 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: 6, replica: 6 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -366.245865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.245865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.805233 (E_RNA) where: Base-Base interactions energy: -250.568 where: short stacking energy: -116.829 Base-Backbone interact. energy: -0.910 local terms energy: -115.327260 where: bonds (distance) C4'-P energy: -24.079 bonds (distance) P-C4' energy: -19.173 flat angles C4'-P-C4' energy: -26.771 flat angles P-C4'-P energy: -15.931 tors. eta vs tors. theta energy: -29.373 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -342.914426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.914426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.151665 (E_RNA) where: Base-Base interactions energy: -234.607 where: short stacking energy: -105.226 Base-Backbone interact. energy: 0.205 local terms energy: -108.749368 where: bonds (distance) C4'-P energy: -19.292 bonds (distance) P-C4' energy: -19.429 flat angles C4'-P-C4' energy: -25.886 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -25.595 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: 8 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -337.271481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.271481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.692353 (E_RNA) where: Base-Base interactions energy: -231.274 where: short stacking energy: -98.364 Base-Backbone interact. energy: -0.445 local terms energy: -105.973011 where: bonds (distance) C4'-P energy: -20.182 bonds (distance) P-C4' energy: -21.210 flat angles C4'-P-C4' energy: -23.173 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -24.369 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: 123 Temperature: 1.300000 Total energy: -340.937508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.937508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.032496 (E_RNA) where: Base-Base interactions energy: -230.740 where: short stacking energy: -100.200 Base-Backbone interact. energy: -0.230 local terms energy: -110.061598 where: bonds (distance) C4'-P energy: -23.235 bonds (distance) P-C4' energy: -20.780 flat angles C4'-P-C4' energy: -19.307 flat angles P-C4'-P energy: -14.623 tors. eta vs tors. theta energy: -32.116 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: 123 Temperature: 1.350000 Total energy: -328.039787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.039787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.267104 (E_RNA) where: Base-Base interactions energy: -230.355 where: short stacking energy: -99.953 Base-Backbone interact. energy: 0.439 local terms energy: -98.350906 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -21.510 flat angles C4'-P-C4' energy: -20.132 flat angles P-C4'-P energy: -15.028 tors. eta vs tors. theta energy: -17.179 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: 7 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -416.358069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.358069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.542145 (E_RNA) where: Base-Base interactions energy: -283.604 where: short stacking energy: -130.904 Base-Backbone interact. energy: -0.066 local terms energy: -132.871775 where: bonds (distance) C4'-P energy: -22.175 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -27.538 flat angles P-C4'-P energy: -17.018 tors. eta vs tors. theta energy: -40.137 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -413.522077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.522077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.019751 (E_RNA) where: Base-Base interactions energy: -277.836 where: short stacking energy: -128.237 Base-Backbone interact. energy: 1.079 local terms energy: -137.262549 where: bonds (distance) C4'-P energy: -25.239 bonds (distance) P-C4' energy: -27.548 flat angles C4'-P-C4' energy: -25.756 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -38.351 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -395.343136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.343136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.799309 (E_RNA) where: Base-Base interactions energy: -260.517 where: short stacking energy: -122.115 Base-Backbone interact. energy: -0.006 local terms energy: -135.277029 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -27.200 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -15.864 tors. eta vs tors. theta energy: -36.208 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: 4, replica: 1 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -389.284576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.284576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.551932 (E_RNA) where: Base-Base interactions energy: -261.049 where: short stacking energy: -126.372 Base-Backbone interact. energy: -0.001 local terms energy: -128.501670 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -23.827 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -37.154 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -376.289053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.289053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.464750 (E_RNA) where: Base-Base interactions energy: -248.479 where: short stacking energy: -112.581 Base-Backbone interact. energy: -0.211 local terms energy: -127.774156 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -22.327 flat angles C4'-P-C4' energy: -29.128 flat angles P-C4'-P energy: -18.121 tors. eta vs tors. theta energy: -36.174 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: 6 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -368.371538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.371538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.447342 (E_RNA) where: Base-Base interactions energy: -251.354 where: short stacking energy: -100.716 Base-Backbone interact. energy: -0.693 local terms energy: -116.399914 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -26.025 flat angles C4'-P-C4' energy: -27.661 flat angles P-C4'-P energy: -12.804 tors. eta vs tors. theta energy: -24.043 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: 5 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -359.740300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.740300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.160168 (E_RNA) where: Base-Base interactions energy: -242.363 where: short stacking energy: -110.138 Base-Backbone interact. energy: -1.173 local terms energy: -116.624329 where: bonds (distance) C4'-P energy: -22.597 bonds (distance) P-C4' energy: -21.170 flat angles C4'-P-C4' energy: -24.675 flat angles P-C4'-P energy: -18.124 tors. eta vs tors. theta energy: -30.059 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -345.400282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.400282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.004937 (E_RNA) where: Base-Base interactions energy: -239.475 where: short stacking energy: -104.793 Base-Backbone interact. energy: -0.171 local terms energy: -106.358851 where: bonds (distance) C4'-P energy: -18.795 bonds (distance) P-C4' energy: -18.179 flat angles C4'-P-C4' energy: -20.926 flat angles P-C4'-P energy: -16.941 tors. eta vs tors. theta energy: -31.516 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -339.201640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.201640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.302656 (E_RNA) where: Base-Base interactions energy: -235.620 where: short stacking energy: -98.667 Base-Backbone interact. energy: 0.916 local terms energy: -104.598495 where: bonds (distance) C4'-P energy: -22.419 bonds (distance) P-C4' energy: -21.665 flat angles C4'-P-C4' energy: -20.846 flat angles P-C4'-P energy: -14.609 tors. eta vs tors. theta energy: -25.059 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: 3 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -344.373384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.373384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.674726 (E_RNA) where: Base-Base interactions energy: -235.740 where: short stacking energy: -95.093 Base-Backbone interact. energy: -0.003 local terms energy: -108.931266 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -21.233 flat angles C4'-P-C4' energy: -20.587 flat angles P-C4'-P energy: -7.098 tors. eta vs tors. theta energy: -33.282 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: 125 Temperature: 0.900000 Total energy: -418.461588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.461588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.685362 (E_RNA) where: Base-Base interactions energy: -287.581 where: short stacking energy: -125.868 Base-Backbone interact. energy: -0.757 local terms energy: -130.347719 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -20.209 flat angles C4'-P-C4' energy: -26.968 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -37.136 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -415.526572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.526572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.654684 (E_RNA) where: Base-Base interactions energy: -287.946 where: short stacking energy: -132.216 Base-Backbone interact. energy: -0.309 local terms energy: -127.399540 where: bonds (distance) C4'-P energy: -18.465 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -25.225 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -37.884 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -398.532148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.532148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.672954 (E_RNA) where: Base-Base interactions energy: -270.479 where: short stacking energy: -113.780 Base-Backbone interact. energy: -0.315 local terms energy: -127.878892 where: bonds (distance) C4'-P energy: -23.818 bonds (distance) P-C4' energy: -23.515 flat angles C4'-P-C4' energy: -27.565 flat angles P-C4'-P energy: -19.606 tors. eta vs tors. theta energy: -33.376 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: 4 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -371.424307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.424307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.542060 (E_RNA) where: Base-Base interactions energy: -259.047 where: short stacking energy: -119.264 Base-Backbone interact. energy: 0.514 local terms energy: -113.008237 where: bonds (distance) C4'-P energy: -21.003 bonds (distance) P-C4' energy: -20.606 flat angles C4'-P-C4' energy: -26.971 flat angles P-C4'-P energy: -12.628 tors. eta vs tors. theta energy: -31.800 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -402.470475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.470475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.635922 (E_RNA) where: Base-Base interactions energy: -283.915 where: short stacking energy: -129.388 Base-Backbone interact. energy: -0.004 local terms energy: -118.716945 where: bonds (distance) C4'-P energy: -20.070 bonds (distance) P-C4' energy: -18.003 flat angles C4'-P-C4' energy: -25.649 flat angles P-C4'-P energy: -18.972 tors. eta vs tors. theta energy: -36.021 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: 125 Temperature: 1.150000 Total energy: -347.597375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.597375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.268053 (E_RNA) where: Base-Base interactions energy: -232.080 where: short stacking energy: -108.620 Base-Backbone interact. energy: -0.030 local terms energy: -116.157950 where: bonds (distance) C4'-P energy: -25.716 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -23.182 flat angles P-C4'-P energy: -14.695 tors. eta vs tors. theta energy: -26.627 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -376.290669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.290669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.361041 (E_RNA) where: Base-Base interactions energy: -265.026 where: short stacking energy: -120.930 Base-Backbone interact. energy: -0.003 local terms energy: -111.332296 where: bonds (distance) C4'-P energy: -20.133 bonds (distance) P-C4' energy: -19.571 flat angles C4'-P-C4' energy: -21.286 flat angles P-C4'-P energy: -12.305 tors. eta vs tors. theta energy: -38.037 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -356.168382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.168382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.276622 (E_RNA) where: Base-Base interactions energy: -246.419 where: short stacking energy: -100.578 Base-Backbone interact. energy: -0.521 local terms energy: -109.336503 where: bonds (distance) C4'-P energy: -17.326 bonds (distance) P-C4' energy: -23.324 flat angles C4'-P-C4' energy: -25.798 flat angles P-C4'-P energy: -15.402 tors. eta vs tors. theta energy: -27.486 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -341.865659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.865659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.071719 (E_RNA) where: Base-Base interactions energy: -239.026 where: short stacking energy: -99.575 Base-Backbone interact. energy: -0.171 local terms energy: -102.875208 where: bonds (distance) C4'-P energy: -12.599 bonds (distance) P-C4' energy: -21.261 flat angles C4'-P-C4' energy: -23.073 flat angles P-C4'-P energy: -15.410 tors. eta vs tors. theta energy: -30.532 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -343.612259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.612259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.716715 (E_RNA) where: Base-Base interactions energy: -252.614 where: short stacking energy: -109.343 Base-Backbone interact. energy: -0.616 local terms energy: -90.486836 where: bonds (distance) C4'-P energy: -13.716 bonds (distance) P-C4' energy: -14.816 flat angles C4'-P-C4' energy: -20.600 flat angles P-C4'-P energy: -13.110 tors. eta vs tors. theta energy: -28.244 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: 10 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -421.746047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.746047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.926210 (E_RNA) where: Base-Base interactions energy: -284.552 where: short stacking energy: -131.637 Base-Backbone interact. energy: -0.001 local terms energy: -137.373970 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -28.061 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -40.391 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -407.035396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.035396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.122779 (E_RNA) where: Base-Base interactions energy: -282.193 where: short stacking energy: -125.318 Base-Backbone interact. energy: -0.283 local terms energy: -124.646859 where: bonds (distance) C4'-P energy: -18.589 bonds (distance) P-C4' energy: -23.689 flat angles C4'-P-C4' energy: -27.750 flat angles P-C4'-P energy: -18.298 tors. eta vs tors. theta energy: -36.321 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: 9 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -392.840520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.840520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.106152 (E_RNA) where: Base-Base interactions energy: -268.126 where: short stacking energy: -121.317 Base-Backbone interact. energy: -0.208 local terms energy: -124.771957 where: bonds (distance) C4'-P energy: -17.749 bonds (distance) P-C4' energy: -23.625 flat angles C4'-P-C4' energy: -26.336 flat angles P-C4'-P energy: -17.654 tors. eta vs tors. theta energy: -39.408 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: 4 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -381.013776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.013776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.122378 (E_RNA) where: Base-Base interactions energy: -262.065 where: short stacking energy: -118.577 Base-Backbone interact. energy: 1.374 local terms energy: -120.432023 where: bonds (distance) C4'-P energy: -21.500 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -24.093 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -30.968 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: 1 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -379.846704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.846704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.423116 (E_RNA) where: Base-Base interactions energy: -254.636 where: short stacking energy: -117.281 Base-Backbone interact. energy: -0.299 local terms energy: -125.488172 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -23.550 flat angles C4'-P-C4' energy: -25.789 flat angles P-C4'-P energy: -15.681 tors. eta vs tors. theta energy: -36.821 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: 6, replica: 5 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -367.994704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.994704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.617935 (E_RNA) where: Base-Base interactions energy: -248.190 where: short stacking energy: -110.093 Base-Backbone interact. energy: -1.164 local terms energy: -119.263382 where: bonds (distance) C4'-P energy: -25.938 bonds (distance) P-C4' energy: -22.462 flat angles C4'-P-C4' energy: -24.035 flat angles P-C4'-P energy: -13.938 tors. eta vs tors. theta energy: -32.890 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -358.597555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.597555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.709273 (E_RNA) where: Base-Base interactions energy: -245.518 where: short stacking energy: -108.270 Base-Backbone interact. energy: -0.002 local terms energy: -113.189448 where: bonds (distance) C4'-P energy: -25.281 bonds (distance) P-C4' energy: -12.229 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -16.180 tors. eta vs tors. theta energy: -31.643 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: 6 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -362.669885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.669885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.859281 (E_RNA) where: Base-Base interactions energy: -259.146 where: short stacking energy: -114.932 Base-Backbone interact. energy: -0.012 local terms energy: -103.701137 where: bonds (distance) C4'-P energy: -8.881 bonds (distance) P-C4' energy: -17.048 flat angles C4'-P-C4' energy: -22.829 flat angles P-C4'-P energy: -16.697 tors. eta vs tors. theta energy: -38.246 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: 9, replica: 2 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -355.643581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.643581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.965262 (E_RNA) where: Base-Base interactions energy: -236.061 where: short stacking energy: -107.518 Base-Backbone interact. energy: -0.100 local terms energy: -119.804511 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -23.220 flat angles P-C4'-P energy: -18.549 tors. eta vs tors. theta energy: -27.922 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -328.648934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.648934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.312630 (E_RNA) where: Base-Base interactions energy: -218.078 where: short stacking energy: -103.669 Base-Backbone interact. energy: -0.015 local terms energy: -111.219242 where: bonds (distance) C4'-P energy: -19.715 bonds (distance) P-C4' energy: -23.605 flat angles C4'-P-C4' energy: -26.167 flat angles P-C4'-P energy: -14.779 tors. eta vs tors. theta energy: -26.953 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -418.291770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.291770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.641101 (E_RNA) where: Base-Base interactions energy: -285.548 where: short stacking energy: -129.364 Base-Backbone interact. energy: -0.113 local terms energy: -132.980217 where: bonds (distance) C4'-P energy: -26.290 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -26.289 flat angles P-C4'-P energy: -17.032 tors. eta vs tors. theta energy: -38.904 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -409.318806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.318806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.437163 (E_RNA) where: Base-Base interactions energy: -280.021 where: short stacking energy: -124.505 Base-Backbone interact. energy: -0.016 local terms energy: -129.400136 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -25.734 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: -38.475 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -378.357517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.357517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.976851 (E_RNA) where: Base-Base interactions energy: -265.534 where: short stacking energy: -126.383 Base-Backbone interact. energy: 0.202 local terms energy: -113.644192 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -19.508 flat angles C4'-P-C4' energy: -22.984 flat angles P-C4'-P energy: -16.216 tors. eta vs tors. theta energy: -32.316 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -396.594701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.594701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.754196 (E_RNA) where: Base-Base interactions energy: -277.541 where: short stacking energy: -117.046 Base-Backbone interact. energy: -0.130 local terms energy: -119.083352 where: bonds (distance) C4'-P energy: -20.816 bonds (distance) P-C4' energy: -21.840 flat angles C4'-P-C4' energy: -27.667 flat angles P-C4'-P energy: -14.485 tors. eta vs tors. theta energy: -34.276 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: 127 Temperature: 1.100000 Total energy: -379.433708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.433708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.575691 (E_RNA) where: Base-Base interactions energy: -265.427 where: short stacking energy: -120.451 Base-Backbone interact. energy: -0.204 local terms energy: -113.944550 where: bonds (distance) C4'-P energy: -20.987 bonds (distance) P-C4' energy: -19.209 flat angles C4'-P-C4' energy: -24.740 flat angles P-C4'-P energy: -13.253 tors. eta vs tors. theta energy: -35.756 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: 5 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -366.230237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.230237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.278905 (E_RNA) where: Base-Base interactions energy: -253.284 where: short stacking energy: -108.666 Base-Backbone interact. energy: -1.663 local terms energy: -111.331355 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -21.993 flat angles C4'-P-C4' energy: -21.124 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -25.882 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -363.719563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.719563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.050036 (E_RNA) where: Base-Base interactions energy: -249.875 where: short stacking energy: -102.625 Base-Backbone interact. energy: -0.584 local terms energy: -113.590767 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -21.824 flat angles C4'-P-C4' energy: -21.539 flat angles P-C4'-P energy: -13.700 tors. eta vs tors. theta energy: -34.092 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: 2 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -346.667529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.667529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.584361 (E_RNA) where: Base-Base interactions energy: -234.195 where: short stacking energy: -97.401 Base-Backbone interact. energy: -0.060 local terms energy: -113.329599 where: bonds (distance) C4'-P energy: -20.133 bonds (distance) P-C4' energy: -19.417 flat angles C4'-P-C4' energy: -21.793 flat angles P-C4'-P energy: -18.815 tors. eta vs tors. theta energy: -33.172 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -340.155761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.155761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.801009 (E_RNA) where: Base-Base interactions energy: -235.904 where: short stacking energy: -100.798 Base-Backbone interact. energy: -0.192 local terms energy: -104.705498 where: bonds (distance) C4'-P energy: -23.566 bonds (distance) P-C4' energy: -19.641 flat angles C4'-P-C4' energy: -17.685 flat angles P-C4'-P energy: -14.844 tors. eta vs tors. theta energy: -28.970 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -340.827811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.827811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.864459 (E_RNA) where: Base-Base interactions energy: -227.451 where: short stacking energy: -104.371 Base-Backbone interact. energy: 0.061 local terms energy: -114.473500 where: bonds (distance) C4'-P energy: -19.012 bonds (distance) P-C4' energy: -21.458 flat angles C4'-P-C4' energy: -23.458 flat angles P-C4'-P energy: -17.517 tors. eta vs tors. theta energy: -33.029 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -418.273362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.273362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.481018 (E_RNA) where: Base-Base interactions energy: -284.688 where: short stacking energy: -126.222 Base-Backbone interact. energy: -0.093 local terms energy: -133.699649 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -21.131 flat angles C4'-P-C4' energy: -27.660 flat angles P-C4'-P energy: -18.750 tors. eta vs tors. theta energy: -40.495 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -417.732555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.732555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.874507 (E_RNA) where: Base-Base interactions energy: -289.076 where: short stacking energy: -131.670 Base-Backbone interact. energy: -0.215 local terms energy: -128.583613 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -20.438 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -35.757 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: 1 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -409.176503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.176503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.331142 (E_RNA) where: Base-Base interactions energy: -281.971 where: short stacking energy: -127.767 Base-Backbone interact. energy: -0.003 local terms energy: -127.357326 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -28.560 flat angles P-C4'-P energy: -16.655 tors. eta vs tors. theta energy: -33.652 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -374.811849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.811849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.965052 (E_RNA) where: Base-Base interactions energy: -257.404 where: short stacking energy: -114.474 Base-Backbone interact. energy: -0.606 local terms energy: -116.954570 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -24.208 flat angles C4'-P-C4' energy: -20.826 flat angles P-C4'-P energy: -12.248 tors. eta vs tors. theta energy: -35.225 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -380.145523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.145523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.472834 (E_RNA) where: Base-Base interactions energy: -261.401 where: short stacking energy: -122.205 Base-Backbone interact. energy: 0.626 local terms energy: -119.698052 where: bonds (distance) C4'-P energy: -18.598 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -24.159 flat angles P-C4'-P energy: -14.341 tors. eta vs tors. theta energy: -36.658 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: 6, replica: 5 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -388.648046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.648046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.792958 (E_RNA) where: Base-Base interactions energy: -262.379 where: short stacking energy: -114.276 Base-Backbone interact. energy: -0.367 local terms energy: -126.047446 where: bonds (distance) C4'-P energy: -27.436 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -25.515 flat angles P-C4'-P energy: -17.527 tors. eta vs tors. theta energy: -32.694 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: 2 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -376.326806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.326806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.917852 (E_RNA) where: Base-Base interactions energy: -260.686 where: short stacking energy: -124.806 Base-Backbone interact. energy: -0.004 local terms energy: -116.227577 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -23.280 flat angles C4'-P-C4' energy: -22.997 flat angles P-C4'-P energy: -13.367 tors. eta vs tors. theta energy: -33.703 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -362.467393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.467393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.857810 (E_RNA) where: Base-Base interactions energy: -257.611 where: short stacking energy: -106.888 Base-Backbone interact. energy: -1.104 local terms energy: -104.143247 where: bonds (distance) C4'-P energy: -21.236 bonds (distance) P-C4' energy: -14.980 flat angles C4'-P-C4' energy: -24.837 flat angles P-C4'-P energy: -13.915 tors. eta vs tors. theta energy: -29.175 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: 6 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -347.685315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.685315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.091899 (E_RNA) where: Base-Base interactions energy: -227.956 where: short stacking energy: -95.530 Base-Backbone interact. energy: -1.304 local terms energy: -118.832465 where: bonds (distance) C4'-P energy: -21.400 bonds (distance) P-C4' energy: -22.285 flat angles C4'-P-C4' energy: -26.326 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -26.817 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: 10, replica: 3 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -355.553988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.553988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.843802 (E_RNA) where: Base-Base interactions energy: -244.321 where: short stacking energy: -103.026 Base-Backbone interact. energy: -0.041 local terms energy: -111.482071 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -22.749 flat angles C4'-P-C4' energy: -26.160 flat angles P-C4'-P energy: -13.990 tors. eta vs tors. theta energy: -27.656 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: 7 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -420.723429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.723429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.946810 (E_RNA) where: Base-Base interactions energy: -286.762 where: short stacking energy: -126.881 Base-Backbone interact. energy: -0.063 local terms energy: -134.121818 where: bonds (distance) C4'-P energy: -29.365 bonds (distance) P-C4' energy: -25.211 flat angles C4'-P-C4' energy: -25.804 flat angles P-C4'-P energy: -15.673 tors. eta vs tors. theta energy: -38.069 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -410.831672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.831672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.836105 (E_RNA) where: Base-Base interactions energy: -270.162 where: short stacking energy: -119.617 Base-Backbone interact. energy: -0.001 local terms energy: -140.673300 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -27.682 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -39.162 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: 10 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -410.565235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.565235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.766055 (E_RNA) where: Base-Base interactions energy: -279.999 where: short stacking energy: -125.331 Base-Backbone interact. energy: -0.442 local terms energy: -130.325401 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -26.699 flat angles P-C4'-P energy: -17.506 tors. eta vs tors. theta energy: -38.112 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -405.332397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.332397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.871501 (E_RNA) where: Base-Base interactions energy: -274.580 where: short stacking energy: -121.865 Base-Backbone interact. energy: -0.802 local terms energy: -130.489473 where: bonds (distance) C4'-P energy: -23.621 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -27.634 flat angles P-C4'-P energy: -16.212 tors. eta vs tors. theta energy: -37.893 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: 5, replica: 4 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -367.879529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.879529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.990614 (E_RNA) where: Base-Base interactions energy: -251.325 where: short stacking energy: -113.369 Base-Backbone interact. energy: -0.461 local terms energy: -116.205265 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -22.821 flat angles C4'-P-C4' energy: -23.230 flat angles P-C4'-P energy: -16.231 tors. eta vs tors. theta energy: -31.042 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: 129 Temperature: 1.150000 Total energy: -386.776545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.776545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.944235 (E_RNA) where: Base-Base interactions energy: -267.190 where: short stacking energy: -121.876 Base-Backbone interact. energy: -0.459 local terms energy: -119.295013 where: bonds (distance) C4'-P energy: -20.200 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -27.144 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -31.325 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: 5 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -356.989995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.989995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.331146 (E_RNA) where: Base-Base interactions energy: -240.414 where: short stacking energy: -98.335 Base-Backbone interact. energy: -0.088 local terms energy: -116.829581 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -23.534 flat angles C4'-P-C4' energy: -20.894 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -29.475 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: 8 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -347.063209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.063209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.226703 (E_RNA) where: Base-Base interactions energy: -235.542 where: short stacking energy: -102.895 Base-Backbone interact. energy: 0.230 local terms energy: -111.915109 where: bonds (distance) C4'-P energy: -20.568 bonds (distance) P-C4' energy: -19.973 flat angles C4'-P-C4' energy: -23.607 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -29.860 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -338.975243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.975243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.133125 (E_RNA) where: Base-Base interactions energy: -231.104 where: short stacking energy: -109.358 Base-Backbone interact. energy: -0.201 local terms energy: -107.828251 where: bonds (distance) C4'-P energy: -14.284 bonds (distance) P-C4' energy: -22.983 flat angles C4'-P-C4' energy: -25.458 flat angles P-C4'-P energy: -15.811 tors. eta vs tors. theta energy: -29.293 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: 3 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -336.286377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.286377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.554827 (E_RNA) where: Base-Base interactions energy: -227.636 where: short stacking energy: -99.265 Base-Backbone interact. energy: 0.292 local terms energy: -109.210720 where: bonds (distance) C4'-P energy: -25.350 bonds (distance) P-C4' energy: -11.381 flat angles C4'-P-C4' energy: -24.500 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -28.896 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: 1 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -419.559722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.559722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.907198 (E_RNA) where: Base-Base interactions energy: -288.688 where: short stacking energy: -128.916 Base-Backbone interact. energy: -0.211 local terms energy: -131.007978 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -22.318 flat angles C4'-P-C4' energy: -28.252 flat angles P-C4'-P energy: -18.722 tors. eta vs tors. theta energy: -38.532 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -407.179544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.179544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.405856 (E_RNA) where: Base-Base interactions energy: -283.911 where: short stacking energy: -120.437 Base-Backbone interact. energy: -0.578 local terms energy: -122.916795 where: bonds (distance) C4'-P energy: -19.925 bonds (distance) P-C4' energy: -24.770 flat angles C4'-P-C4' energy: -24.858 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -35.484 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: 130 Temperature: 1.000000 Total energy: -401.292910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.292910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.803197 (E_RNA) where: Base-Base interactions energy: -282.578 where: short stacking energy: -115.291 Base-Backbone interact. energy: -0.110 local terms energy: -119.116089 where: bonds (distance) C4'-P energy: -16.888 bonds (distance) P-C4' energy: -20.033 flat angles C4'-P-C4' energy: -26.968 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -35.082 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -396.643458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.643458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.074688 (E_RNA) where: Base-Base interactions energy: -269.393 where: short stacking energy: -123.381 Base-Backbone interact. energy: -1.152 local terms energy: -126.529700 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -24.963 flat angles P-C4'-P energy: -16.279 tors. eta vs tors. theta energy: -36.155 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -377.512366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.512366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.123985 (E_RNA) where: Base-Base interactions energy: -258.926 where: short stacking energy: -113.309 Base-Backbone interact. energy: -0.078 local terms energy: -119.119552 where: bonds (distance) C4'-P energy: -15.495 bonds (distance) P-C4' energy: -21.818 flat angles C4'-P-C4' energy: -26.533 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -33.763 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -368.630132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.630132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.890327 (E_RNA) where: Base-Base interactions energy: -256.025 where: short stacking energy: -119.079 Base-Backbone interact. energy: -0.025 local terms energy: -112.840514 where: bonds (distance) C4'-P energy: -19.637 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -19.945 flat angles P-C4'-P energy: -15.729 tors. eta vs tors. theta energy: -35.619 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: 8 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -345.713604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.713604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.584009 (E_RNA) where: Base-Base interactions energy: -236.859 where: short stacking energy: -105.263 Base-Backbone interact. energy: -0.549 local terms energy: -109.175245 where: bonds (distance) C4'-P energy: -20.490 bonds (distance) P-C4' energy: -21.048 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -15.429 tors. eta vs tors. theta energy: -24.616 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -352.825061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.825061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.245466 (E_RNA) where: Base-Base interactions energy: -234.794 where: short stacking energy: -105.762 Base-Backbone interact. energy: -0.480 local terms energy: -117.972146 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -19.175 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -35.384 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -353.643519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.643519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.326436 (E_RNA) where: Base-Base interactions energy: -238.096 where: short stacking energy: -111.555 Base-Backbone interact. energy: -0.627 local terms energy: -115.603184 where: bonds (distance) C4'-P energy: -21.766 bonds (distance) P-C4' energy: -19.927 flat angles C4'-P-C4' energy: -23.302 flat angles P-C4'-P energy: -15.004 tors. eta vs tors. theta energy: -35.605 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -332.492576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.492576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.744913 (E_RNA) where: Base-Base interactions energy: -222.730 where: short stacking energy: -97.479 Base-Backbone interact. energy: -0.893 local terms energy: -109.121560 where: bonds (distance) C4'-P energy: -19.788 bonds (distance) P-C4' energy: -20.548 flat angles C4'-P-C4' energy: -24.626 flat angles P-C4'-P energy: -14.379 tors. eta vs tors. theta energy: -29.780 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -418.834978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.834978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.936904 (E_RNA) where: Base-Base interactions energy: -283.030 where: short stacking energy: -132.313 Base-Backbone interact. energy: -0.107 local terms energy: -135.799861 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -16.796 tors. eta vs tors. theta energy: -37.404 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: 7 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -405.726805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.726805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.120871 (E_RNA) where: Base-Base interactions energy: -276.953 where: short stacking energy: -120.692 Base-Backbone interact. energy: -0.093 local terms energy: -129.074717 where: bonds (distance) C4'-P energy: -25.442 bonds (distance) P-C4' energy: -26.448 flat angles C4'-P-C4' energy: -24.626 flat angles P-C4'-P energy: -14.849 tors. eta vs tors. theta energy: -37.710 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -397.447724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.447724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.455451 (E_RNA) where: Base-Base interactions energy: -276.363 where: short stacking energy: -109.462 Base-Backbone interact. energy: -0.809 local terms energy: -120.283456 where: bonds (distance) C4'-P energy: -27.209 bonds (distance) P-C4' energy: -21.384 flat angles C4'-P-C4' energy: -21.852 flat angles P-C4'-P energy: -17.641 tors. eta vs tors. theta energy: -32.198 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: 4, replica: 10 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -396.880080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.880080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.708623 (E_RNA) where: Base-Base interactions energy: -266.936 where: short stacking energy: -127.951 Base-Backbone interact. energy: -0.507 local terms energy: -130.265872 where: bonds (distance) C4'-P energy: -19.364 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -24.581 flat angles P-C4'-P energy: -18.979 tors. eta vs tors. theta energy: -41.404 Dist. restrs. and SS energy: 0.829 (S_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: 131 Temperature: 1.100000 Total energy: -376.369187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.369187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.608769 (E_RNA) where: Base-Base interactions energy: -258.119 where: short stacking energy: -108.931 Base-Backbone interact. energy: -0.981 local terms energy: -117.508216 where: bonds (distance) C4'-P energy: -20.490 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -22.515 flat angles P-C4'-P energy: -16.975 tors. eta vs tors. theta energy: -32.436 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -355.576159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.576159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.757741 (E_RNA) where: Base-Base interactions energy: -249.864 where: short stacking energy: -107.885 Base-Backbone interact. energy: -0.297 local terms energy: -105.596825 where: bonds (distance) C4'-P energy: -19.225 bonds (distance) P-C4' energy: -18.741 flat angles C4'-P-C4' energy: -21.291 flat angles P-C4'-P energy: -17.423 tors. eta vs tors. theta energy: -28.918 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: 8 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -339.985447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.985447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.086583 (E_RNA) where: Base-Base interactions energy: -231.919 where: short stacking energy: -93.350 Base-Backbone interact. energy: 0.153 local terms energy: -108.320493 where: bonds (distance) C4'-P energy: -25.483 bonds (distance) P-C4' energy: -19.439 flat angles C4'-P-C4' energy: -25.525 flat angles P-C4'-P energy: -14.317 tors. eta vs tors. theta energy: -23.557 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: 5 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -357.023850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.023850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.302854 (E_RNA) where: Base-Base interactions energy: -255.133 where: short stacking energy: -106.427 Base-Backbone interact. energy: -0.931 local terms energy: -101.238493 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -16.742 flat angles C4'-P-C4' energy: -23.761 flat angles P-C4'-P energy: -12.586 tors. eta vs tors. theta energy: -25.093 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -351.705893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.705893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.295168 (E_RNA) where: Base-Base interactions energy: -250.144 where: short stacking energy: -109.007 Base-Backbone interact. energy: -0.293 local terms energy: -101.857690 where: bonds (distance) C4'-P energy: -16.702 bonds (distance) P-C4' energy: -19.401 flat angles C4'-P-C4' energy: -23.433 flat angles P-C4'-P energy: -13.348 tors. eta vs tors. theta energy: -28.975 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -325.387272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.387272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.581629 (E_RNA) where: Base-Base interactions energy: -222.909 where: short stacking energy: -101.006 Base-Backbone interact. energy: 1.063 local terms energy: -103.735656 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -21.419 flat angles C4'-P-C4' energy: -22.165 flat angles P-C4'-P energy: -17.240 tors. eta vs tors. theta energy: -20.841 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -417.105120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.105120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.396801 (E_RNA) where: Base-Base interactions energy: -287.984 where: short stacking energy: -128.752 Base-Backbone interact. energy: -0.034 local terms energy: -129.378889 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -21.062 flat angles C4'-P-C4' energy: -26.328 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -38.718 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: 1 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -416.884381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.884381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.206776 (E_RNA) where: Base-Base interactions energy: -282.273 where: short stacking energy: -131.804 Base-Backbone interact. energy: -0.280 local terms energy: -134.654212 where: bonds (distance) C4'-P energy: -22.137 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -26.040 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -39.484 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -407.114779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.114779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.219765 (E_RNA) where: Base-Base interactions energy: -288.539 where: short stacking energy: -130.060 Base-Backbone interact. energy: -0.703 local terms energy: -117.978022 where: bonds (distance) C4'-P energy: -14.205 bonds (distance) P-C4' energy: -21.787 flat angles C4'-P-C4' energy: -23.347 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -37.024 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: 10 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -405.519604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.519604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.660851 (E_RNA) where: Base-Base interactions energy: -278.286 where: short stacking energy: -125.416 Base-Backbone interact. energy: 0.060 local terms energy: -127.435087 where: bonds (distance) C4'-P energy: -23.226 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -24.254 flat angles P-C4'-P energy: -18.795 tors. eta vs tors. theta energy: -36.624 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: 5, replica: 2 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -394.565786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.565786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.045968 (E_RNA) where: Base-Base interactions energy: -266.247 where: short stacking energy: -123.755 Base-Backbone interact. energy: -0.040 local terms energy: -128.758602 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -18.373 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -38.461 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -364.539664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.539664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.877490 (E_RNA) where: Base-Base interactions energy: -252.776 where: short stacking energy: -113.376 Base-Backbone interact. energy: -0.406 local terms energy: -111.695308 where: bonds (distance) C4'-P energy: -15.864 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -23.659 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -28.769 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -369.842412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.842412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.211636 (E_RNA) where: Base-Base interactions energy: -257.345 where: short stacking energy: -116.406 Base-Backbone interact. energy: -0.447 local terms energy: -112.419904 where: bonds (distance) C4'-P energy: -22.787 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -21.005 flat angles P-C4'-P energy: -11.837 tors. eta vs tors. theta energy: -34.421 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: 8 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -349.867877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.867877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.443167 (E_RNA) where: Base-Base interactions energy: -245.961 where: short stacking energy: -106.717 Base-Backbone interact. energy: -0.776 local terms energy: -103.707037 where: bonds (distance) C4'-P energy: -17.518 bonds (distance) P-C4' energy: -22.542 flat angles C4'-P-C4' energy: -17.239 flat angles P-C4'-P energy: -17.665 tors. eta vs tors. theta energy: -28.743 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: 9, replica: 3 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -338.786881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.786881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.991505 (E_RNA) where: Base-Base interactions energy: -231.164 where: short stacking energy: -90.904 Base-Backbone interact. energy: -1.172 local terms energy: -106.656314 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -18.084 flat angles C4'-P-C4' energy: -16.262 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -26.438 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -331.852060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.852060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.317975 (E_RNA) where: Base-Base interactions energy: -234.344 where: short stacking energy: -104.294 Base-Backbone interact. energy: -0.802 local terms energy: -97.171441 where: bonds (distance) C4'-P energy: -12.000 bonds (distance) P-C4' energy: -18.028 flat angles C4'-P-C4' energy: -23.200 flat angles P-C4'-P energy: -16.171 tors. eta vs tors. theta energy: -27.771 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: 1, replica: 7 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -408.518708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.518708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.626973 (E_RNA) where: Base-Base interactions energy: -280.646 where: short stacking energy: -130.760 Base-Backbone interact. energy: -0.086 local terms energy: -127.895455 where: bonds (distance) C4'-P energy: -21.281 bonds (distance) P-C4' energy: -22.552 flat angles C4'-P-C4' energy: -26.636 flat angles P-C4'-P energy: -20.300 tors. eta vs tors. theta energy: -37.127 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: 133 Temperature: 0.950000 Total energy: -405.933284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.933284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.102970 (E_RNA) where: Base-Base interactions energy: -274.086 where: short stacking energy: -120.785 Base-Backbone interact. energy: -0.093 local terms energy: -131.924483 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -23.858 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: -39.624 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: 1 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -394.751469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.751469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.811244 (E_RNA) where: Base-Base interactions energy: -274.781 where: short stacking energy: -116.455 Base-Backbone interact. energy: -0.136 local terms energy: -119.894185 where: bonds (distance) C4'-P energy: -24.667 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -22.023 flat angles P-C4'-P energy: -14.306 tors. eta vs tors. theta energy: -34.182 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: 4, replica: 2 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -399.290203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.290203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.510604 (E_RNA) where: Base-Base interactions energy: -271.389 where: short stacking energy: -113.422 Base-Backbone interact. energy: -0.205 local terms energy: -127.916212 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -20.429 flat angles C4'-P-C4' energy: -21.820 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -38.132 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: 133 Temperature: 1.100000 Total energy: -399.766175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.766175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.874644 (E_RNA) where: Base-Base interactions energy: -266.551 where: short stacking energy: -117.376 Base-Backbone interact. energy: -0.858 local terms energy: -132.465508 where: bonds (distance) C4'-P energy: -20.066 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -37.054 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: 5 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -377.291112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.291112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.436602 (E_RNA) where: Base-Base interactions energy: -259.732 where: short stacking energy: -117.732 Base-Backbone interact. energy: -0.005 local terms energy: -117.700126 where: bonds (distance) C4'-P energy: -22.721 bonds (distance) P-C4' energy: -23.500 flat angles C4'-P-C4' energy: -21.600 flat angles P-C4'-P energy: -13.089 tors. eta vs tors. theta energy: -36.789 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: 133 Temperature: 1.200000 Total energy: -347.651150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.651150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.882571 (E_RNA) where: Base-Base interactions energy: -242.259 where: short stacking energy: -103.194 Base-Backbone interact. energy: -0.076 local terms energy: -105.547309 where: bonds (distance) C4'-P energy: -17.388 bonds (distance) P-C4' energy: -20.564 flat angles C4'-P-C4' energy: -18.452 flat angles P-C4'-P energy: -15.441 tors. eta vs tors. theta energy: -33.703 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: 8 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -339.955630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.955630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.188521 (E_RNA) where: Base-Base interactions energy: -230.795 where: short stacking energy: -100.905 Base-Backbone interact. energy: -0.246 local terms energy: -109.147987 where: bonds (distance) C4'-P energy: -16.733 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -21.814 flat angles P-C4'-P energy: -15.675 tors. eta vs tors. theta energy: -27.996 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: 3 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -340.195363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.195363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.047371 (E_RNA) where: Base-Base interactions energy: -239.289 where: short stacking energy: -109.182 Base-Backbone interact. energy: -0.403 local terms energy: -101.355248 where: bonds (distance) C4'-P energy: -14.134 bonds (distance) P-C4' energy: -17.366 flat angles C4'-P-C4' energy: -23.358 flat angles P-C4'-P energy: -15.630 tors. eta vs tors. theta energy: -30.868 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -325.524699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.524699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.684469 (E_RNA) where: Base-Base interactions energy: -226.173 where: short stacking energy: -98.231 Base-Backbone interact. energy: -0.085 local terms energy: -99.427120 where: bonds (distance) C4'-P energy: -17.671 bonds (distance) P-C4' energy: -15.022 flat angles C4'-P-C4' energy: -23.921 flat angles P-C4'-P energy: -15.968 tors. eta vs tors. theta energy: -26.845 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: 1, replica: 7 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -412.121650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.121650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.629964 (E_RNA) where: Base-Base interactions energy: -275.199 where: short stacking energy: -122.137 Base-Backbone interact. energy: -0.135 local terms energy: -137.295837 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -28.259 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -39.057 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: 2, replica: 9 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -411.828601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.828601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.038773 (E_RNA) where: Base-Base interactions energy: -289.832 where: short stacking energy: -132.910 Base-Backbone interact. energy: -0.255 local terms energy: -121.951665 where: bonds (distance) C4'-P energy: -24.870 bonds (distance) P-C4' energy: -23.625 flat angles C4'-P-C4' energy: -20.804 flat angles P-C4'-P energy: -14.483 tors. eta vs tors. theta energy: -38.170 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: 2 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -410.837614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.837614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.292573 (E_RNA) where: Base-Base interactions energy: -286.847 where: short stacking energy: -132.661 Base-Backbone interact. energy: -0.279 local terms energy: -124.165932 where: bonds (distance) C4'-P energy: -18.220 bonds (distance) P-C4' energy: -18.782 flat angles C4'-P-C4' energy: -25.399 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -39.861 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -398.293695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.293695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.430924 (E_RNA) where: Base-Base interactions energy: -276.418 where: short stacking energy: -130.651 Base-Backbone interact. energy: -0.641 local terms energy: -121.372371 where: bonds (distance) C4'-P energy: -19.641 bonds (distance) P-C4' energy: -19.091 flat angles C4'-P-C4' energy: -28.182 flat angles P-C4'-P energy: -19.701 tors. eta vs tors. theta energy: -34.757 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: 5 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -389.411897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.411897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.598382 (E_RNA) where: Base-Base interactions energy: -267.104 where: short stacking energy: -130.801 Base-Backbone interact. energy: -0.057 local terms energy: -122.437422 where: bonds (distance) C4'-P energy: -21.566 bonds (distance) P-C4' energy: -20.414 flat angles C4'-P-C4' energy: -25.334 flat angles P-C4'-P energy: -15.920 tors. eta vs tors. theta energy: -39.203 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: 10 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -382.178062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.178062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.535856 (E_RNA) where: Base-Base interactions energy: -263.563 where: short stacking energy: -115.526 Base-Backbone interact. energy: -0.159 local terms energy: -118.813804 where: bonds (distance) C4'-P energy: -12.735 bonds (distance) P-C4' energy: -23.924 flat angles C4'-P-C4' energy: -23.989 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -38.216 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: 4 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -355.673957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.673957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.968557 (E_RNA) where: Base-Base interactions energy: -236.757 where: short stacking energy: -110.631 Base-Backbone interact. energy: -0.645 local terms energy: -118.566514 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -24.566 flat angles C4'-P-C4' energy: -21.402 flat angles P-C4'-P energy: -13.362 tors. eta vs tors. theta energy: -35.983 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -332.186212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.186212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.320864 (E_RNA) where: Base-Base interactions energy: -225.482 where: short stacking energy: -88.136 Base-Backbone interact. energy: -0.919 local terms energy: -105.919898 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -24.528 flat angles C4'-P-C4' energy: -18.840 flat angles P-C4'-P energy: -13.197 tors. eta vs tors. theta energy: -27.809 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: 3 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -352.100625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.100625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.408644 (E_RNA) where: Base-Base interactions energy: -239.428 where: short stacking energy: -103.201 Base-Backbone interact. energy: -0.705 local terms energy: -112.275692 where: bonds (distance) C4'-P energy: -19.377 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -22.156 flat angles P-C4'-P energy: -10.854 tors. eta vs tors. theta energy: -35.899 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: 134 Temperature: 1.350000 Total energy: -328.774997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.774997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.661231 (E_RNA) where: Base-Base interactions energy: -227.496 where: short stacking energy: -100.968 Base-Backbone interact. energy: -0.302 local terms energy: -101.862576 where: bonds (distance) C4'-P energy: -17.956 bonds (distance) P-C4' energy: -18.158 flat angles C4'-P-C4' energy: -24.439 flat angles P-C4'-P energy: -16.664 tors. eta vs tors. theta energy: -24.646 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -410.508534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.508534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.794946 (E_RNA) where: Base-Base interactions energy: -281.732 where: short stacking energy: -116.137 Base-Backbone interact. energy: -0.295 local terms energy: -128.767191 where: bonds (distance) C4'-P energy: -25.019 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -23.925 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -32.589 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -414.228951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.228951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.986721 (E_RNA) where: Base-Base interactions energy: -279.650 where: short stacking energy: -129.073 Base-Backbone interact. energy: -0.471 local terms energy: -134.866007 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -25.940 flat angles P-C4'-P energy: -19.546 tors. eta vs tors. theta energy: -40.763 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: 3, replica: 9 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -400.768736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.768736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.984120 (E_RNA) where: Base-Base interactions energy: -267.273 where: short stacking energy: -126.616 Base-Backbone interact. energy: -2.281 local terms energy: -131.430049 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -23.313 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -15.114 tors. eta vs tors. theta energy: -40.012 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: 1 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -403.029745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.029745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.125331 (E_RNA) where: Base-Base interactions energy: -274.665 where: short stacking energy: -126.015 Base-Backbone interact. energy: -0.073 local terms energy: -128.387277 where: bonds (distance) C4'-P energy: -17.336 bonds (distance) P-C4' energy: -25.368 flat angles C4'-P-C4' energy: -24.606 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -39.749 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: 5 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -382.868122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.868122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.174351 (E_RNA) where: Base-Base interactions energy: -256.756 where: short stacking energy: -115.571 Base-Backbone interact. energy: -0.070 local terms energy: -126.347476 where: bonds (distance) C4'-P energy: -20.470 bonds (distance) P-C4' energy: -29.244 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -15.009 tors. eta vs tors. theta energy: -33.715 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: 10 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -381.126569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.126569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.648678 (E_RNA) where: Base-Base interactions energy: -272.674 where: short stacking energy: -114.574 Base-Backbone interact. energy: -0.012 local terms energy: -108.962823 where: bonds (distance) C4'-P energy: -13.166 bonds (distance) P-C4' energy: -25.025 flat angles C4'-P-C4' energy: -25.217 flat angles P-C4'-P energy: -11.083 tors. eta vs tors. theta energy: -34.471 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: 4 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -329.994251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.994251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.555795 (E_RNA) where: Base-Base interactions energy: -227.552 where: short stacking energy: -95.790 Base-Backbone interact. energy: -0.693 local terms energy: -102.310946 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -14.480 flat angles C4'-P-C4' energy: -26.612 flat angles P-C4'-P energy: -15.729 tors. eta vs tors. theta energy: -20.885 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -357.103923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.103923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.469269 (E_RNA) where: Base-Base interactions energy: -245.235 where: short stacking energy: -106.550 Base-Backbone interact. energy: -0.015 local terms energy: -112.219343 where: bonds (distance) C4'-P energy: -14.003 bonds (distance) P-C4' energy: -19.679 flat angles C4'-P-C4' energy: -23.712 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -36.610 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: 8 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -353.175900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.175900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.309838 (E_RNA) where: Base-Base interactions energy: -245.665 where: short stacking energy: -114.973 Base-Backbone interact. energy: -0.102 local terms energy: -107.542634 where: bonds (distance) C4'-P energy: -17.235 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -20.190 flat angles P-C4'-P energy: -12.871 tors. eta vs tors. theta energy: -33.786 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: 10, replica: 6 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -332.682081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.682081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.104593 (E_RNA) where: Base-Base interactions energy: -233.549 where: short stacking energy: -106.822 Base-Backbone interact. energy: -0.728 local terms energy: -98.828036 where: bonds (distance) C4'-P energy: -18.464 bonds (distance) P-C4' energy: -14.989 flat angles C4'-P-C4' energy: -20.465 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -25.935 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -417.404283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.404283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.717655 (E_RNA) where: Base-Base interactions energy: -281.465 where: short stacking energy: -125.392 Base-Backbone interact. energy: -0.030 local terms energy: -136.222452 where: bonds (distance) C4'-P energy: -23.177 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -26.460 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -37.495 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -412.219929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.219929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.423578 (E_RNA) where: Base-Base interactions energy: -283.433 where: short stacking energy: -131.145 Base-Backbone interact. energy: -0.039 local terms energy: -128.950999 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -24.808 flat angles P-C4'-P energy: -16.033 tors. eta vs tors. theta energy: -35.625 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: 9 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -395.752633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.752633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.737109 (E_RNA) where: Base-Base interactions energy: -272.803 where: short stacking energy: -119.949 Base-Backbone interact. energy: -0.867 local terms energy: -123.066386 where: bonds (distance) C4'-P energy: -22.601 bonds (distance) P-C4' energy: -21.209 flat angles C4'-P-C4' energy: -23.729 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -34.902 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -388.757213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.757213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.891981 (E_RNA) where: Base-Base interactions energy: -265.969 where: short stacking energy: -124.043 Base-Backbone interact. energy: -0.053 local terms energy: -122.870512 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -20.036 flat angles C4'-P-C4' energy: -23.221 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -36.946 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -372.230995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.230995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.651690 (E_RNA) where: Base-Base interactions energy: -255.385 where: short stacking energy: -113.185 Base-Backbone interact. energy: -0.127 local terms energy: -117.140381 where: bonds (distance) C4'-P energy: -24.725 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -19.396 flat angles P-C4'-P energy: -14.900 tors. eta vs tors. theta energy: -32.922 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -380.331570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.331570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.743898 (E_RNA) where: Base-Base interactions energy: -254.145 where: short stacking energy: -109.506 Base-Backbone interact. energy: -0.131 local terms energy: -126.468278 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -22.353 flat angles C4'-P-C4' energy: -23.096 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -36.703 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -359.225785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.225785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.604208 (E_RNA) where: Base-Base interactions energy: -250.765 where: short stacking energy: -119.468 Base-Backbone interact. energy: -0.047 local terms energy: -108.792183 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -15.148 flat angles C4'-P-C4' energy: -23.906 flat angles P-C4'-P energy: -15.191 tors. eta vs tors. theta energy: -31.081 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: 4 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -341.546169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.546169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.852934 (E_RNA) where: Base-Base interactions energy: -232.739 where: short stacking energy: -95.959 Base-Backbone interact. energy: -0.469 local terms energy: -108.644686 where: bonds (distance) C4'-P energy: -22.966 bonds (distance) P-C4' energy: -19.748 flat angles C4'-P-C4' energy: -26.799 flat angles P-C4'-P energy: -13.015 tors. eta vs tors. theta energy: -26.116 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: 136 Temperature: 1.300000 Total energy: -344.667077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.667077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.010376 (E_RNA) where: Base-Base interactions energy: -241.792 where: short stacking energy: -99.179 Base-Backbone interact. energy: -0.607 local terms energy: -102.610705 where: bonds (distance) C4'-P energy: -15.016 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -21.523 flat angles P-C4'-P energy: -9.859 tors. eta vs tors. theta energy: -29.423 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -343.014688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.014688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.361828 (E_RNA) where: Base-Base interactions energy: -239.122 where: short stacking energy: -106.396 Base-Backbone interact. energy: -0.406 local terms energy: -103.833430 where: bonds (distance) C4'-P energy: -17.098 bonds (distance) P-C4' energy: -20.486 flat angles C4'-P-C4' energy: -23.049 flat angles P-C4'-P energy: -10.512 tors. eta vs tors. theta energy: -32.688 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -418.045280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.045280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.552490 (E_RNA) where: Base-Base interactions energy: -287.812 where: short stacking energy: -133.387 Base-Backbone interact. energy: -0.000 local terms energy: -130.740565 where: bonds (distance) C4'-P energy: -23.471 bonds (distance) P-C4' energy: -24.739 flat angles C4'-P-C4' energy: -21.634 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -39.491 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: 2, replica: 9 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -408.206333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.206333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.246655 (E_RNA) where: Base-Base interactions energy: -271.690 where: short stacking energy: -124.384 Base-Backbone interact. energy: -0.302 local terms energy: -136.254513 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -38.067 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: 7 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -395.873139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.873139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.998297 (E_RNA) where: Base-Base interactions energy: -265.274 where: short stacking energy: -121.503 Base-Backbone interact. energy: -0.198 local terms energy: -130.526044 where: bonds (distance) C4'-P energy: -19.496 bonds (distance) P-C4' energy: -27.467 flat angles C4'-P-C4' energy: -25.217 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -38.500 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -396.338736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.338736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.489849 (E_RNA) where: Base-Base interactions energy: -280.875 where: short stacking energy: -119.045 Base-Backbone interact. energy: -0.661 local terms energy: -114.954629 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -21.053 flat angles C4'-P-C4' energy: -22.708 flat angles P-C4'-P energy: -16.834 tors. eta vs tors. theta energy: -33.176 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -379.514455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.514455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.934067 (E_RNA) where: Base-Base interactions energy: -258.200 where: short stacking energy: -118.321 Base-Backbone interact. energy: 0.182 local terms energy: -121.915509 where: bonds (distance) C4'-P energy: -24.523 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -25.595 flat angles P-C4'-P energy: -15.860 tors. eta vs tors. theta energy: -30.997 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: 3 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -361.853236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.853236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.907998 (E_RNA) where: Base-Base interactions energy: -251.977 where: short stacking energy: -100.554 Base-Backbone interact. energy: 0.266 local terms energy: -110.196524 where: bonds (distance) C4'-P energy: -18.133 bonds (distance) P-C4' energy: -23.640 flat angles C4'-P-C4' energy: -24.281 flat angles P-C4'-P energy: -15.610 tors. eta vs tors. theta energy: -28.532 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: 10 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -353.170818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.170818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.044989 (E_RNA) where: Base-Base interactions energy: -244.966 where: short stacking energy: -103.630 Base-Backbone interact. energy: 0.513 local terms energy: -109.591310 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -19.680 flat angles C4'-P-C4' energy: -22.555 flat angles P-C4'-P energy: -16.580 tors. eta vs tors. theta energy: -28.744 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -355.306046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.306046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.422580 (E_RNA) where: Base-Base interactions energy: -233.217 where: short stacking energy: -106.981 Base-Backbone interact. energy: -0.928 local terms energy: -121.277695 where: bonds (distance) C4'-P energy: -20.804 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -23.185 flat angles P-C4'-P energy: -16.645 tors. eta vs tors. theta energy: -34.296 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: 6 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -344.135620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.135620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.575374 (E_RNA) where: Base-Base interactions energy: -241.584 where: short stacking energy: -99.311 Base-Backbone interact. energy: -0.671 local terms energy: -102.320807 where: bonds (distance) C4'-P energy: -14.966 bonds (distance) P-C4' energy: -22.130 flat angles C4'-P-C4' energy: -23.567 flat angles P-C4'-P energy: -12.846 tors. eta vs tors. theta energy: -28.812 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: 10, replica: 8 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -321.817080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.817080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.157675 (E_RNA) where: Base-Base interactions energy: -232.278 where: short stacking energy: -82.863 Base-Backbone interact. energy: 0.341 local terms energy: -90.221548 where: bonds (distance) C4'-P energy: -16.104 bonds (distance) P-C4' energy: -18.737 flat angles C4'-P-C4' energy: -17.214 flat angles P-C4'-P energy: -10.959 tors. eta vs tors. theta energy: -27.208 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: 2 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -422.984600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.984600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.238497 (E_RNA) where: Base-Base interactions energy: -288.507 where: short stacking energy: -130.166 Base-Backbone interact. energy: -0.492 local terms energy: -134.239764 where: bonds (distance) C4'-P energy: -25.226 bonds (distance) P-C4' energy: -23.889 flat angles C4'-P-C4' energy: -26.166 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -38.616 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -404.192760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.192760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.525587 (E_RNA) where: Base-Base interactions energy: -273.216 where: short stacking energy: -130.347 Base-Backbone interact. energy: -0.122 local terms energy: -131.187103 where: bonds (distance) C4'-P energy: -24.800 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -28.032 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: -36.396 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: 138 Temperature: 1.000000 Total energy: -388.942246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.942246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.174985 (E_RNA) where: Base-Base interactions energy: -262.302 where: short stacking energy: -117.232 Base-Backbone interact. energy: -0.253 local terms energy: -126.619838 where: bonds (distance) C4'-P energy: -25.524 bonds (distance) P-C4' energy: -23.315 flat angles C4'-P-C4' energy: -27.140 flat angles P-C4'-P energy: -14.261 tors. eta vs tors. theta energy: -36.380 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -389.745789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.745789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.835052 (E_RNA) where: Base-Base interactions energy: -265.189 where: short stacking energy: -119.577 Base-Backbone interact. energy: -0.642 local terms energy: -124.003133 where: bonds (distance) C4'-P energy: -18.618 bonds (distance) P-C4' energy: -27.620 flat angles C4'-P-C4' energy: -23.221 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -36.105 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -391.605997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.605997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.905527 (E_RNA) where: Base-Base interactions energy: -269.833 where: short stacking energy: -130.324 Base-Backbone interact. energy: -0.005 local terms energy: -122.067327 where: bonds (distance) C4'-P energy: -18.949 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -19.960 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -36.024 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: 3 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -370.098236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.098236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.362910 (E_RNA) where: Base-Base interactions energy: -260.103 where: short stacking energy: -118.091 Base-Backbone interact. energy: 1.587 local terms energy: -111.847703 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -21.959 flat angles C4'-P-C4' energy: -17.702 flat angles P-C4'-P energy: -17.588 tors. eta vs tors. theta energy: -33.258 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: 4 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -363.621823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.621823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.938837 (E_RNA) where: Base-Base interactions energy: -253.233 where: short stacking energy: -115.411 Base-Backbone interact. energy: -0.004 local terms energy: -110.701822 where: bonds (distance) C4'-P energy: -19.181 bonds (distance) P-C4' energy: -16.987 flat angles C4'-P-C4' energy: -24.268 flat angles P-C4'-P energy: -15.451 tors. eta vs tors. theta energy: -34.815 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -349.158744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.158744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.276892 (E_RNA) where: Base-Base interactions energy: -244.241 where: short stacking energy: -108.847 Base-Backbone interact. energy: -0.587 local terms energy: -104.448601 where: bonds (distance) C4'-P energy: -13.248 bonds (distance) P-C4' energy: -19.175 flat angles C4'-P-C4' energy: -26.385 flat angles P-C4'-P energy: -13.213 tors. eta vs tors. theta energy: -32.429 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: 138 Temperature: 1.300000 Total energy: -341.692585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.692585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.703057 (E_RNA) where: Base-Base interactions energy: -229.622 where: short stacking energy: -102.466 Base-Backbone interact. energy: -0.428 local terms energy: -111.653291 where: bonds (distance) C4'-P energy: -22.129 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -26.257 flat angles P-C4'-P energy: -11.554 tors. eta vs tors. theta energy: -28.090 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: 6 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -341.371128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.371128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.839131 (E_RNA) where: Base-Base interactions energy: -242.581 where: short stacking energy: -105.478 Base-Backbone interact. energy: -0.802 local terms energy: -98.456323 where: bonds (distance) C4'-P energy: -16.539 bonds (distance) P-C4' energy: -17.230 flat angles C4'-P-C4' energy: -17.987 flat angles P-C4'-P energy: -18.277 tors. eta vs tors. theta energy: -28.423 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: 1, replica: 2 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -417.021939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.021939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.052452 (E_RNA) where: Base-Base interactions energy: -277.905 where: short stacking energy: -127.288 Base-Backbone interact. energy: -1.117 local terms energy: -138.030998 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -25.598 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -39.986 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -402.931962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.931962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.452590 (E_RNA) where: Base-Base interactions energy: -280.708 where: short stacking energy: -115.127 Base-Backbone interact. energy: -0.583 local terms energy: -122.161488 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -24.352 flat angles P-C4'-P energy: -16.719 tors. eta vs tors. theta energy: -32.803 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: 3, replica: 9 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -410.191398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.191398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.343308 (E_RNA) where: Base-Base interactions energy: -282.736 where: short stacking energy: -125.541 Base-Backbone interact. energy: -0.671 local terms energy: -126.936008 where: bonds (distance) C4'-P energy: -18.110 bonds (distance) P-C4' energy: -23.096 flat angles C4'-P-C4' energy: -26.109 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -39.019 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: 1 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -397.320707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.320707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.512312 (E_RNA) where: Base-Base interactions energy: -272.043 where: short stacking energy: -128.337 Base-Backbone interact. energy: -0.001 local terms energy: -125.468487 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -28.306 flat angles P-C4'-P energy: -16.231 tors. eta vs tors. theta energy: -37.468 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: 7 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -369.644021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.644021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.935555 (E_RNA) where: Base-Base interactions energy: -250.944 where: short stacking energy: -113.628 Base-Backbone interact. energy: -0.080 local terms energy: -118.911373 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -18.016 flat angles C4'-P-C4' energy: -24.525 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -36.861 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -386.307825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.307825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.697608 (E_RNA) where: Base-Base interactions energy: -269.206 where: short stacking energy: -117.595 Base-Backbone interact. energy: -0.011 local terms energy: -117.479710 where: bonds (distance) C4'-P energy: -23.338 bonds (distance) P-C4' energy: -20.156 flat angles C4'-P-C4' energy: -25.498 flat angles P-C4'-P energy: -13.712 tors. eta vs tors. theta energy: -34.776 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -367.829074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.829074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.392960 (E_RNA) where: Base-Base interactions energy: -250.548 where: short stacking energy: -113.455 Base-Backbone interact. energy: -0.034 local terms energy: -117.810661 where: bonds (distance) C4'-P energy: -20.689 bonds (distance) P-C4' energy: -24.645 flat angles C4'-P-C4' energy: -23.750 flat angles P-C4'-P energy: -18.016 tors. eta vs tors. theta energy: -30.711 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: 8 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -356.596192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.596192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.905689 (E_RNA) where: Base-Base interactions energy: -244.885 where: short stacking energy: -109.641 Base-Backbone interact. energy: -0.022 local terms energy: -111.998189 where: bonds (distance) C4'-P energy: -18.328 bonds (distance) P-C4' energy: -19.180 flat angles C4'-P-C4' energy: -25.189 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: -31.688 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -331.401471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.401471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.847133 (E_RNA) where: Base-Base interactions energy: -222.982 where: short stacking energy: -95.950 Base-Backbone interact. energy: -0.158 local terms energy: -108.706756 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -22.363 flat angles C4'-P-C4' energy: -26.076 flat angles P-C4'-P energy: -13.313 tors. eta vs tors. theta energy: -24.475 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: 6 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -331.441410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.441410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.447571 (E_RNA) where: Base-Base interactions energy: -227.686 where: short stacking energy: -97.676 Base-Backbone interact. energy: -0.860 local terms energy: -103.901751 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -18.853 flat angles C4'-P-C4' energy: -16.541 flat angles P-C4'-P energy: -15.608 tors. eta vs tors. theta energy: -29.874 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -409.526872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.526872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.829378 (E_RNA) where: Base-Base interactions energy: -274.475 where: short stacking energy: -126.344 Base-Backbone interact. energy: -0.218 local terms energy: -135.136518 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -23.095 flat angles C4'-P-C4' energy: -25.773 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -40.604 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -409.288732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.288732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.405757 (E_RNA) where: Base-Base interactions energy: -282.275 where: short stacking energy: -124.329 Base-Backbone interact. energy: -0.008 local terms energy: -127.122597 where: bonds (distance) C4'-P energy: -22.237 bonds (distance) P-C4' energy: -24.078 flat angles C4'-P-C4' energy: -25.932 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -35.758 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -407.340516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.340516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.443707 (E_RNA) where: Base-Base interactions energy: -281.526 where: short stacking energy: -123.170 Base-Backbone interact. energy: -0.150 local terms energy: -125.768385 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -25.776 flat angles C4'-P-C4' energy: -23.270 flat angles P-C4'-P energy: -17.005 tors. eta vs tors. theta energy: -38.004 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: 140 Temperature: 1.050000 Total energy: -394.180024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.180024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.293788 (E_RNA) where: Base-Base interactions energy: -268.542 where: short stacking energy: -117.190 Base-Backbone interact. energy: -1.361 local terms energy: -124.390529 where: bonds (distance) C4'-P energy: -16.247 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -27.526 flat angles P-C4'-P energy: -16.285 tors. eta vs tors. theta energy: -37.966 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -373.928819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.928819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.271027 (E_RNA) where: Base-Base interactions energy: -254.993 where: short stacking energy: -122.117 Base-Backbone interact. energy: -0.533 local terms energy: -118.744934 where: bonds (distance) C4'-P energy: -18.704 bonds (distance) P-C4' energy: -23.571 flat angles C4'-P-C4' energy: -23.891 flat angles P-C4'-P energy: -16.376 tors. eta vs tors. theta energy: -36.203 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -376.224241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.224241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.358905 (E_RNA) where: Base-Base interactions energy: -262.186 where: short stacking energy: -113.829 Base-Backbone interact. energy: -0.922 local terms energy: -113.250689 where: bonds (distance) C4'-P energy: -20.683 bonds (distance) P-C4' energy: -21.254 flat angles C4'-P-C4' energy: -21.659 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -28.634 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: 8 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -371.628880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.628880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.687530 (E_RNA) where: Base-Base interactions energy: -256.009 where: short stacking energy: -115.192 Base-Backbone interact. energy: -0.327 local terms energy: -115.351160 where: bonds (distance) C4'-P energy: -18.498 bonds (distance) P-C4' energy: -25.520 flat angles C4'-P-C4' energy: -19.175 flat angles P-C4'-P energy: -15.504 tors. eta vs tors. theta energy: -36.654 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: 8, replica: 3 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -333.799492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.799492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.358708 (E_RNA) where: Base-Base interactions energy: -234.644 where: short stacking energy: -104.012 Base-Backbone interact. energy: -0.097 local terms energy: -99.618224 where: bonds (distance) C4'-P energy: -15.589 bonds (distance) P-C4' energy: -19.850 flat angles C4'-P-C4' energy: -22.315 flat angles P-C4'-P energy: -11.430 tors. eta vs tors. theta energy: -30.434 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -333.243794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.243794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.245714 (E_RNA) where: Base-Base interactions energy: -231.800 where: short stacking energy: -97.643 Base-Backbone interact. energy: -0.140 local terms energy: -102.306110 where: bonds (distance) C4'-P energy: -19.313 bonds (distance) P-C4' energy: -20.905 flat angles C4'-P-C4' energy: -22.749 flat angles P-C4'-P energy: -11.212 tors. eta vs tors. theta energy: -28.127 Dist. restrs. and SS energy: 1.002 (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: 140 Temperature: 1.350000 Total energy: -329.069064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.069064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.354457 (E_RNA) where: Base-Base interactions energy: -226.236 where: short stacking energy: -94.745 Base-Backbone interact. energy: -0.153 local terms energy: -102.965460 where: bonds (distance) C4'-P energy: -19.016 bonds (distance) P-C4' energy: -27.564 flat angles C4'-P-C4' energy: -23.372 flat angles P-C4'-P energy: -7.309 tors. eta vs tors. theta energy: -25.705 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: 1, replica: 5 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -414.006924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.006924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.163497 (E_RNA) where: Base-Base interactions energy: -282.490 where: short stacking energy: -134.918 Base-Backbone interact. energy: -0.286 local terms energy: -131.387904 where: bonds (distance) C4'-P energy: -28.369 bonds (distance) P-C4' energy: -24.155 flat angles C4'-P-C4' energy: -27.367 flat angles P-C4'-P energy: -14.077 tors. eta vs tors. theta energy: -37.420 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: 9 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -405.104687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.104687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.377377 (E_RNA) where: Base-Base interactions energy: -274.926 where: short stacking energy: -119.589 Base-Backbone interact. energy: -0.112 local terms energy: -130.339111 where: bonds (distance) C4'-P energy: -24.477 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -28.419 flat angles P-C4'-P energy: -13.443 tors. eta vs tors. theta energy: -38.387 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -406.085008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.085008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.380739 (E_RNA) where: Base-Base interactions energy: -276.496 where: short stacking energy: -128.467 Base-Backbone interact. energy: -0.697 local terms energy: -129.188051 where: bonds (distance) C4'-P energy: -24.191 bonds (distance) P-C4' energy: -21.562 flat angles C4'-P-C4' energy: -25.306 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -36.152 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: 1 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -385.959529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.959529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.366077 (E_RNA) where: Base-Base interactions energy: -261.035 where: short stacking energy: -117.280 Base-Backbone interact. energy: -0.991 local terms energy: -124.339189 where: bonds (distance) C4'-P energy: -21.040 bonds (distance) P-C4' energy: -25.586 flat angles C4'-P-C4' energy: -24.952 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -31.703 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -369.350029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.350029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.501256 (E_RNA) where: Base-Base interactions energy: -250.804 where: short stacking energy: -110.620 Base-Backbone interact. energy: -0.753 local terms energy: -117.944720 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -20.554 flat angles C4'-P-C4' energy: -26.268 flat angles P-C4'-P energy: -12.538 tors. eta vs tors. theta energy: -34.975 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: 8 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -372.161706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.161706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.292321 (E_RNA) where: Base-Base interactions energy: -247.117 where: short stacking energy: -104.603 Base-Backbone interact. energy: -0.613 local terms energy: -124.561587 where: bonds (distance) C4'-P energy: -23.165 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -27.151 flat angles P-C4'-P energy: -17.790 tors. eta vs tors. theta energy: -31.582 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: 7 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -376.084880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.084880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.648943 (E_RNA) where: Base-Base interactions energy: -265.560 where: short stacking energy: -124.236 Base-Backbone interact. energy: -0.039 local terms energy: -111.050860 where: bonds (distance) C4'-P energy: -13.101 bonds (distance) P-C4' energy: -22.368 flat angles C4'-P-C4' energy: -24.057 flat angles P-C4'-P energy: -13.655 tors. eta vs tors. theta energy: -37.871 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: 141 Temperature: 1.250000 Total energy: -332.931205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.931205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.224603 (E_RNA) where: Base-Base interactions energy: -221.218 where: short stacking energy: -95.446 Base-Backbone interact. energy: -0.179 local terms energy: -111.827528 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -24.025 flat angles P-C4'-P energy: -16.782 tors. eta vs tors. theta energy: -25.040 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -329.433604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.433604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.835987 (E_RNA) where: Base-Base interactions energy: -226.533 where: short stacking energy: -102.384 Base-Backbone interact. energy: -1.184 local terms energy: -102.119061 where: bonds (distance) C4'-P energy: -14.772 bonds (distance) P-C4' energy: -22.359 flat angles C4'-P-C4' energy: -21.679 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -26.270 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -332.440100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.440100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.866544 (E_RNA) where: Base-Base interactions energy: -238.898 where: short stacking energy: -99.482 Base-Backbone interact. energy: 0.865 local terms energy: -94.833881 where: bonds (distance) C4'-P energy: -17.136 bonds (distance) P-C4' energy: -19.597 flat angles C4'-P-C4' energy: -16.391 flat angles P-C4'-P energy: -15.320 tors. eta vs tors. theta energy: -26.389 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: 5 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -414.006732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.006732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.477039 (E_RNA) where: Base-Base interactions energy: -284.092 where: short stacking energy: -123.858 Base-Backbone interact. energy: -0.425 local terms energy: -129.959693 where: bonds (distance) C4'-P energy: -21.145 bonds (distance) P-C4' energy: -23.408 flat angles C4'-P-C4' energy: -27.960 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -37.792 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: 2, replica: 9 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -407.214808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.214808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.270308 (E_RNA) where: Base-Base interactions energy: -278.825 where: short stacking energy: -119.003 Base-Backbone interact. energy: -0.092 local terms energy: -128.352756 where: bonds (distance) C4'-P energy: -23.723 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -26.744 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -37.597 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -401.079049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.079049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.264062 (E_RNA) where: Base-Base interactions energy: -274.059 where: short stacking energy: -116.731 Base-Backbone interact. energy: -0.007 local terms energy: -127.198079 where: bonds (distance) C4'-P energy: -22.237 bonds (distance) P-C4' energy: -21.902 flat angles C4'-P-C4' energy: -26.619 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -37.814 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -379.942031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.942031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.036060 (E_RNA) where: Base-Base interactions energy: -257.439 where: short stacking energy: -112.494 Base-Backbone interact. energy: -0.626 local terms energy: -121.971774 where: bonds (distance) C4'-P energy: -20.303 bonds (distance) P-C4' energy: -21.501 flat angles C4'-P-C4' energy: -27.509 flat angles P-C4'-P energy: -18.612 tors. eta vs tors. theta energy: -34.047 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -377.076099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.076099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.423358 (E_RNA) where: Base-Base interactions energy: -255.077 where: short stacking energy: -112.470 Base-Backbone interact. energy: -0.803 local terms energy: -121.544201 where: bonds (distance) C4'-P energy: -20.495 bonds (distance) P-C4' energy: -21.745 flat angles C4'-P-C4' energy: -26.057 flat angles P-C4'-P energy: -18.985 tors. eta vs tors. theta energy: -34.263 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -382.358384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.358384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.016664 (E_RNA) where: Base-Base interactions energy: -264.832 where: short stacking energy: -110.172 Base-Backbone interact. energy: -0.186 local terms energy: -117.998250 where: bonds (distance) C4'-P energy: -18.551 bonds (distance) P-C4' energy: -18.959 flat angles C4'-P-C4' energy: -21.200 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -37.966 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -345.030518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.030518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.332674 (E_RNA) where: Base-Base interactions energy: -253.983 where: short stacking energy: -109.485 Base-Backbone interact. energy: -0.178 local terms energy: -91.171535 where: bonds (distance) C4'-P energy: -12.970 bonds (distance) P-C4' energy: -17.059 flat angles C4'-P-C4' energy: -22.198 flat angles P-C4'-P energy: -10.461 tors. eta vs tors. theta energy: -28.484 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: 7 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -368.407393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.407393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.417230 (E_RNA) where: Base-Base interactions energy: -252.291 where: short stacking energy: -111.007 Base-Backbone interact. energy: -0.350 local terms energy: -116.776216 where: bonds (distance) C4'-P energy: -21.537 bonds (distance) P-C4' energy: -11.533 flat angles C4'-P-C4' energy: -25.578 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -38.257 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -324.189235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.189235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.333293 (E_RNA) where: Base-Base interactions energy: -235.049 where: short stacking energy: -93.088 Base-Backbone interact. energy: -0.987 local terms energy: -88.297062 where: bonds (distance) C4'-P energy: -11.183 bonds (distance) P-C4' energy: -19.484 flat angles C4'-P-C4' energy: -22.412 flat angles P-C4'-P energy: -14.704 tors. eta vs tors. theta energy: -20.514 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: 10, replica: 3 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -328.254677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.254677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.602113 (E_RNA) where: Base-Base interactions energy: -226.103 where: short stacking energy: -105.771 Base-Backbone interact. energy: -0.130 local terms energy: -102.368948 where: bonds (distance) C4'-P energy: -18.278 bonds (distance) P-C4' energy: -15.150 flat angles C4'-P-C4' energy: -24.579 flat angles P-C4'-P energy: -12.278 tors. eta vs tors. theta energy: -32.084 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -413.138370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.138370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.374365 (E_RNA) where: Base-Base interactions energy: -276.401 where: short stacking energy: -126.707 Base-Backbone interact. energy: -0.000 local terms energy: -136.972677 where: bonds (distance) C4'-P energy: -22.805 bonds (distance) P-C4' energy: -27.093 flat angles C4'-P-C4' energy: -24.197 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -40.410 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -417.344147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.344147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.455109 (E_RNA) where: Base-Base interactions energy: -287.290 where: short stacking energy: -128.055 Base-Backbone interact. energy: -0.242 local terms energy: -129.923311 where: bonds (distance) C4'-P energy: -18.950 bonds (distance) P-C4' energy: -22.585 flat angles C4'-P-C4' energy: -28.810 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -39.808 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -391.459765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.459765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.609810 (E_RNA) where: Base-Base interactions energy: -278.815 where: short stacking energy: -121.871 Base-Backbone interact. energy: -0.053 local terms energy: -112.741713 where: bonds (distance) C4'-P energy: -18.345 bonds (distance) P-C4' energy: -23.650 flat angles C4'-P-C4' energy: -22.742 flat angles P-C4'-P energy: -13.713 tors. eta vs tors. theta energy: -34.291 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -395.089574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.089574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.173728 (E_RNA) where: Base-Base interactions energy: -272.520 where: short stacking energy: -117.234 Base-Backbone interact. energy: -0.186 local terms energy: -122.467369 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -24.034 flat angles C4'-P-C4' energy: -25.577 flat angles P-C4'-P energy: -16.205 tors. eta vs tors. theta energy: -32.324 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -379.321769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.321769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.832326 (E_RNA) where: Base-Base interactions energy: -255.142 where: short stacking energy: -115.528 Base-Backbone interact. energy: -0.419 local terms energy: -124.270964 where: bonds (distance) C4'-P energy: -22.352 bonds (distance) P-C4' energy: -22.025 flat angles C4'-P-C4' energy: -27.979 flat angles P-C4'-P energy: -16.080 tors. eta vs tors. theta energy: -35.834 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: 6 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -355.853423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.853423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.701639 (E_RNA) where: Base-Base interactions energy: -238.143 where: short stacking energy: -109.752 Base-Backbone interact. energy: -0.006 local terms energy: -118.551892 where: bonds (distance) C4'-P energy: -22.734 bonds (distance) P-C4' energy: -21.994 flat angles C4'-P-C4' energy: -25.288 flat angles P-C4'-P energy: -15.105 tors. eta vs tors. theta energy: -33.431 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -354.383789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.383789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.684151 (E_RNA) where: Base-Base interactions energy: -242.695 where: short stacking energy: -105.800 Base-Backbone interact. energy: -0.050 local terms energy: -111.938940 where: bonds (distance) C4'-P energy: -19.297 bonds (distance) P-C4' energy: -17.311 flat angles C4'-P-C4' energy: -22.279 flat angles P-C4'-P energy: -20.649 tors. eta vs tors. theta energy: -32.403 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: 10 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -346.856049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.856049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.115019 (E_RNA) where: Base-Base interactions energy: -233.907 where: short stacking energy: -103.126 Base-Backbone interact. energy: -0.155 local terms energy: -113.052577 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -26.047 flat angles P-C4'-P energy: -16.731 tors. eta vs tors. theta energy: -28.590 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -346.966035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.966035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.257267 (E_RNA) where: Base-Base interactions energy: -239.030 where: short stacking energy: -97.311 Base-Backbone interact. energy: -0.480 local terms energy: -107.747246 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -19.663 flat angles C4'-P-C4' energy: -21.488 flat angles P-C4'-P energy: -16.978 tors. eta vs tors. theta energy: -26.837 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: 3 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -294.389164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.389164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.461020 (E_RNA) where: Base-Base interactions energy: -202.162 where: short stacking energy: -81.175 Base-Backbone interact. energy: 2.295 local terms energy: -94.594952 where: bonds (distance) C4'-P energy: -20.161 bonds (distance) P-C4' energy: -21.959 flat angles C4'-P-C4' energy: -21.047 flat angles P-C4'-P energy: -8.985 tors. eta vs tors. theta energy: -22.442 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: 1, replica: 5 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -416.152950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.152950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.594341 (E_RNA) where: Base-Base interactions energy: -285.672 where: short stacking energy: -133.704 Base-Backbone interact. energy: -0.432 local terms energy: -130.491096 where: bonds (distance) C4'-P energy: -29.208 bonds (distance) P-C4' energy: -18.065 flat angles C4'-P-C4' energy: -26.660 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -37.228 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -416.923304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.923304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.992491 (E_RNA) where: Base-Base interactions energy: -288.110 where: short stacking energy: -123.110 Base-Backbone interact. energy: -0.368 local terms energy: -128.514312 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -21.133 flat angles C4'-P-C4' energy: -28.401 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -33.752 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: 4 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -391.480276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.480276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.685828 (E_RNA) where: Base-Base interactions energy: -257.569 where: short stacking energy: -113.002 Base-Backbone interact. energy: -0.180 local terms energy: -133.937110 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -25.531 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -37.766 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -392.036604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.036604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.297728 (E_RNA) where: Base-Base interactions energy: -258.620 where: short stacking energy: -107.505 Base-Backbone interact. energy: -0.123 local terms energy: -133.555564 where: bonds (distance) C4'-P energy: -25.855 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -25.141 flat angles P-C4'-P energy: -18.142 tors. eta vs tors. theta energy: -38.011 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -374.836276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.836276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.048992 (E_RNA) where: Base-Base interactions energy: -256.460 where: short stacking energy: -113.495 Base-Backbone interact. energy: -0.069 local terms energy: -118.519792 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -19.072 flat angles C4'-P-C4' energy: -25.600 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -31.126 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -373.266337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.266337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.657573 (E_RNA) where: Base-Base interactions energy: -256.160 where: short stacking energy: -119.746 Base-Backbone interact. energy: -0.025 local terms energy: -118.472560 where: bonds (distance) C4'-P energy: -23.715 bonds (distance) P-C4' energy: -22.043 flat angles C4'-P-C4' energy: -24.446 flat angles P-C4'-P energy: -14.482 tors. eta vs tors. theta energy: -33.785 Dist. restrs. and SS energy: 1.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -331.163693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.163693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.504800 (E_RNA) where: Base-Base interactions energy: -230.705 where: short stacking energy: -102.253 Base-Backbone interact. energy: -0.280 local terms energy: -100.519868 where: bonds (distance) C4'-P energy: -16.463 bonds (distance) P-C4' energy: -22.773 flat angles C4'-P-C4' energy: -25.938 flat angles P-C4'-P energy: -9.540 tors. eta vs tors. theta energy: -25.805 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: 8 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -354.253943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.253943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.411592 (E_RNA) where: Base-Base interactions energy: -247.355 where: short stacking energy: -109.324 Base-Backbone interact. energy: -1.147 local terms energy: -105.910149 where: bonds (distance) C4'-P energy: -19.140 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -16.268 flat angles P-C4'-P energy: -15.143 tors. eta vs tors. theta energy: -28.394 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: 7 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -340.053570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.053570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.429125 (E_RNA) where: Base-Base interactions energy: -238.575 where: short stacking energy: -105.539 Base-Backbone interact. energy: -0.110 local terms energy: -101.744223 where: bonds (distance) C4'-P energy: -14.266 bonds (distance) P-C4' energy: -22.968 flat angles C4'-P-C4' energy: -22.362 flat angles P-C4'-P energy: -15.843 tors. eta vs tors. theta energy: -26.306 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: 3 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -333.665361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.665361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.013242 (E_RNA) where: Base-Base interactions energy: -240.520 where: short stacking energy: -108.619 Base-Backbone interact. energy: -1.175 local terms energy: -92.317815 where: bonds (distance) C4'-P energy: -14.112 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -21.872 flat angles P-C4'-P energy: -9.591 tors. eta vs tors. theta energy: -25.061 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: 1, replica: 5 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -419.349012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.349012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.407730 (E_RNA) where: Base-Base interactions energy: -281.462 where: short stacking energy: -125.448 Base-Backbone interact. energy: -0.634 local terms energy: -137.312328 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -23.492 flat angles C4'-P-C4' energy: -27.637 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -41.912 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: 145 Temperature: 0.950000 Total energy: -402.567207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.567207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.347921 (E_RNA) where: Base-Base interactions energy: -273.177 where: short stacking energy: -125.660 Base-Backbone interact. energy: -0.662 local terms energy: -129.508709 where: bonds (distance) C4'-P energy: -25.889 bonds (distance) P-C4' energy: -19.187 flat angles C4'-P-C4' energy: -23.984 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -38.958 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -400.536735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.536735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.001586 (E_RNA) where: Base-Base interactions energy: -276.791 where: short stacking energy: -121.701 Base-Backbone interact. energy: -0.054 local terms energy: -124.155941 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -22.033 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -34.317 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -390.931994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.931994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.025614 (E_RNA) where: Base-Base interactions energy: -261.502 where: short stacking energy: -126.070 Base-Backbone interact. energy: -0.050 local terms energy: -129.473902 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -25.365 flat angles P-C4'-P energy: -19.216 tors. eta vs tors. theta energy: -37.594 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -382.174719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.174719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.269124 (E_RNA) where: Base-Base interactions energy: -266.146 where: short stacking energy: -118.320 Base-Backbone interact. energy: -0.072 local terms energy: -116.050672 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -19.990 flat angles C4'-P-C4' energy: -26.179 flat angles P-C4'-P energy: -11.780 tors. eta vs tors. theta energy: -32.836 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: 6 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -357.783983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.783983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.187360 (E_RNA) where: Base-Base interactions energy: -248.915 where: short stacking energy: -107.088 Base-Backbone interact. energy: -0.241 local terms energy: -109.031780 where: bonds (distance) C4'-P energy: -20.481 bonds (distance) P-C4' energy: -19.103 flat angles C4'-P-C4' energy: -25.992 flat angles P-C4'-P energy: -16.107 tors. eta vs tors. theta energy: -27.348 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -340.596486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.596486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.899041 (E_RNA) where: Base-Base interactions energy: -232.173 where: short stacking energy: -103.944 Base-Backbone interact. energy: -0.673 local terms energy: -108.053737 where: bonds (distance) C4'-P energy: -21.550 bonds (distance) P-C4' energy: -17.595 flat angles C4'-P-C4' energy: -24.343 flat angles P-C4'-P energy: -13.635 tors. eta vs tors. theta energy: -30.930 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: 145 Temperature: 1.250000 Total energy: -350.911513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.911513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.486324 (E_RNA) where: Base-Base interactions energy: -245.958 where: short stacking energy: -101.702 Base-Backbone interact. energy: -0.389 local terms energy: -105.139445 where: bonds (distance) C4'-P energy: -12.199 bonds (distance) P-C4' energy: -23.026 flat angles C4'-P-C4' energy: -24.241 flat angles P-C4'-P energy: -12.914 tors. eta vs tors. theta energy: -32.759 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: 9, replica: 8 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -379.345760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.345760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.723338 (E_RNA) where: Base-Base interactions energy: -263.569 where: short stacking energy: -124.283 Base-Backbone interact. energy: -0.011 local terms energy: -116.143412 where: bonds (distance) C4'-P energy: -21.570 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -15.302 flat angles P-C4'-P energy: -16.168 tors. eta vs tors. theta energy: -36.416 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: 145 Temperature: 1.350000 Total energy: -323.761753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.761753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.134549 (E_RNA) where: Base-Base interactions energy: -221.690 where: short stacking energy: -84.873 Base-Backbone interact. energy: 0.150 local terms energy: -102.594212 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -16.867 flat angles C4'-P-C4' energy: -20.801 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -22.441 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: 5 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -424.850860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.850860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.935742 (E_RNA) where: Base-Base interactions energy: -284.398 where: short stacking energy: -125.306 Base-Backbone interact. energy: -0.960 local terms energy: -139.577778 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -26.784 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -38.552 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: 4 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -412.830285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.830285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.979888 (E_RNA) where: Base-Base interactions energy: -290.507 where: short stacking energy: -126.488 Base-Backbone interact. energy: 1.766 local terms energy: -124.238794 where: bonds (distance) C4'-P energy: -20.279 bonds (distance) P-C4' energy: -22.776 flat angles C4'-P-C4' energy: -27.038 flat angles P-C4'-P energy: -17.264 tors. eta vs tors. theta energy: -36.882 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: 146 Temperature: 1.000000 Total energy: -401.227215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.227215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.360253 (E_RNA) where: Base-Base interactions energy: -276.940 where: short stacking energy: -122.785 Base-Backbone interact. energy: -1.594 local terms energy: -122.826189 where: bonds (distance) C4'-P energy: -20.572 bonds (distance) P-C4' energy: -21.984 flat angles C4'-P-C4' energy: -27.732 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -33.335 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: 4, replica: 1 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -379.560353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.560353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.867625 (E_RNA) where: Base-Base interactions energy: -260.531 where: short stacking energy: -121.124 Base-Backbone interact. energy: -0.413 local terms energy: -118.924351 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -21.873 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -34.276 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -378.192478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.192478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.361388 (E_RNA) where: Base-Base interactions energy: -261.200 where: short stacking energy: -108.963 Base-Backbone interact. energy: -0.303 local terms energy: -116.858531 where: bonds (distance) C4'-P energy: -21.923 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -19.488 flat angles P-C4'-P energy: -12.916 tors. eta vs tors. theta energy: -36.365 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: 146 Temperature: 1.150000 Total energy: -366.936446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.936446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.293798 (E_RNA) where: Base-Base interactions energy: -252.424 where: short stacking energy: -111.113 Base-Backbone interact. energy: -0.315 local terms energy: -114.554432 where: bonds (distance) C4'-P energy: -26.232 bonds (distance) P-C4' energy: -16.499 flat angles C4'-P-C4' energy: -22.644 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: -31.202 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -367.621960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.621960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.669791 (E_RNA) where: Base-Base interactions energy: -251.762 where: short stacking energy: -110.867 Base-Backbone interact. energy: -0.703 local terms energy: -115.204817 where: bonds (distance) C4'-P energy: -16.835 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -22.260 flat angles P-C4'-P energy: -15.998 tors. eta vs tors. theta energy: -35.150 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: 8, replica: 10 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -344.281378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.281378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.658472 (E_RNA) where: Base-Base interactions energy: -243.503 where: short stacking energy: -110.238 Base-Backbone interact. energy: -0.978 local terms energy: -100.177222 where: bonds (distance) C4'-P energy: -17.641 bonds (distance) P-C4' energy: -20.486 flat angles C4'-P-C4' energy: -21.910 flat angles P-C4'-P energy: -10.995 tors. eta vs tors. theta energy: -29.147 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -345.747351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.747351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.236517 (E_RNA) where: Base-Base interactions energy: -235.753 where: short stacking energy: -100.305 Base-Backbone interact. energy: -0.788 local terms energy: -109.695624 where: bonds (distance) C4'-P energy: -19.562 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -20.724 flat angles P-C4'-P energy: -16.367 tors. eta vs tors. theta energy: -27.940 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -343.277009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.277009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.503962 (E_RNA) where: Base-Base interactions energy: -240.040 where: short stacking energy: -111.431 Base-Backbone interact. energy: -0.693 local terms energy: -102.770838 where: bonds (distance) C4'-P energy: -19.861 bonds (distance) P-C4' energy: -16.170 flat angles C4'-P-C4' energy: -21.429 flat angles P-C4'-P energy: -16.961 tors. eta vs tors. theta energy: -28.350 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: 147 Temperature: 0.900000 Total energy: -419.358660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.358660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.522067 (E_RNA) where: Base-Base interactions energy: -286.109 where: short stacking energy: -130.389 Base-Backbone interact. energy: -0.096 local terms energy: -133.317343 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -22.590 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: -35.942 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -401.825052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.825052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.341410 (E_RNA) where: Base-Base interactions energy: -273.590 where: short stacking energy: -127.622 Base-Backbone interact. energy: -0.022 local terms energy: -128.728849 where: bonds (distance) C4'-P energy: -18.631 bonds (distance) P-C4' energy: -23.602 flat angles C4'-P-C4' energy: -26.342 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -39.130 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: 3, replica: 4 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -399.359223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.359223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.524197 (E_RNA) where: Base-Base interactions energy: -274.072 where: short stacking energy: -120.210 Base-Backbone interact. energy: -0.001 local terms energy: -125.452125 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -20.590 flat angles C4'-P-C4' energy: -27.298 flat angles P-C4'-P energy: -16.203 tors. eta vs tors. theta energy: -35.867 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -381.722398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.722398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.764782 (E_RNA) where: Base-Base interactions energy: -262.716 where: short stacking energy: -113.950 Base-Backbone interact. energy: -0.244 local terms energy: -118.805140 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -25.527 flat angles C4'-P-C4' energy: -17.441 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -34.236 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: 6 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -359.465253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.465253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.553858 (E_RNA) where: Base-Base interactions energy: -243.739 where: short stacking energy: -104.474 Base-Backbone interact. energy: -0.140 local terms energy: -115.674077 where: bonds (distance) C4'-P energy: -20.820 bonds (distance) P-C4' energy: -22.589 flat angles C4'-P-C4' energy: -25.167 flat angles P-C4'-P energy: -18.465 tors. eta vs tors. theta energy: -28.633 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: 7 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -390.661762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.661762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.749411 (E_RNA) where: Base-Base interactions energy: -266.911 where: short stacking energy: -115.159 Base-Backbone interact. energy: -0.828 local terms energy: -123.010830 where: bonds (distance) C4'-P energy: -18.948 bonds (distance) P-C4' energy: -24.351 flat angles C4'-P-C4' energy: -24.368 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -36.512 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: 2 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -367.971471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.971471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.126283 (E_RNA) where: Base-Base interactions energy: -253.243 where: short stacking energy: -121.527 Base-Backbone interact. energy: -0.679 local terms energy: -114.204083 where: bonds (distance) C4'-P energy: -15.960 bonds (distance) P-C4' energy: -18.543 flat angles C4'-P-C4' energy: -24.908 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -35.644 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: 8 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -355.155965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.155965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.444489 (E_RNA) where: Base-Base interactions energy: -256.397 where: short stacking energy: -107.323 Base-Backbone interact. energy: -0.290 local terms energy: -98.757992 where: bonds (distance) C4'-P energy: -13.174 bonds (distance) P-C4' energy: -13.282 flat angles C4'-P-C4' energy: -23.544 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -29.349 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: 10 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -337.715866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.715866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.482431 (E_RNA) where: Base-Base interactions energy: -227.909 where: short stacking energy: -102.638 Base-Backbone interact. energy: -1.388 local terms energy: -109.185869 where: bonds (distance) C4'-P energy: -19.294 bonds (distance) P-C4' energy: -22.832 flat angles C4'-P-C4' energy: -21.050 flat angles P-C4'-P energy: -17.199 tors. eta vs tors. theta energy: -28.811 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -341.129409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.129409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.409434 (E_RNA) where: Base-Base interactions energy: -224.812 where: short stacking energy: -94.241 Base-Backbone interact. energy: -0.214 local terms energy: -116.383364 where: bonds (distance) C4'-P energy: -24.021 bonds (distance) P-C4' energy: -19.558 flat angles C4'-P-C4' energy: -22.470 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -30.522 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -413.100491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.100491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.481499 (E_RNA) where: Base-Base interactions energy: -287.554 where: short stacking energy: -129.365 Base-Backbone interact. energy: -0.652 local terms energy: -125.276211 where: bonds (distance) C4'-P energy: -19.424 bonds (distance) P-C4' energy: -22.579 flat angles C4'-P-C4' energy: -25.650 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -37.343 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -413.603988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.603988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.683982 (E_RNA) where: Base-Base interactions energy: -286.326 where: short stacking energy: -131.298 Base-Backbone interact. energy: -0.005 local terms energy: -127.353077 where: bonds (distance) C4'-P energy: -23.682 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -23.924 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -34.529 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -410.995872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.995872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.132894 (E_RNA) where: Base-Base interactions energy: -280.641 where: short stacking energy: -125.305 Base-Backbone interact. energy: -0.001 local terms energy: -130.491707 where: bonds (distance) C4'-P energy: -23.065 bonds (distance) P-C4' energy: -26.903 flat angles C4'-P-C4' energy: -23.900 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: -38.678 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: 1 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -400.407461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.407461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.724759 (E_RNA) where: Base-Base interactions energy: -271.548 where: short stacking energy: -127.797 Base-Backbone interact. energy: -0.040 local terms energy: -129.136670 where: bonds (distance) C4'-P energy: -20.814 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -24.966 flat angles P-C4'-P energy: -18.571 tors. eta vs tors. theta energy: -38.463 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -387.271064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.271064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.611316 (E_RNA) where: Base-Base interactions energy: -264.110 where: short stacking energy: -118.473 Base-Backbone interact. energy: -0.173 local terms energy: -123.328105 where: bonds (distance) C4'-P energy: -17.978 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -22.369 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -37.283 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -370.799264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.799264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.958185 (E_RNA) where: Base-Base interactions energy: -251.010 where: short stacking energy: -109.387 Base-Backbone interact. energy: -0.024 local terms energy: -119.923996 where: bonds (distance) C4'-P energy: -24.291 bonds (distance) P-C4' energy: -23.693 flat angles C4'-P-C4' energy: -22.354 flat angles P-C4'-P energy: -14.412 tors. eta vs tors. theta energy: -35.174 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: 148 Temperature: 1.200000 Total energy: -364.621699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.621699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.291386 (E_RNA) where: Base-Base interactions energy: -257.487 where: short stacking energy: -106.050 Base-Backbone interact. energy: -0.107 local terms energy: -107.697276 where: bonds (distance) C4'-P energy: -16.954 bonds (distance) P-C4' energy: -21.464 flat angles C4'-P-C4' energy: -23.823 flat angles P-C4'-P energy: -14.804 tors. eta vs tors. theta energy: -30.652 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -356.082991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.082991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.295846 (E_RNA) where: Base-Base interactions energy: -244.393 where: short stacking energy: -105.154 Base-Backbone interact. energy: -0.432 local terms energy: -111.471025 where: bonds (distance) C4'-P energy: -18.260 bonds (distance) P-C4' energy: -19.165 flat angles C4'-P-C4' energy: -24.093 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: -31.498 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: 148 Temperature: 1.300000 Total energy: -349.549468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.549468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.788335 (E_RNA) where: Base-Base interactions energy: -236.191 where: short stacking energy: -95.926 Base-Backbone interact. energy: -0.003 local terms energy: -113.594681 where: bonds (distance) C4'-P energy: -18.268 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -17.057 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -32.044 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: 10 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -332.447778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.447778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.012607 (E_RNA) where: Base-Base interactions energy: -227.763 where: short stacking energy: -99.628 Base-Backbone interact. energy: -1.755 local terms energy: -103.493922 where: bonds (distance) C4'-P energy: -18.631 bonds (distance) P-C4' energy: -21.228 flat angles C4'-P-C4' energy: -22.519 flat angles P-C4'-P energy: -15.368 tors. eta vs tors. theta energy: -25.748 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -415.387658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.387658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.508500 (E_RNA) where: Base-Base interactions energy: -288.314 where: short stacking energy: -134.344 Base-Backbone interact. energy: -0.631 local terms energy: -126.563300 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -20.573 flat angles C4'-P-C4' energy: -26.931 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: -34.444 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -401.414103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.414103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.517239 (E_RNA) where: Base-Base interactions energy: -290.513 where: short stacking energy: -123.141 Base-Backbone interact. energy: 0.349 local terms energy: -111.353114 where: bonds (distance) C4'-P energy: -12.726 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -26.416 flat angles P-C4'-P energy: -12.513 tors. eta vs tors. theta energy: -33.538 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -417.773743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.773743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.932530 (E_RNA) where: Base-Base interactions energy: -294.310 where: short stacking energy: -134.202 Base-Backbone interact. energy: -0.885 local terms energy: -122.737601 where: bonds (distance) C4'-P energy: -21.317 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -12.398 tors. eta vs tors. theta energy: -35.468 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -398.226985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.226985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.815928 (E_RNA) where: Base-Base interactions energy: -276.557 where: short stacking energy: -119.069 Base-Backbone interact. energy: -0.010 local terms energy: -122.249191 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -20.058 flat angles C4'-P-C4' energy: -26.064 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -32.410 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -373.367258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.367258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.659542 (E_RNA) where: Base-Base interactions energy: -255.087 where: short stacking energy: -122.240 Base-Backbone interact. energy: -0.381 local terms energy: -118.192321 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -23.545 flat angles C4'-P-C4' energy: -24.353 flat angles P-C4'-P energy: -16.988 tors. eta vs tors. theta energy: -31.293 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -364.589530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.589530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.743592 (E_RNA) where: Base-Base interactions energy: -245.452 where: short stacking energy: -109.273 Base-Backbone interact. energy: -0.517 local terms energy: -118.774449 where: bonds (distance) C4'-P energy: -20.722 bonds (distance) P-C4' energy: -22.422 flat angles C4'-P-C4' energy: -26.692 flat angles P-C4'-P energy: -15.163 tors. eta vs tors. theta energy: -33.775 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: 149 Temperature: 1.200000 Total energy: -357.470478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.470478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.925585 (E_RNA) where: Base-Base interactions energy: -244.578 where: short stacking energy: -104.684 Base-Backbone interact. energy: 0.377 local terms energy: -113.724716 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -22.574 flat angles C4'-P-C4' energy: -23.722 flat angles P-C4'-P energy: -17.044 tors. eta vs tors. theta energy: -30.312 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -348.208048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.208048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.541047 (E_RNA) where: Base-Base interactions energy: -243.005 where: short stacking energy: -109.406 Base-Backbone interact. energy: -0.072 local terms energy: -106.464575 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -19.375 flat angles C4'-P-C4' energy: -18.264 flat angles P-C4'-P energy: -13.173 tors. eta vs tors. theta energy: -35.036 Dist. restrs. and SS energy: 1.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -339.246907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.246907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.587013 (E_RNA) where: Base-Base interactions energy: -228.125 where: short stacking energy: -100.408 Base-Backbone interact. energy: -1.025 local terms energy: -110.436927 where: bonds (distance) C4'-P energy: -18.651 bonds (distance) P-C4' energy: -22.131 flat angles C4'-P-C4' energy: -23.514 flat angles P-C4'-P energy: -14.016 tors. eta vs tors. theta energy: -32.126 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: 10 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -334.527967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.527967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.785774 (E_RNA) where: Base-Base interactions energy: -224.418 where: short stacking energy: -101.887 Base-Backbone interact. energy: -0.008 local terms energy: -110.359809 where: bonds (distance) C4'-P energy: -20.337 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -18.746 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -28.674 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: 1, replica: 4 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -407.274623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.274623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.584177 (E_RNA) where: Base-Base interactions energy: -281.038 where: short stacking energy: -126.611 Base-Backbone interact. energy: 0.121 local terms energy: -126.666834 where: bonds (distance) C4'-P energy: -23.240 bonds (distance) P-C4' energy: -21.677 flat angles C4'-P-C4' energy: -26.570 flat angles P-C4'-P energy: -19.179 tors. eta vs tors. theta energy: -36.001 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: 9 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -416.131235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.131235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.266883 (E_RNA) where: Base-Base interactions energy: -283.727 where: short stacking energy: -122.106 Base-Backbone interact. energy: -0.428 local terms energy: -132.111496 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -28.250 flat angles P-C4'-P energy: -13.051 tors. eta vs tors. theta energy: -41.265 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: 1 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -396.652602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.652602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.850890 (E_RNA) where: Base-Base interactions energy: -268.520 where: short stacking energy: -118.307 Base-Backbone interact. energy: 0.171 local terms energy: -128.501716 where: bonds (distance) C4'-P energy: -25.880 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -26.358 flat angles P-C4'-P energy: -14.995 tors. eta vs tors. theta energy: -37.264 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: 150 Temperature: 1.050000 Total energy: -405.892079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.892079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.091975 (E_RNA) where: Base-Base interactions energy: -285.642 where: short stacking energy: -129.580 Base-Backbone interact. energy: -0.003 local terms energy: -120.447327 where: bonds (distance) C4'-P energy: -20.912 bonds (distance) P-C4' energy: -19.120 flat angles C4'-P-C4' energy: -26.882 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -36.842 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: 8 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -365.295857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.295857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.065235 (E_RNA) where: Base-Base interactions energy: -258.360 where: short stacking energy: -103.701 Base-Backbone interact. energy: -0.039 local terms energy: -107.666091 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -17.906 flat angles C4'-P-C4' energy: -24.936 flat angles P-C4'-P energy: -16.936 tors. eta vs tors. theta energy: -27.636 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -373.184306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.184306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.472703 (E_RNA) where: Base-Base interactions energy: -247.953 where: short stacking energy: -105.703 Base-Backbone interact. energy: -0.037 local terms energy: -125.482657 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -25.086 flat angles P-C4'-P energy: -18.160 tors. eta vs tors. theta energy: -28.973 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -355.891884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.891884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.037966 (E_RNA) where: Base-Base interactions energy: -246.765 where: short stacking energy: -113.907 Base-Backbone interact. energy: -0.089 local terms energy: -109.183728 where: bonds (distance) C4'-P energy: -18.627 bonds (distance) P-C4' energy: -19.465 flat angles C4'-P-C4' energy: -24.344 flat angles P-C4'-P energy: -16.749 tors. eta vs tors. theta energy: -29.999 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: 3 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -351.405745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.405745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.948267 (E_RNA) where: Base-Base interactions energy: -232.563 where: short stacking energy: -99.376 Base-Backbone interact. energy: -0.422 local terms energy: -118.963471 where: bonds (distance) C4'-P energy: -23.073 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -25.231 flat angles P-C4'-P energy: -17.449 tors. eta vs tors. theta energy: -27.069 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: 10 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -337.950717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.950717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.988835 (E_RNA) where: Base-Base interactions energy: -230.886 where: short stacking energy: -97.794 Base-Backbone interact. energy: 1.521 local terms energy: -108.623291 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -19.411 flat angles C4'-P-C4' energy: -26.235 flat angles P-C4'-P energy: -15.260 tors. eta vs tors. theta energy: -25.225 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -330.840761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.840761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.968646 (E_RNA) where: Base-Base interactions energy: -226.927 where: short stacking energy: -91.494 Base-Backbone interact. energy: -2.305 local terms energy: -101.737058 where: bonds (distance) C4'-P energy: -17.230 bonds (distance) P-C4' energy: -17.977 flat angles C4'-P-C4' energy: -22.425 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: -26.789 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: 1, replica: 4 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -416.166588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.166588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.218414 (E_RNA) where: Base-Base interactions energy: -280.020 where: short stacking energy: -119.668 Base-Backbone interact. energy: -0.051 local terms energy: -136.147282 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -25.663 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -18.212 tors. eta vs tors. theta energy: -37.297 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: 1 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -410.090541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.090541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.884176 (E_RNA) where: Base-Base interactions energy: -275.179 where: short stacking energy: -126.017 Base-Backbone interact. energy: -0.007 local terms energy: -135.698491 where: bonds (distance) C4'-P energy: -22.465 bonds (distance) P-C4' energy: -26.017 flat angles C4'-P-C4' energy: -24.694 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -39.689 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: 3, replica: 9 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -399.601341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.601341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.115491 (E_RNA) where: Base-Base interactions energy: -267.833 where: short stacking energy: -131.689 Base-Backbone interact. energy: 1.878 local terms energy: -134.160081 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -23.250 flat angles C4'-P-C4' energy: -27.207 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -37.475 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: 5 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -378.360859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.360859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.958616 (E_RNA) where: Base-Base interactions energy: -259.088 where: short stacking energy: -119.061 Base-Backbone interact. energy: -0.052 local terms energy: -119.819392 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -16.913 flat angles C4'-P-C4' energy: -25.986 flat angles P-C4'-P energy: -17.505 tors. eta vs tors. theta energy: -34.394 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -371.372741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.372741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.564069 (E_RNA) where: Base-Base interactions energy: -252.478 where: short stacking energy: -111.578 Base-Backbone interact. energy: 0.079 local terms energy: -119.165095 where: bonds (distance) C4'-P energy: -25.665 bonds (distance) P-C4' energy: -22.295 flat angles C4'-P-C4' energy: -26.447 flat angles P-C4'-P energy: -16.158 tors. eta vs tors. theta energy: -28.600 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: 151 Temperature: 1.150000 Total energy: -364.114519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.114519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.473219 (E_RNA) where: Base-Base interactions energy: -246.543 where: short stacking energy: -107.065 Base-Backbone interact. energy: -0.115 local terms energy: -117.815850 where: bonds (distance) C4'-P energy: -22.779 bonds (distance) P-C4' energy: -18.142 flat angles C4'-P-C4' energy: -25.919 flat angles P-C4'-P energy: -16.166 tors. eta vs tors. theta energy: -34.809 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -363.691665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.691665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.900705 (E_RNA) where: Base-Base interactions energy: -245.271 where: short stacking energy: -108.954 Base-Backbone interact. energy: -0.061 local terms energy: -118.568986 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -21.259 flat angles C4'-P-C4' energy: -24.879 flat angles P-C4'-P energy: -12.439 tors. eta vs tors. theta energy: -35.401 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: 10 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -344.823350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.823350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.363367 (E_RNA) where: Base-Base interactions energy: -249.758 where: short stacking energy: -110.451 Base-Backbone interact. energy: 0.237 local terms energy: -95.841872 where: bonds (distance) C4'-P energy: -8.212 bonds (distance) P-C4' energy: -20.994 flat angles C4'-P-C4' energy: -22.421 flat angles P-C4'-P energy: -10.880 tors. eta vs tors. theta energy: -33.335 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -347.837143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.837143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.103093 (E_RNA) where: Base-Base interactions energy: -249.493 where: short stacking energy: -103.738 Base-Backbone interact. energy: -0.197 local terms energy: -98.412860 where: bonds (distance) C4'-P energy: -16.609 bonds (distance) P-C4' energy: -13.131 flat angles C4'-P-C4' energy: -22.118 flat angles P-C4'-P energy: -16.691 tors. eta vs tors. theta energy: -29.863 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: 151 Temperature: 1.350000 Total energy: -355.683116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.683116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.950333 (E_RNA) where: Base-Base interactions energy: -254.615 where: short stacking energy: -117.268 Base-Backbone interact. energy: -0.562 local terms energy: -100.772783 where: bonds (distance) C4'-P energy: -10.930 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -24.340 flat angles P-C4'-P energy: -9.474 tors. eta vs tors. theta energy: -35.199 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: 1 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -420.609738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.609738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.642261 (E_RNA) where: Base-Base interactions energy: -294.634 where: short stacking energy: -130.644 Base-Backbone interact. energy: -0.280 local terms energy: -125.728794 where: bonds (distance) C4'-P energy: -24.547 bonds (distance) P-C4' energy: -22.713 flat angles C4'-P-C4' energy: -25.110 flat angles P-C4'-P energy: -16.660 tors. eta vs tors. theta energy: -36.699 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: 4 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -409.703175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.703175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.667864 (E_RNA) where: Base-Base interactions energy: -279.528 where: short stacking energy: -132.171 Base-Backbone interact. energy: -0.042 local terms energy: -131.097339 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -17.695 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -37.755 Dist. restrs. and SS energy: 0.965 (S_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: 152 Temperature: 1.000000 Total energy: -405.588518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.588518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.601374 (E_RNA) where: Base-Base interactions energy: -278.424 where: short stacking energy: -122.888 Base-Backbone interact. energy: -0.007 local terms energy: -127.170270 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -26.378 flat angles P-C4'-P energy: -16.128 tors. eta vs tors. theta energy: -36.172 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: 152 Temperature: 1.050000 Total energy: -380.086481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.086481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.211185 (E_RNA) where: Base-Base interactions energy: -257.778 where: short stacking energy: -122.549 Base-Backbone interact. energy: -0.011 local terms energy: -122.422007 where: bonds (distance) C4'-P energy: -21.458 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -23.542 flat angles P-C4'-P energy: -16.421 tors. eta vs tors. theta energy: -36.079 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: 6 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -378.485751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.485751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.214644 (E_RNA) where: Base-Base interactions energy: -249.286 where: short stacking energy: -114.212 Base-Backbone interact. energy: -0.065 local terms energy: -129.864566 where: bonds (distance) C4'-P energy: -23.934 bonds (distance) P-C4' energy: -24.072 flat angles C4'-P-C4' energy: -25.542 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -35.412 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -389.517005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.517005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.620826 (E_RNA) where: Base-Base interactions energy: -270.184 where: short stacking energy: -123.231 Base-Backbone interact. energy: -0.431 local terms energy: -119.006225 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -21.254 flat angles C4'-P-C4' energy: -19.963 flat angles P-C4'-P energy: -16.040 tors. eta vs tors. theta energy: -38.897 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: 10 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -371.875417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.875417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.907773 (E_RNA) where: Base-Base interactions energy: -256.210 where: short stacking energy: -112.744 Base-Backbone interact. energy: -0.923 local terms energy: -114.774601 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -21.327 flat angles C4'-P-C4' energy: -24.423 flat angles P-C4'-P energy: -15.994 tors. eta vs tors. theta energy: -32.049 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: 7 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -352.098283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.098283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.174607 (E_RNA) where: Base-Base interactions energy: -251.203 where: short stacking energy: -111.585 Base-Backbone interact. energy: -0.118 local terms energy: -100.853336 where: bonds (distance) C4'-P energy: -18.821 bonds (distance) P-C4' energy: -14.991 flat angles C4'-P-C4' energy: -21.227 flat angles P-C4'-P energy: -13.012 tors. eta vs tors. theta energy: -32.802 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: 2 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -360.665274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.665274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.065325 (E_RNA) where: Base-Base interactions energy: -247.720 where: short stacking energy: -121.566 Base-Backbone interact. energy: -0.483 local terms energy: -112.863109 where: bonds (distance) C4'-P energy: -18.908 bonds (distance) P-C4' energy: -18.592 flat angles C4'-P-C4' energy: -22.196 flat angles P-C4'-P energy: -14.808 tors. eta vs tors. theta energy: -38.359 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: 3 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -355.913576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.913576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.180732 (E_RNA) where: Base-Base interactions energy: -233.257 where: short stacking energy: -107.984 Base-Backbone interact. energy: -0.007 local terms energy: -122.915952 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -22.863 flat angles P-C4'-P energy: -16.228 tors. eta vs tors. theta energy: -32.658 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: 1 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -412.561681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.561681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.942309 (E_RNA) where: Base-Base interactions energy: -281.319 where: short stacking energy: -135.702 Base-Backbone interact. energy: -0.001 local terms energy: -131.622142 where: bonds (distance) C4'-P energy: -22.709 bonds (distance) P-C4' energy: -19.969 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -40.226 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -409.787586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.787586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.872667 (E_RNA) where: Base-Base interactions energy: -281.046 where: short stacking energy: -129.010 Base-Backbone interact. energy: -0.210 local terms energy: -128.616900 where: bonds (distance) C4'-P energy: -17.364 bonds (distance) P-C4' energy: -29.053 flat angles C4'-P-C4' energy: -27.604 flat angles P-C4'-P energy: -17.702 tors. eta vs tors. theta energy: -36.894 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: 4 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -408.923828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.923828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.209859 (E_RNA) where: Base-Base interactions energy: -279.901 where: short stacking energy: -118.568 Base-Backbone interact. energy: -0.336 local terms energy: -128.973492 where: bonds (distance) C4'-P energy: -24.709 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -24.182 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -36.376 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -398.092408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.092408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.159452 (E_RNA) where: Base-Base interactions energy: -276.811 where: short stacking energy: -122.842 Base-Backbone interact. energy: -0.296 local terms energy: -121.053360 where: bonds (distance) C4'-P energy: -17.625 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -26.373 flat angles P-C4'-P energy: -16.288 tors. eta vs tors. theta energy: -36.422 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: 153 Temperature: 1.100000 Total energy: -388.240992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.240992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.245081 (E_RNA) where: Base-Base interactions energy: -262.321 where: short stacking energy: -117.512 Base-Backbone interact. energy: -0.177 local terms energy: -125.746688 where: bonds (distance) C4'-P energy: -17.606 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -22.113 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: -41.212 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: 6, replica: 10 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -385.333586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.333586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.355942 (E_RNA) where: Base-Base interactions energy: -271.394 where: short stacking energy: -120.981 Base-Backbone interact. energy: -0.103 local terms energy: -113.859384 where: bonds (distance) C4'-P energy: -19.616 bonds (distance) P-C4' energy: -20.888 flat angles C4'-P-C4' energy: -25.650 flat angles P-C4'-P energy: -14.368 tors. eta vs tors. theta energy: -33.338 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: 8 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -373.007176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.007176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.033710 (E_RNA) where: Base-Base interactions energy: -261.035 where: short stacking energy: -115.834 Base-Backbone interact. energy: 2.397 local terms energy: -114.395322 where: bonds (distance) C4'-P energy: -25.044 bonds (distance) P-C4' energy: -20.178 flat angles C4'-P-C4' energy: -24.162 flat angles P-C4'-P energy: -13.776 tors. eta vs tors. theta energy: -31.235 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: 8, replica: 7 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -375.807126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.807126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.115628 (E_RNA) where: Base-Base interactions energy: -257.260 where: short stacking energy: -124.577 Base-Backbone interact. energy: -0.285 local terms energy: -118.570029 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -22.637 flat angles C4'-P-C4' energy: -23.569 flat angles P-C4'-P energy: -12.955 tors. eta vs tors. theta energy: -37.702 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -334.293922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.293922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.620016 (E_RNA) where: Base-Base interactions energy: -231.799 where: short stacking energy: -101.254 Base-Backbone interact. energy: -0.048 local terms energy: -102.773134 where: bonds (distance) C4'-P energy: -19.871 bonds (distance) P-C4' energy: -15.980 flat angles C4'-P-C4' energy: -23.408 flat angles P-C4'-P energy: -13.123 tors. eta vs tors. theta energy: -30.392 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: 3 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -344.528200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.528200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.935531 (E_RNA) where: Base-Base interactions energy: -239.566 where: short stacking energy: -100.802 Base-Backbone interact. energy: 1.068 local terms energy: -106.437452 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -21.542 flat angles C4'-P-C4' energy: -20.704 flat angles P-C4'-P energy: -10.932 tors. eta vs tors. theta energy: -31.788 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: 1 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -416.884895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.884895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.222902 (E_RNA) where: Base-Base interactions energy: -276.446 where: short stacking energy: -135.110 Base-Backbone interact. energy: -2.474 local terms energy: -138.302769 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -41.587 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -409.589981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.589981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.947201 (E_RNA) where: Base-Base interactions energy: -281.256 where: short stacking energy: -129.393 Base-Backbone interact. energy: -0.001 local terms energy: -128.690566 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -17.857 flat angles C4'-P-C4' energy: -25.453 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -37.862 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -388.572713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.572713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.855584 (E_RNA) where: Base-Base interactions energy: -267.220 where: short stacking energy: -124.284 Base-Backbone interact. energy: -0.015 local terms energy: -121.620365 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -14.821 flat angles C4'-P-C4' energy: -25.353 flat angles P-C4'-P energy: -18.574 tors. eta vs tors. theta energy: -36.273 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: 4 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -403.170220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.170220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.463809 (E_RNA) where: Base-Base interactions energy: -281.133 where: short stacking energy: -129.434 Base-Backbone interact. energy: -0.760 local terms energy: -121.570446 where: bonds (distance) C4'-P energy: -22.245 bonds (distance) P-C4' energy: -19.040 flat angles C4'-P-C4' energy: -25.462 flat angles P-C4'-P energy: -17.014 tors. eta vs tors. theta energy: -37.810 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: 10 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -370.236263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.236263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.613110 (E_RNA) where: Base-Base interactions energy: -254.461 where: short stacking energy: -119.772 Base-Backbone interact. energy: -0.079 local terms energy: -116.073392 where: bonds (distance) C4'-P energy: -18.925 bonds (distance) P-C4' energy: -24.112 flat angles C4'-P-C4' energy: -24.137 flat angles P-C4'-P energy: -13.814 tors. eta vs tors. theta energy: -35.084 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -372.624322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.624322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.153249 (E_RNA) where: Base-Base interactions energy: -253.430 where: short stacking energy: -117.501 Base-Backbone interact. energy: -0.005 local terms energy: -119.718778 where: bonds (distance) C4'-P energy: -18.643 bonds (distance) P-C4' energy: -20.963 flat angles C4'-P-C4' energy: -24.995 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: -35.727 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: 7, replica: 7 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -347.317445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.317445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.473256 (E_RNA) where: Base-Base interactions energy: -235.474 where: short stacking energy: -97.840 Base-Backbone interact. energy: -0.273 local terms energy: -111.726514 where: bonds (distance) C4'-P energy: -25.637 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -20.913 flat angles P-C4'-P energy: -15.137 tors. eta vs tors. theta energy: -28.589 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: 8 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -366.522571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.522571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.876863 (E_RNA) where: Base-Base interactions energy: -257.080 where: short stacking energy: -102.260 Base-Backbone interact. energy: -0.818 local terms energy: -108.978513 where: bonds (distance) C4'-P energy: -18.470 bonds (distance) P-C4' energy: -19.354 flat angles C4'-P-C4' energy: -22.367 flat angles P-C4'-P energy: -15.195 tors. eta vs tors. theta energy: -33.591 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: 154 Temperature: 1.300000 Total energy: -348.419178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.419178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.848258 (E_RNA) where: Base-Base interactions energy: -244.305 where: short stacking energy: -106.898 Base-Backbone interact. energy: -0.073 local terms energy: -104.470228 where: bonds (distance) C4'-P energy: -10.838 bonds (distance) P-C4' energy: -24.401 flat angles C4'-P-C4' energy: -22.272 flat angles P-C4'-P energy: -15.641 tors. eta vs tors. theta energy: -31.317 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: 2 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -332.409032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.409032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.604037 (E_RNA) where: Base-Base interactions energy: -233.697 where: short stacking energy: -98.159 Base-Backbone interact. energy: -0.519 local terms energy: -98.387759 where: bonds (distance) C4'-P energy: -19.937 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -19.331 flat angles P-C4'-P energy: -9.948 tors. eta vs tors. theta energy: -28.352 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: 1, replica: 1 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -420.495408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.495408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.574711 (E_RNA) where: Base-Base interactions energy: -281.571 where: short stacking energy: -136.038 Base-Backbone interact. energy: -0.626 local terms energy: -138.377098 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -26.422 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -40.919 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: 155 Temperature: 0.950000 Total energy: -411.620664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.620664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.798041 (E_RNA) where: Base-Base interactions energy: -280.301 where: short stacking energy: -116.958 Base-Backbone interact. energy: -0.452 local terms energy: -131.045207 where: bonds (distance) C4'-P energy: -26.051 bonds (distance) P-C4' energy: -21.247 flat angles C4'-P-C4' energy: -25.836 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -38.671 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: 9 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -406.433454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.433454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.714604 (E_RNA) where: Base-Base interactions energy: -281.248 where: short stacking energy: -125.517 Base-Backbone interact. energy: -0.031 local terms energy: -125.435531 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -17.031 flat angles C4'-P-C4' energy: -25.645 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -36.020 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: 4 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -398.281593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.281593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.566672 (E_RNA) where: Base-Base interactions energy: -270.784 where: short stacking energy: -118.574 Base-Backbone interact. energy: -0.818 local terms energy: -126.964258 where: bonds (distance) C4'-P energy: -21.607 bonds (distance) P-C4' energy: -20.417 flat angles C4'-P-C4' energy: -26.002 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -39.413 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: 10 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -380.610831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.610831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.722199 (E_RNA) where: Base-Base interactions energy: -260.887 where: short stacking energy: -116.391 Base-Backbone interact. energy: -0.097 local terms energy: -119.738835 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -16.026 flat angles C4'-P-C4' energy: -28.623 flat angles P-C4'-P energy: -16.444 tors. eta vs tors. theta energy: -34.473 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: 155 Temperature: 1.150000 Total energy: -347.939902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.939902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.658297 (E_RNA) where: Base-Base interactions energy: -242.443 where: short stacking energy: -110.645 Base-Backbone interact. energy: -0.468 local terms energy: -105.746370 where: bonds (distance) C4'-P energy: -12.033 bonds (distance) P-C4' energy: -20.405 flat angles C4'-P-C4' energy: -26.080 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -29.096 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -385.331333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.331333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.469444 (E_RNA) where: Base-Base interactions energy: -260.488 where: short stacking energy: -117.184 Base-Backbone interact. energy: -0.028 local terms energy: -124.953443 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -23.416 flat angles C4'-P-C4' energy: -25.170 flat angles P-C4'-P energy: -18.470 tors. eta vs tors. theta energy: -36.155 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: 155 Temperature: 1.250000 Total energy: -377.561455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.561455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.143234 (E_RNA) where: Base-Base interactions energy: -262.095 where: short stacking energy: -121.578 Base-Backbone interact. energy: -0.008 local terms energy: -116.040426 where: bonds (distance) C4'-P energy: -18.556 bonds (distance) P-C4' energy: -18.249 flat angles C4'-P-C4' energy: -25.048 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -35.309 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: 3 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -358.132083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.132083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.052964 (E_RNA) where: Base-Base interactions energy: -237.817 where: short stacking energy: -123.910 Base-Backbone interact. energy: -0.226 local terms energy: -121.009365 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -23.365 flat angles C4'-P-C4' energy: -24.830 flat angles P-C4'-P energy: -14.104 tors. eta vs tors. theta energy: -35.108 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -331.008639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.008639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.595594 (E_RNA) where: Base-Base interactions energy: -231.782 where: short stacking energy: -100.838 Base-Backbone interact. energy: 0.548 local terms energy: -100.360865 where: bonds (distance) C4'-P energy: -17.346 bonds (distance) P-C4' energy: -16.149 flat angles C4'-P-C4' energy: -22.224 flat angles P-C4'-P energy: -16.917 tors. eta vs tors. theta energy: -27.724 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -418.150233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.150233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.226824 (E_RNA) where: Base-Base interactions energy: -282.258 where: short stacking energy: -129.334 Base-Backbone interact. energy: -0.024 local terms energy: -135.944922 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -27.467 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: -41.067 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -416.088781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.088781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.522012 (E_RNA) where: Base-Base interactions energy: -287.318 where: short stacking energy: -132.042 Base-Backbone interact. energy: -0.165 local terms energy: -129.038672 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -17.139 tors. eta vs tors. theta energy: -36.368 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -411.349025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.349025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.560341 (E_RNA) where: Base-Base interactions energy: -272.409 where: short stacking energy: -128.333 Base-Backbone interact. energy: -0.009 local terms energy: -139.142204 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -26.060 flat angles C4'-P-C4' energy: -26.480 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -42.537 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -397.302143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.302143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.538670 (E_RNA) where: Base-Base interactions energy: -272.278 where: short stacking energy: -128.191 Base-Backbone interact. energy: 1.035 local terms energy: -126.295617 where: bonds (distance) C4'-P energy: -24.022 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -27.315 flat angles P-C4'-P energy: -17.230 tors. eta vs tors. theta energy: -35.617 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: 7 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -365.559675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.559675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.955407 (E_RNA) where: Base-Base interactions energy: -246.194 where: short stacking energy: -108.768 Base-Backbone interact. energy: -0.233 local terms energy: -119.528312 where: bonds (distance) C4'-P energy: -20.241 bonds (distance) P-C4' energy: -24.115 flat angles C4'-P-C4' energy: -26.303 flat angles P-C4'-P energy: -18.385 tors. eta vs tors. theta energy: -30.485 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -365.444418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.444418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.616455 (E_RNA) where: Base-Base interactions energy: -259.106 where: short stacking energy: -108.255 Base-Backbone interact. energy: -0.021 local terms energy: -106.489808 where: bonds (distance) C4'-P energy: -18.400 bonds (distance) P-C4' energy: -19.504 flat angles C4'-P-C4' energy: -22.551 flat angles P-C4'-P energy: -10.838 tors. eta vs tors. theta energy: -35.197 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -365.880579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.880579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.430818 (E_RNA) where: Base-Base interactions energy: -247.661 where: short stacking energy: -116.724 Base-Backbone interact. energy: -0.136 local terms energy: -118.634415 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -21.322 flat angles C4'-P-C4' energy: -21.657 flat angles P-C4'-P energy: -18.157 tors. eta vs tors. theta energy: -33.067 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: 8, replica: 5 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -364.244109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.244109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.918270 (E_RNA) where: Base-Base interactions energy: -257.109 where: short stacking energy: -123.163 Base-Backbone interact. energy: 0.249 local terms energy: -108.058448 where: bonds (distance) C4'-P energy: -23.364 bonds (distance) P-C4' energy: -16.311 flat angles C4'-P-C4' energy: -18.257 flat angles P-C4'-P energy: -12.817 tors. eta vs tors. theta energy: -37.310 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: 3 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -361.577532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.577532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.070995 (E_RNA) where: Base-Base interactions energy: -254.766 where: short stacking energy: -115.378 Base-Backbone interact. energy: -0.196 local terms energy: -107.108595 where: bonds (distance) C4'-P energy: -26.418 bonds (distance) P-C4' energy: -14.253 flat angles C4'-P-C4' energy: -18.877 flat angles P-C4'-P energy: -16.294 tors. eta vs tors. theta energy: -31.267 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: 10, replica: 2 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -319.254423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.254423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.599222 (E_RNA) where: Base-Base interactions energy: -213.635 where: short stacking energy: -83.530 Base-Backbone interact. energy: -0.380 local terms energy: -105.584216 where: bonds (distance) C4'-P energy: -20.627 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -17.009 flat angles P-C4'-P energy: -16.286 tors. eta vs tors. theta energy: -27.747 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: 6 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -417.639184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.639184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.688584 (E_RNA) where: Base-Base interactions energy: -278.389 where: short stacking energy: -125.724 Base-Backbone interact. energy: -0.909 local terms energy: -138.390467 where: bonds (distance) C4'-P energy: -27.437 bonds (distance) P-C4' energy: -22.135 flat angles C4'-P-C4' energy: -27.169 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -37.903 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: 9 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -410.784957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.784957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.949682 (E_RNA) where: Base-Base interactions energy: -281.089 where: short stacking energy: -128.077 Base-Backbone interact. energy: 0.060 local terms energy: -129.920257 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -23.816 flat angles C4'-P-C4' energy: -27.544 flat angles P-C4'-P energy: -15.265 tors. eta vs tors. theta energy: -38.257 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: 1 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -406.186116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.186116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.586287 (E_RNA) where: Base-Base interactions energy: -273.482 where: short stacking energy: -125.098 Base-Backbone interact. energy: -0.248 local terms energy: -132.855833 where: bonds (distance) C4'-P energy: -25.449 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -25.610 flat angles P-C4'-P energy: -16.811 tors. eta vs tors. theta energy: -37.092 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: 4, replica: 4 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -384.665445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.665445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.887203 (E_RNA) where: Base-Base interactions energy: -268.875 where: short stacking energy: -120.769 Base-Backbone interact. energy: -0.039 local terms energy: -115.973514 where: bonds (distance) C4'-P energy: -22.237 bonds (distance) P-C4' energy: -19.594 flat angles C4'-P-C4' energy: -24.655 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -28.435 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: 7 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -366.263877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.263877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.645575 (E_RNA) where: Base-Base interactions energy: -250.642 where: short stacking energy: -117.311 Base-Backbone interact. energy: -0.011 local terms energy: -115.992283 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -20.709 flat angles C4'-P-C4' energy: -20.581 flat angles P-C4'-P energy: -16.910 tors. eta vs tors. theta energy: -34.941 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -365.159474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.159474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.480272 (E_RNA) where: Base-Base interactions energy: -247.871 where: short stacking energy: -109.166 Base-Backbone interact. energy: -0.110 local terms energy: -117.499419 where: bonds (distance) C4'-P energy: -18.715 bonds (distance) P-C4' energy: -24.112 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -13.734 tors. eta vs tors. theta energy: -32.052 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -365.759018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.759018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.086986 (E_RNA) where: Base-Base interactions energy: -250.895 where: short stacking energy: -109.141 Base-Backbone interact. energy: -0.272 local terms energy: -114.919861 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -23.135 flat angles P-C4'-P energy: -10.239 tors. eta vs tors. theta energy: -33.740 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: 5 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -364.719418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.719418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.173621 (E_RNA) where: Base-Base interactions energy: -246.777 where: short stacking energy: -110.671 Base-Backbone interact. energy: 0.120 local terms energy: -118.516672 where: bonds (distance) C4'-P energy: -21.980 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -20.431 flat angles P-C4'-P energy: -16.458 tors. eta vs tors. theta energy: -36.698 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -347.243462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.243462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.714889 (E_RNA) where: Base-Base interactions energy: -239.889 where: short stacking energy: -105.880 Base-Backbone interact. energy: -0.044 local terms energy: -107.782037 where: bonds (distance) C4'-P energy: -20.434 bonds (distance) P-C4' energy: -21.169 flat angles C4'-P-C4' energy: -25.472 flat angles P-C4'-P energy: -10.639 tors. eta vs tors. theta energy: -30.068 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -323.984940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.984940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.208370 (E_RNA) where: Base-Base interactions energy: -232.393 where: short stacking energy: -98.507 Base-Backbone interact. energy: -0.842 local terms energy: -90.972832 where: bonds (distance) C4'-P energy: -13.569 bonds (distance) P-C4' energy: -21.195 flat angles C4'-P-C4' energy: -17.204 flat angles P-C4'-P energy: -14.849 tors. eta vs tors. theta energy: -24.155 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: 6 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -421.020085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.020085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.145171 (E_RNA) where: Base-Base interactions energy: -282.929 where: short stacking energy: -133.539 Base-Backbone interact. energy: -0.522 local terms energy: -137.693668 where: bonds (distance) C4'-P energy: -22.543 bonds (distance) P-C4' energy: -26.970 flat angles C4'-P-C4' energy: -28.011 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -37.259 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: 9 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -418.449840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.449840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.797739 (E_RNA) where: Base-Base interactions energy: -279.887 where: short stacking energy: -130.986 Base-Backbone interact. energy: -0.122 local terms energy: -138.788589 where: bonds (distance) C4'-P energy: -25.768 bonds (distance) P-C4' energy: -21.479 flat angles C4'-P-C4' energy: -28.520 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -38.939 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: 4 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -407.634562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.634562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.394173 (E_RNA) where: Base-Base interactions energy: -278.249 where: short stacking energy: -124.765 Base-Backbone interact. energy: -0.962 local terms energy: -129.183117 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -21.770 flat angles P-C4'-P energy: -20.599 tors. eta vs tors. theta energy: -37.755 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: 4, replica: 1 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -406.979899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.979899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.288147 (E_RNA) where: Base-Base interactions energy: -285.380 where: short stacking energy: -130.977 Base-Backbone interact. energy: -0.042 local terms energy: -121.865788 where: bonds (distance) C4'-P energy: -19.898 bonds (distance) P-C4' energy: -19.349 flat angles C4'-P-C4' energy: -27.171 flat angles P-C4'-P energy: -15.982 tors. eta vs tors. theta energy: -39.466 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: 7 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -363.819775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.819775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.178321 (E_RNA) where: Base-Base interactions energy: -251.132 where: short stacking energy: -108.794 Base-Backbone interact. energy: -0.149 local terms energy: -112.897895 where: bonds (distance) C4'-P energy: -18.999 bonds (distance) P-C4' energy: -23.513 flat angles C4'-P-C4' energy: -26.342 flat angles P-C4'-P energy: -12.964 tors. eta vs tors. theta energy: -31.080 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -376.660460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.660460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.946656 (E_RNA) where: Base-Base interactions energy: -257.990 where: short stacking energy: -114.522 Base-Backbone interact. energy: -0.078 local terms energy: -118.879008 where: bonds (distance) C4'-P energy: -18.125 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -25.128 flat angles P-C4'-P energy: -13.753 tors. eta vs tors. theta energy: -35.475 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -367.194397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.194397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.561029 (E_RNA) where: Base-Base interactions energy: -257.008 where: short stacking energy: -108.636 Base-Backbone interact. energy: -0.043 local terms energy: -110.510136 where: bonds (distance) C4'-P energy: -22.166 bonds (distance) P-C4' energy: -16.342 flat angles C4'-P-C4' energy: -20.776 flat angles P-C4'-P energy: -17.895 tors. eta vs tors. theta energy: -33.331 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -359.207593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.207593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.675751 (E_RNA) where: Base-Base interactions energy: -252.242 where: short stacking energy: -105.291 Base-Backbone interact. energy: -0.340 local terms energy: -107.093709 where: bonds (distance) C4'-P energy: -21.323 bonds (distance) P-C4' energy: -15.477 flat angles C4'-P-C4' energy: -25.663 flat angles P-C4'-P energy: -14.282 tors. eta vs tors. theta energy: -30.349 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -336.630056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.630056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.681142 (E_RNA) where: Base-Base interactions energy: -239.382 where: short stacking energy: -105.158 Base-Backbone interact. energy: -0.421 local terms energy: -96.877967 where: bonds (distance) C4'-P energy: -10.243 bonds (distance) P-C4' energy: -20.328 flat angles C4'-P-C4' energy: -23.371 flat angles P-C4'-P energy: -16.482 tors. eta vs tors. theta energy: -26.453 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: 10, replica: 2 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -339.526012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.526012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.973977 (E_RNA) where: Base-Base interactions energy: -227.604 where: short stacking energy: -98.122 Base-Backbone interact. energy: -0.153 local terms energy: -112.216935 where: bonds (distance) C4'-P energy: -17.811 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -28.595 flat angles P-C4'-P energy: -12.466 tors. eta vs tors. theta energy: -28.838 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -424.848998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.848998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.929858 (E_RNA) where: Base-Base interactions energy: -290.287 where: short stacking energy: -126.898 Base-Backbone interact. energy: -1.840 local terms energy: -132.802902 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -26.696 flat angles C4'-P-C4' energy: -25.511 flat angles P-C4'-P energy: -16.971 tors. eta vs tors. theta energy: -39.335 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: 4 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -409.814700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.814700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.182298 (E_RNA) where: Base-Base interactions energy: -284.274 where: short stacking energy: -136.169 Base-Backbone interact. energy: -0.087 local terms energy: -125.821297 where: bonds (distance) C4'-P energy: -20.957 bonds (distance) P-C4' energy: -26.689 flat angles C4'-P-C4' energy: -22.795 flat angles P-C4'-P energy: -17.558 tors. eta vs tors. theta energy: -37.822 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -410.732119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.732119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.030473 (E_RNA) where: Base-Base interactions energy: -279.007 where: short stacking energy: -123.588 Base-Backbone interact. energy: -0.077 local terms energy: -131.946849 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -22.718 flat angles C4'-P-C4' energy: -26.080 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: -40.847 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -399.965650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.965650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.258068 (E_RNA) where: Base-Base interactions energy: -272.161 where: short stacking energy: -120.985 Base-Backbone interact. energy: -0.008 local terms energy: -128.088829 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -26.140 flat angles P-C4'-P energy: -19.585 tors. eta vs tors. theta energy: -33.315 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: 159 Temperature: 1.100000 Total energy: -365.494792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.494792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.197492 (E_RNA) where: Base-Base interactions energy: -242.795 where: short stacking energy: -114.854 Base-Backbone interact. energy: -0.686 local terms energy: -122.717115 where: bonds (distance) C4'-P energy: -19.140 bonds (distance) P-C4' energy: -27.085 flat angles C4'-P-C4' energy: -25.375 flat angles P-C4'-P energy: -15.118 tors. eta vs tors. theta energy: -35.999 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -374.016102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.016102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.570093 (E_RNA) where: Base-Base interactions energy: -258.717 where: short stacking energy: -115.074 Base-Backbone interact. energy: -0.033 local terms energy: -115.820393 where: bonds (distance) C4'-P energy: -18.233 bonds (distance) P-C4' energy: -23.470 flat angles C4'-P-C4' energy: -23.823 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: -32.544 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: 7, replica: 8 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -363.322242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.322242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.633786 (E_RNA) where: Base-Base interactions energy: -247.033 where: short stacking energy: -109.667 Base-Backbone interact. energy: -1.178 local terms energy: -115.422249 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -19.788 flat angles C4'-P-C4' energy: -22.539 flat angles P-C4'-P energy: -18.998 tors. eta vs tors. theta energy: -34.135 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -338.902788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.902788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.069996 (E_RNA) where: Base-Base interactions energy: -230.373 where: short stacking energy: -103.052 Base-Backbone interact. energy: -0.051 local terms energy: -108.646553 where: bonds (distance) C4'-P energy: -19.172 bonds (distance) P-C4' energy: -21.937 flat angles C4'-P-C4' energy: -20.779 flat angles P-C4'-P energy: -17.623 tors. eta vs tors. theta energy: -29.136 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: 10 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -349.084948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.084948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.163689 (E_RNA) where: Base-Base interactions energy: -233.065 where: short stacking energy: -101.144 Base-Backbone interact. energy: -0.678 local terms energy: -115.420871 where: bonds (distance) C4'-P energy: -19.248 bonds (distance) P-C4' energy: -23.954 flat angles C4'-P-C4' energy: -24.826 flat angles P-C4'-P energy: -17.185 tors. eta vs tors. theta energy: -30.208 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: 2 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -329.738666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.738666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.972955 (E_RNA) where: Base-Base interactions energy: -229.049 where: short stacking energy: -102.248 Base-Backbone interact. energy: -0.155 local terms energy: -101.769875 where: bonds (distance) C4'-P energy: -14.262 bonds (distance) P-C4' energy: -19.150 flat angles C4'-P-C4' energy: -21.772 flat angles P-C4'-P energy: -16.233 tors. eta vs tors. theta energy: -30.354 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: 4 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -419.477530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.477530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.742092 (E_RNA) where: Base-Base interactions energy: -287.960 where: short stacking energy: -126.193 Base-Backbone interact. energy: -0.644 local terms energy: -131.138466 where: bonds (distance) C4'-P energy: -24.957 bonds (distance) P-C4' energy: -22.035 flat angles C4'-P-C4' energy: -27.816 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -37.351 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: 6 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -406.348640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.348640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.410122 (E_RNA) where: Base-Base interactions energy: -278.066 where: short stacking energy: -132.774 Base-Backbone interact. energy: -0.362 local terms energy: -127.982525 where: bonds (distance) C4'-P energy: -24.990 bonds (distance) P-C4' energy: -26.104 flat angles C4'-P-C4' energy: -21.409 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -35.592 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -402.320644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.320644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.398776 (E_RNA) where: Base-Base interactions energy: -277.013 where: short stacking energy: -122.315 Base-Backbone interact. energy: -0.213 local terms energy: -125.172901 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -21.032 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -36.174 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: 9 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -403.185261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.185261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.420769 (E_RNA) where: Base-Base interactions energy: -281.649 where: short stacking energy: -124.883 Base-Backbone interact. energy: 0.624 local terms energy: -122.395996 where: bonds (distance) C4'-P energy: -20.982 bonds (distance) P-C4' energy: -17.730 flat angles C4'-P-C4' energy: -26.428 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -37.693 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: 7 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -381.375342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.375342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.682596 (E_RNA) where: Base-Base interactions energy: -255.392 where: short stacking energy: -115.990 Base-Backbone interact. energy: -0.226 local terms energy: -126.064236 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -25.749 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -33.899 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: 5 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -364.808696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.808696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.981530 (E_RNA) where: Base-Base interactions energy: -247.067 where: short stacking energy: -104.628 Base-Backbone interact. energy: -0.154 local terms energy: -117.760206 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -21.203 flat angles C4'-P-C4' energy: -25.190 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -31.877 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: 8 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -346.086491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.086491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.430821 (E_RNA) where: Base-Base interactions energy: -235.652 where: short stacking energy: -100.437 Base-Backbone interact. energy: 0.271 local terms energy: -111.049354 where: bonds (distance) C4'-P energy: -20.263 bonds (distance) P-C4' energy: -24.320 flat angles C4'-P-C4' energy: -20.363 flat angles P-C4'-P energy: -14.942 tors. eta vs tors. theta energy: -31.161 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: 3 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -343.263937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.263937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.413063 (E_RNA) where: Base-Base interactions energy: -237.517 where: short stacking energy: -101.728 Base-Backbone interact. energy: -0.248 local terms energy: -105.648040 where: bonds (distance) C4'-P energy: -20.264 bonds (distance) P-C4' energy: -23.551 flat angles C4'-P-C4' energy: -23.045 flat angles P-C4'-P energy: -11.702 tors. eta vs tors. theta energy: -27.086 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: 10 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -345.270050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.270050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.080643 (E_RNA) where: Base-Base interactions energy: -240.067 where: short stacking energy: -109.441 Base-Backbone interact. energy: 1.226 local terms energy: -107.239238 where: bonds (distance) C4'-P energy: -18.296 bonds (distance) P-C4' energy: -16.702 flat angles C4'-P-C4' energy: -23.170 flat angles P-C4'-P energy: -14.694 tors. eta vs tors. theta energy: -34.377 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -341.786552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.786552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.938937 (E_RNA) where: Base-Base interactions energy: -237.479 where: short stacking energy: -103.710 Base-Backbone interact. energy: -0.028 local terms energy: -104.432640 where: bonds (distance) C4'-P energy: -19.618 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -17.288 flat angles P-C4'-P energy: -14.015 tors. eta vs tors. theta energy: -29.895 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: 1, replica: 4 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -414.826211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.826211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.913402 (E_RNA) where: Base-Base interactions energy: -288.446 where: short stacking energy: -126.224 Base-Backbone interact. energy: -1.100 local terms energy: -125.367304 where: bonds (distance) C4'-P energy: -21.508 bonds (distance) P-C4' energy: -28.587 flat angles C4'-P-C4' energy: -24.047 flat angles P-C4'-P energy: -17.518 tors. eta vs tors. theta energy: -33.707 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: 6 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -405.270468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.270468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.733767 (E_RNA) where: Base-Base interactions energy: -281.096 where: short stacking energy: -123.854 Base-Backbone interact. energy: -0.068 local terms energy: -124.570071 where: bonds (distance) C4'-P energy: -21.223 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -24.138 flat angles P-C4'-P energy: -15.113 tors. eta vs tors. theta energy: -37.782 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: 3, replica: 1 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -396.530891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.530891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.695180 (E_RNA) where: Base-Base interactions energy: -267.911 where: short stacking energy: -111.396 Base-Backbone interact. energy: -0.335 local terms energy: -128.448621 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -25.527 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -33.312 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: 7 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -381.925104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.925104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.114839 (E_RNA) where: Base-Base interactions energy: -268.288 where: short stacking energy: -110.552 Base-Backbone interact. energy: 0.605 local terms energy: -114.432075 where: bonds (distance) C4'-P energy: -19.860 bonds (distance) P-C4' energy: -17.190 flat angles C4'-P-C4' energy: -23.447 flat angles P-C4'-P energy: -18.256 tors. eta vs tors. theta energy: -35.678 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -374.648515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.648515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.959295 (E_RNA) where: Base-Base interactions energy: -249.158 where: short stacking energy: -106.578 Base-Backbone interact. energy: -0.033 local terms energy: -125.768228 where: bonds (distance) C4'-P energy: -19.396 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -27.247 flat angles P-C4'-P energy: -15.409 tors. eta vs tors. theta energy: -38.187 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: 8 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -369.121302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.121302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.569150 (E_RNA) where: Base-Base interactions energy: -263.006 where: short stacking energy: -116.762 Base-Backbone interact. energy: -0.080 local terms energy: -106.483246 where: bonds (distance) C4'-P energy: -16.949 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -24.542 flat angles P-C4'-P energy: -11.625 tors. eta vs tors. theta energy: -30.064 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: 5 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -377.283352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.283352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.687611 (E_RNA) where: Base-Base interactions energy: -260.805 where: short stacking energy: -114.245 Base-Backbone interact. energy: -0.631 local terms energy: -116.251684 where: bonds (distance) C4'-P energy: -19.752 bonds (distance) P-C4' energy: -16.618 flat angles C4'-P-C4' energy: -24.239 flat angles P-C4'-P energy: -16.158 tors. eta vs tors. theta energy: -39.485 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: 161 Temperature: 1.250000 Total energy: -341.570722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.570722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.089115 (E_RNA) where: Base-Base interactions energy: -234.280 where: short stacking energy: -103.631 Base-Backbone interact. energy: -0.074 local terms energy: -107.735227 where: bonds (distance) C4'-P energy: -19.416 bonds (distance) P-C4' energy: -17.732 flat angles C4'-P-C4' energy: -24.542 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -28.124 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -340.065060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.065060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.297099 (E_RNA) where: Base-Base interactions energy: -238.768 where: short stacking energy: -100.435 Base-Backbone interact. energy: -0.124 local terms energy: -101.405015 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -16.779 flat angles C4'-P-C4' energy: -12.030 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -30.858 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -328.263558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.263558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.335474 (E_RNA) where: Base-Base interactions energy: -234.324 where: short stacking energy: -105.051 Base-Backbone interact. energy: 1.274 local terms energy: -95.286168 where: bonds (distance) C4'-P energy: -12.789 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -20.599 flat angles P-C4'-P energy: -11.224 tors. eta vs tors. theta energy: -26.885 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: 1, replica: 6 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -418.001751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.001751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.390669 (E_RNA) where: Base-Base interactions energy: -290.132 where: short stacking energy: -126.940 Base-Backbone interact. energy: -0.158 local terms energy: -128.100386 where: bonds (distance) C4'-P energy: -23.077 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -24.115 flat angles P-C4'-P energy: -14.061 tors. eta vs tors. theta energy: -39.604 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -411.505576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.505576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.617393 (E_RNA) where: Base-Base interactions energy: -277.520 where: short stacking energy: -123.688 Base-Backbone interact. energy: -0.675 local terms energy: -133.423136 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -22.568 flat angles C4'-P-C4' energy: -27.874 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -37.309 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: 7 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -403.080185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.080185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.207640 (E_RNA) where: Base-Base interactions energy: -270.410 where: short stacking energy: -132.390 Base-Backbone interact. energy: -0.366 local terms energy: -132.431922 where: bonds (distance) C4'-P energy: -20.746 bonds (distance) P-C4' energy: -22.528 flat angles C4'-P-C4' energy: -28.828 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -38.446 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: 1 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -388.709679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.709679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.061621 (E_RNA) where: Base-Base interactions energy: -259.403 where: short stacking energy: -114.404 Base-Backbone interact. energy: -0.415 local terms energy: -129.243867 where: bonds (distance) C4'-P energy: -22.320 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -26.471 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -34.258 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: 8 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -391.249813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.249813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.704005 (E_RNA) where: Base-Base interactions energy: -268.461 where: short stacking energy: -122.786 Base-Backbone interact. energy: -0.898 local terms energy: -122.345007 where: bonds (distance) C4'-P energy: -21.984 bonds (distance) P-C4' energy: -21.058 flat angles C4'-P-C4' energy: -25.741 flat angles P-C4'-P energy: -17.298 tors. eta vs tors. theta energy: -36.264 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -367.920682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.920682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.959811 (E_RNA) where: Base-Base interactions energy: -253.101 where: short stacking energy: -111.197 Base-Backbone interact. energy: -0.870 local terms energy: -113.988708 where: bonds (distance) C4'-P energy: -22.113 bonds (distance) P-C4' energy: -17.308 flat angles C4'-P-C4' energy: -23.693 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -32.622 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -369.363188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.363188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.553690 (E_RNA) where: Base-Base interactions energy: -258.339 where: short stacking energy: -115.317 Base-Backbone interact. energy: -0.074 local terms energy: -111.140683 where: bonds (distance) C4'-P energy: -21.305 bonds (distance) P-C4' energy: -19.048 flat angles C4'-P-C4' energy: -26.526 flat angles P-C4'-P energy: -9.628 tors. eta vs tors. theta energy: -34.634 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -373.110260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.110260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.475261 (E_RNA) where: Base-Base interactions energy: -258.435 where: short stacking energy: -114.635 Base-Backbone interact. energy: -0.338 local terms energy: -114.702120 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -22.241 flat angles C4'-P-C4' energy: -18.518 flat angles P-C4'-P energy: -18.507 tors. eta vs tors. theta energy: -30.498 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: 162 Temperature: 1.300000 Total energy: -339.428230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.428230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.681544 (E_RNA) where: Base-Base interactions energy: -236.473 where: short stacking energy: -106.203 Base-Backbone interact. energy: -0.011 local terms energy: -103.197904 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -23.769 flat angles C4'-P-C4' energy: -21.111 flat angles P-C4'-P energy: -8.808 tors. eta vs tors. theta energy: -28.174 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: 3 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -321.903218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.903218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.333303 (E_RNA) where: Base-Base interactions energy: -224.231 where: short stacking energy: -92.202 Base-Backbone interact. energy: -0.742 local terms energy: -97.360238 where: bonds (distance) C4'-P energy: -19.413 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -17.609 flat angles P-C4'-P energy: -13.166 tors. eta vs tors. theta energy: -21.745 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: 1, replica: 6 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -408.827474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.827474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.836655 (E_RNA) where: Base-Base interactions energy: -279.671 where: short stacking energy: -117.160 Base-Backbone interact. energy: -0.004 local terms energy: -129.162058 where: bonds (distance) C4'-P energy: -19.404 bonds (distance) P-C4' energy: -26.151 flat angles C4'-P-C4' energy: -27.178 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: -37.412 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: 163 Temperature: 0.950000 Total energy: -414.028624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.028624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.233632 (E_RNA) where: Base-Base interactions energy: -281.052 where: short stacking energy: -130.431 Base-Backbone interact. energy: -0.076 local terms energy: -133.105215 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -27.861 flat angles P-C4'-P energy: -16.123 tors. eta vs tors. theta energy: -41.401 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -397.683825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.683825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.942973 (E_RNA) where: Base-Base interactions energy: -271.322 where: short stacking energy: -118.452 Base-Backbone interact. energy: -0.661 local terms energy: -125.959747 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -24.090 flat angles C4'-P-C4' energy: -25.473 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -32.472 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -374.147840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.147840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.545372 (E_RNA) where: Base-Base interactions energy: -260.351 where: short stacking energy: -119.179 Base-Backbone interact. energy: -0.133 local terms energy: -114.062091 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -18.270 flat angles C4'-P-C4' energy: -25.372 flat angles P-C4'-P energy: -12.990 tors. eta vs tors. theta energy: -35.115 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -385.225289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.225289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.259037 (E_RNA) where: Base-Base interactions energy: -257.316 where: short stacking energy: -107.591 Base-Backbone interact. energy: 0.337 local terms energy: -128.279344 where: bonds (distance) C4'-P energy: -26.249 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -27.869 flat angles P-C4'-P energy: -15.262 tors. eta vs tors. theta energy: -32.806 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: 6, replica: 10 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -384.543773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.543773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.741009 (E_RNA) where: Base-Base interactions energy: -267.151 where: short stacking energy: -119.735 Base-Backbone interact. energy: -0.257 local terms energy: -117.333573 where: bonds (distance) C4'-P energy: -21.541 bonds (distance) P-C4' energy: -21.435 flat angles C4'-P-C4' energy: -24.330 flat angles P-C4'-P energy: -13.293 tors. eta vs tors. theta energy: -36.734 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: 163 Temperature: 1.200000 Total energy: -360.895229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.895229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.994530 (E_RNA) where: Base-Base interactions energy: -243.598 where: short stacking energy: -104.190 Base-Backbone interact. energy: -0.389 local terms energy: -117.007611 where: bonds (distance) C4'-P energy: -22.457 bonds (distance) P-C4' energy: -19.907 flat angles C4'-P-C4' energy: -23.607 flat angles P-C4'-P energy: -18.522 tors. eta vs tors. theta energy: -32.513 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: 2 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -341.195381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.195381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.512135 (E_RNA) where: Base-Base interactions energy: -236.439 where: short stacking energy: -106.585 Base-Backbone interact. energy: -0.076 local terms energy: -104.996729 where: bonds (distance) C4'-P energy: -17.433 bonds (distance) P-C4' energy: -20.201 flat angles C4'-P-C4' energy: -23.052 flat angles P-C4'-P energy: -13.991 tors. eta vs tors. theta energy: -30.321 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -342.767762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.767762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.936221 (E_RNA) where: Base-Base interactions energy: -246.869 where: short stacking energy: -103.186 Base-Backbone interact. energy: -0.787 local terms energy: -95.279506 where: bonds (distance) C4'-P energy: -12.391 bonds (distance) P-C4' energy: -17.014 flat angles C4'-P-C4' energy: -20.515 flat angles P-C4'-P energy: -16.848 tors. eta vs tors. theta energy: -28.511 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: 3 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -332.915207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.915207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.392514 (E_RNA) where: Base-Base interactions energy: -228.443 where: short stacking energy: -95.804 Base-Backbone interact. energy: -0.120 local terms energy: -104.830059 where: bonds (distance) C4'-P energy: -13.452 bonds (distance) P-C4' energy: -22.410 flat angles C4'-P-C4' energy: -25.757 flat angles P-C4'-P energy: -15.124 tors. eta vs tors. theta energy: -28.087 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -417.710471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.710471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.900410 (E_RNA) where: Base-Base interactions energy: -283.931 where: short stacking energy: -132.501 Base-Backbone interact. energy: -0.576 local terms energy: -133.392729 where: bonds (distance) C4'-P energy: -22.515 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -25.223 flat angles P-C4'-P energy: -18.412 tors. eta vs tors. theta energy: -39.754 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: 6 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -405.066992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.066992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.152556 (E_RNA) where: Base-Base interactions energy: -279.962 where: short stacking energy: -125.670 Base-Backbone interact. energy: -0.444 local terms energy: -124.746498 where: bonds (distance) C4'-P energy: -21.955 bonds (distance) P-C4' energy: -18.962 flat angles C4'-P-C4' energy: -26.362 flat angles P-C4'-P energy: -19.116 tors. eta vs tors. theta energy: -38.352 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: 4 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -396.722613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.722613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.841707 (E_RNA) where: Base-Base interactions energy: -265.912 where: short stacking energy: -114.978 Base-Backbone interact. energy: -1.691 local terms energy: -129.239078 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -26.636 flat angles P-C4'-P energy: -18.931 tors. eta vs tors. theta energy: -33.127 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: 8 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -380.205036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.205036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.260688 (E_RNA) where: Base-Base interactions energy: -254.858 where: short stacking energy: -120.995 Base-Backbone interact. energy: -0.362 local terms energy: -125.041435 where: bonds (distance) C4'-P energy: -22.407 bonds (distance) P-C4' energy: -21.501 flat angles C4'-P-C4' energy: -26.423 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -35.435 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -393.929732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.929732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.990942 (E_RNA) where: Base-Base interactions energy: -271.986 where: short stacking energy: -115.974 Base-Backbone interact. energy: -0.605 local terms energy: -121.399616 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -21.729 flat angles C4'-P-C4' energy: -23.600 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -33.781 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: 1 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -379.237699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.237699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.547859 (E_RNA) where: Base-Base interactions energy: -259.828 where: short stacking energy: -122.541 Base-Backbone interact. energy: -0.031 local terms energy: -119.689114 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -16.698 flat angles C4'-P-C4' energy: -26.294 flat angles P-C4'-P energy: -19.533 tors. eta vs tors. theta energy: -34.898 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: 9 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -353.305688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.305688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.838275 (E_RNA) where: Base-Base interactions energy: -240.604 where: short stacking energy: -108.866 Base-Backbone interact. energy: -0.344 local terms energy: -112.891029 where: bonds (distance) C4'-P energy: -18.063 bonds (distance) P-C4' energy: -21.944 flat angles C4'-P-C4' energy: -23.340 flat angles P-C4'-P energy: -17.000 tors. eta vs tors. theta energy: -32.544 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -346.807374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.807374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.011119 (E_RNA) where: Base-Base interactions energy: -240.455 where: short stacking energy: -104.724 Base-Backbone interact. energy: -0.390 local terms energy: -106.166633 where: bonds (distance) C4'-P energy: -16.685 bonds (distance) P-C4' energy: -23.650 flat angles C4'-P-C4' energy: -22.394 flat angles P-C4'-P energy: -15.254 tors. eta vs tors. theta energy: -28.183 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: 5 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -337.689707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.689707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.702705 (E_RNA) where: Base-Base interactions energy: -221.901 where: short stacking energy: -97.098 Base-Backbone interact. energy: -0.005 local terms energy: -116.796401 where: bonds (distance) C4'-P energy: -26.099 bonds (distance) P-C4' energy: -20.635 flat angles C4'-P-C4' energy: -24.721 flat angles P-C4'-P energy: -15.980 tors. eta vs tors. theta energy: -29.361 Dist. restrs. and SS energy: 1.013 (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: 3 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -337.290321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.290321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.387292 (E_RNA) where: Base-Base interactions energy: -242.066 where: short stacking energy: -102.936 Base-Backbone interact. energy: -0.657 local terms energy: -94.664120 where: bonds (distance) C4'-P energy: -18.874 bonds (distance) P-C4' energy: -16.434 flat angles C4'-P-C4' energy: -14.223 flat angles P-C4'-P energy: -15.786 tors. eta vs tors. theta energy: -29.347 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: 7 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -414.161637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.161637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.559555 (E_RNA) where: Base-Base interactions energy: -284.872 where: short stacking energy: -130.317 Base-Backbone interact. energy: -0.004 local terms energy: -129.682916 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -19.407 flat angles C4'-P-C4' energy: -27.574 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -37.953 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -399.415763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.415763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.575848 (E_RNA) where: Base-Base interactions energy: -271.556 where: short stacking energy: -117.228 Base-Backbone interact. energy: -0.351 local terms energy: -127.668932 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -23.012 flat angles C4'-P-C4' energy: -25.012 flat angles P-C4'-P energy: -18.571 tors. eta vs tors. theta energy: -34.668 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: 6 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -384.726702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.726702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.838274 (E_RNA) where: Base-Base interactions energy: -261.439 where: short stacking energy: -114.289 Base-Backbone interact. energy: -0.637 local terms energy: -122.762384 where: bonds (distance) C4'-P energy: -20.917 bonds (distance) P-C4' energy: -20.045 flat angles C4'-P-C4' energy: -27.169 flat angles P-C4'-P energy: -19.052 tors. eta vs tors. theta energy: -35.579 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: 8 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -387.981742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.981742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.276627 (E_RNA) where: Base-Base interactions energy: -262.778 where: short stacking energy: -114.065 Base-Backbone interact. energy: -0.002 local terms energy: -125.496776 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -21.639 flat angles C4'-P-C4' energy: -26.578 flat angles P-C4'-P energy: -16.431 tors. eta vs tors. theta energy: -35.408 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -393.629777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.629777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.066835 (E_RNA) where: Base-Base interactions energy: -271.345 where: short stacking energy: -118.861 Base-Backbone interact. energy: -0.142 local terms energy: -122.579176 where: bonds (distance) C4'-P energy: -17.878 bonds (distance) P-C4' energy: -24.545 flat angles C4'-P-C4' energy: -24.299 flat angles P-C4'-P energy: -17.985 tors. eta vs tors. theta energy: -37.873 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: 1 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -388.626883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.626883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.857610 (E_RNA) where: Base-Base interactions energy: -264.297 where: short stacking energy: -110.396 Base-Backbone interact. energy: -0.004 local terms energy: -124.556317 where: bonds (distance) C4'-P energy: -15.674 bonds (distance) P-C4' energy: -29.228 flat angles C4'-P-C4' energy: -23.257 flat angles P-C4'-P energy: -20.760 tors. eta vs tors. theta energy: -35.637 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -355.332728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.332728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.443426 (E_RNA) where: Base-Base interactions energy: -247.034 where: short stacking energy: -108.947 Base-Backbone interact. energy: -0.165 local terms energy: -108.243825 where: bonds (distance) C4'-P energy: -16.208 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -21.894 flat angles P-C4'-P energy: -13.469 tors. eta vs tors. theta energy: -32.528 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: 5 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -350.946029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.946029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.257508 (E_RNA) where: Base-Base interactions energy: -248.622 where: short stacking energy: -111.072 Base-Backbone interact. energy: -0.006 local terms energy: -102.629896 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -13.680 flat angles C4'-P-C4' energy: -18.846 flat angles P-C4'-P energy: -15.863 tors. eta vs tors. theta energy: -31.926 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -332.162097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.162097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.324640 (E_RNA) where: Base-Base interactions energy: -221.665 where: short stacking energy: -103.292 Base-Backbone interact. energy: -0.480 local terms energy: -110.179354 where: bonds (distance) C4'-P energy: -22.734 bonds (distance) P-C4' energy: -17.086 flat angles C4'-P-C4' energy: -23.297 flat angles P-C4'-P energy: -17.866 tors. eta vs tors. theta energy: -29.195 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -334.336461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.336461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.682658 (E_RNA) where: Base-Base interactions energy: -235.518 where: short stacking energy: -105.781 Base-Backbone interact. energy: -0.473 local terms energy: -98.691035 where: bonds (distance) C4'-P energy: -19.893 bonds (distance) P-C4' energy: -12.225 flat angles C4'-P-C4' energy: -18.289 flat angles P-C4'-P energy: -17.986 tors. eta vs tors. theta energy: -30.297 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -410.730216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.730216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.013837 (E_RNA) where: Base-Base interactions energy: -287.109 where: short stacking energy: -118.651 Base-Backbone interact. energy: -0.085 local terms energy: -123.819905 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -26.503 flat angles C4'-P-C4' energy: -26.111 flat angles P-C4'-P energy: -15.363 tors. eta vs tors. theta energy: -33.844 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -425.303367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.303367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.736913 (E_RNA) where: Base-Base interactions energy: -292.984 where: short stacking energy: -131.960 Base-Backbone interact. energy: -0.908 local terms energy: -131.844595 where: bonds (distance) C4'-P energy: -26.456 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -23.438 flat angles P-C4'-P energy: -19.455 tors. eta vs tors. theta energy: -35.973 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -398.198057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.198057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.309426 (E_RNA) where: Base-Base interactions energy: -273.244 where: short stacking energy: -129.588 Base-Backbone interact. energy: -0.003 local terms energy: -125.062422 where: bonds (distance) C4'-P energy: -19.682 bonds (distance) P-C4' energy: -22.978 flat angles C4'-P-C4' energy: -27.654 flat angles P-C4'-P energy: -15.785 tors. eta vs tors. theta energy: -38.963 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -389.997670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.997670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.041550 (E_RNA) where: Base-Base interactions energy: -269.869 where: short stacking energy: -122.994 Base-Backbone interact. energy: -0.442 local terms energy: -119.729866 where: bonds (distance) C4'-P energy: -17.401 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -25.810 flat angles P-C4'-P energy: -18.791 tors. eta vs tors. theta energy: -36.612 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: 10 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -390.386473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.386473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.686814 (E_RNA) where: Base-Base interactions energy: -264.308 where: short stacking energy: -115.222 Base-Backbone interact. energy: -0.051 local terms energy: -126.327464 where: bonds (distance) C4'-P energy: -23.930 bonds (distance) P-C4' energy: -23.037 flat angles C4'-P-C4' energy: -25.802 flat angles P-C4'-P energy: -17.335 tors. eta vs tors. theta energy: -36.224 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: 1 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -364.985242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.985242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.001875 (E_RNA) where: Base-Base interactions energy: -248.805 where: short stacking energy: -111.884 Base-Backbone interact. energy: -0.022 local terms energy: -116.175650 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -12.845 flat angles C4'-P-C4' energy: -22.624 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -32.681 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: 5 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -378.421636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.421636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.673884 (E_RNA) where: Base-Base interactions energy: -263.144 where: short stacking energy: -114.762 Base-Backbone interact. energy: -0.036 local terms energy: -115.493387 where: bonds (distance) C4'-P energy: -23.727 bonds (distance) P-C4' energy: -16.667 flat angles C4'-P-C4' energy: -23.053 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: -33.484 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -350.673074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.673074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.173021 (E_RNA) where: Base-Base interactions energy: -244.095 where: short stacking energy: -106.676 Base-Backbone interact. energy: -0.128 local terms energy: -106.950302 where: bonds (distance) C4'-P energy: -20.225 bonds (distance) P-C4' energy: -20.506 flat angles C4'-P-C4' energy: -23.712 flat angles P-C4'-P energy: -16.759 tors. eta vs tors. theta energy: -25.749 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: 3 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -341.312431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.312431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.486131 (E_RNA) where: Base-Base interactions energy: -232.888 where: short stacking energy: -102.317 Base-Backbone interact. energy: -0.242 local terms energy: -108.356053 where: bonds (distance) C4'-P energy: -19.378 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -24.393 flat angles P-C4'-P energy: -10.315 tors. eta vs tors. theta energy: -29.447 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: 2 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -364.297225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.297225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.522671 (E_RNA) where: Base-Base interactions energy: -251.010 where: short stacking energy: -110.031 Base-Backbone interact. energy: -0.174 local terms energy: -113.339353 where: bonds (distance) C4'-P energy: -16.785 bonds (distance) P-C4' energy: -23.463 flat angles C4'-P-C4' energy: -22.928 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -30.745 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: 4 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -413.947785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.947785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.024455 (E_RNA) where: Base-Base interactions energy: -284.514 where: short stacking energy: -120.368 Base-Backbone interact. energy: -0.812 local terms energy: -128.697979 where: bonds (distance) C4'-P energy: -26.447 bonds (distance) P-C4' energy: -22.748 flat angles C4'-P-C4' energy: -23.546 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -36.445 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -405.917079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.917079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.355153 (E_RNA) where: Base-Base interactions energy: -275.523 where: short stacking energy: -125.558 Base-Backbone interact. energy: -0.361 local terms energy: -130.470994 where: bonds (distance) C4'-P energy: -25.024 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -28.160 flat angles P-C4'-P energy: -17.427 tors. eta vs tors. theta energy: -35.681 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: 7 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -405.148023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.148023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.491264 (E_RNA) where: Base-Base interactions energy: -278.287 where: short stacking energy: -122.073 Base-Backbone interact. energy: -0.439 local terms energy: -126.764826 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -24.472 flat angles C4'-P-C4' energy: -22.946 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: -37.774 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -386.715773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.715773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.929749 (E_RNA) where: Base-Base interactions energy: -267.136 where: short stacking energy: -118.616 Base-Backbone interact. energy: -0.080 local terms energy: -119.713827 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -26.390 flat angles P-C4'-P energy: -15.645 tors. eta vs tors. theta energy: -32.866 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -381.957717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.957717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.248264 (E_RNA) where: Base-Base interactions energy: -261.100 where: short stacking energy: -111.448 Base-Backbone interact. energy: -0.122 local terms energy: -121.025637 where: bonds (distance) C4'-P energy: -19.279 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -24.514 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -33.472 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -365.677152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.677152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.870393 (E_RNA) where: Base-Base interactions energy: -254.845 where: short stacking energy: -107.379 Base-Backbone interact. energy: -0.122 local terms energy: -110.903618 where: bonds (distance) C4'-P energy: -17.853 bonds (distance) P-C4' energy: -21.766 flat angles C4'-P-C4' energy: -25.930 flat angles P-C4'-P energy: -17.164 tors. eta vs tors. theta energy: -28.191 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: 1 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -375.353733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.353733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.485339 (E_RNA) where: Base-Base interactions energy: -260.943 where: short stacking energy: -108.859 Base-Backbone interact. energy: -0.234 local terms energy: -114.308404 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -20.504 flat angles C4'-P-C4' energy: -24.050 flat angles P-C4'-P energy: -17.894 tors. eta vs tors. theta energy: -31.521 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: 3 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -363.479459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.479459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.696083 (E_RNA) where: Base-Base interactions energy: -246.288 where: short stacking energy: -106.090 Base-Backbone interact. energy: -0.096 local terms energy: -117.312736 where: bonds (distance) C4'-P energy: -15.971 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -27.145 flat angles P-C4'-P energy: -12.405 tors. eta vs tors. theta energy: -38.041 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: 9 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -331.290626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.290626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.714995 (E_RNA) where: Base-Base interactions energy: -231.416 where: short stacking energy: -102.626 Base-Backbone interact. energy: 0.023 local terms energy: -100.321415 where: bonds (distance) C4'-P energy: -16.893 bonds (distance) P-C4' energy: -15.288 flat angles C4'-P-C4' energy: -20.472 flat angles P-C4'-P energy: -17.203 tors. eta vs tors. theta energy: -30.465 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: 2 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -347.998363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.998363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.102463 (E_RNA) where: Base-Base interactions energy: -253.911 where: short stacking energy: -102.236 Base-Backbone interact. energy: -0.090 local terms energy: -94.102111 where: bonds (distance) C4'-P energy: -15.481 bonds (distance) P-C4' energy: -16.246 flat angles C4'-P-C4' energy: -23.935 flat angles P-C4'-P energy: -8.390 tors. eta vs tors. theta energy: -30.051 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: 168 Temperature: 0.900000 Total energy: -415.734916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.734916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.882169 (E_RNA) where: Base-Base interactions energy: -291.595 where: short stacking energy: -123.703 Base-Backbone interact. energy: -0.018 local terms energy: -124.269830 where: bonds (distance) C4'-P energy: -17.264 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -16.951 tors. eta vs tors. theta energy: -34.130 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: 8 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -409.650861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.650861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.686390 (E_RNA) where: Base-Base interactions energy: -280.142 where: short stacking energy: -127.380 Base-Backbone interact. energy: -0.178 local terms energy: -129.366534 where: bonds (distance) C4'-P energy: -22.034 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -26.502 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -37.189 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: 168 Temperature: 1.000000 Total energy: -404.742681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.742681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.780983 (E_RNA) where: Base-Base interactions energy: -288.390 where: short stacking energy: -123.507 Base-Backbone interact. energy: -0.289 local terms energy: -116.101995 where: bonds (distance) C4'-P energy: -20.085 bonds (distance) P-C4' energy: -18.531 flat angles C4'-P-C4' energy: -25.226 flat angles P-C4'-P energy: -16.199 tors. eta vs tors. theta energy: -36.061 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: 7 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -390.349702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.349702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.795638 (E_RNA) where: Base-Base interactions energy: -262.254 where: short stacking energy: -119.563 Base-Backbone interact. energy: -0.000 local terms energy: -128.541316 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -27.872 flat angles C4'-P-C4' energy: -23.462 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -32.863 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -366.041677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.041677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.165145 (E_RNA) where: Base-Base interactions energy: -247.128 where: short stacking energy: -105.166 Base-Backbone interact. energy: -0.466 local terms energy: -118.570882 where: bonds (distance) C4'-P energy: -20.282 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -25.365 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -30.218 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: 168 Temperature: 1.150000 Total energy: -362.667520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.667520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.085476 (E_RNA) where: Base-Base interactions energy: -241.789 where: short stacking energy: -106.875 Base-Backbone interact. energy: -0.821 local terms energy: -120.474908 where: bonds (distance) C4'-P energy: -19.717 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -26.229 flat angles P-C4'-P energy: -18.790 tors. eta vs tors. theta energy: -31.779 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -376.582866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.582866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.866500 (E_RNA) where: Base-Base interactions energy: -262.270 where: short stacking energy: -117.901 Base-Backbone interact. energy: -0.304 local terms energy: -114.292937 where: bonds (distance) C4'-P energy: -19.492 bonds (distance) P-C4' energy: -19.205 flat angles C4'-P-C4' energy: -23.042 flat angles P-C4'-P energy: -17.744 tors. eta vs tors. theta energy: -34.810 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: 1 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -363.378815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.378815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.807335 (E_RNA) where: Base-Base interactions energy: -255.116 where: short stacking energy: -115.253 Base-Backbone interact. energy: -0.006 local terms energy: -108.684545 where: bonds (distance) C4'-P energy: -15.321 bonds (distance) P-C4' energy: -21.330 flat angles C4'-P-C4' energy: -24.439 flat angles P-C4'-P energy: -16.886 tors. eta vs tors. theta energy: -30.709 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -345.436809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.436809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.901732 (E_RNA) where: Base-Base interactions energy: -233.045 where: short stacking energy: -109.711 Base-Backbone interact. energy: -0.243 local terms energy: -112.613523 where: bonds (distance) C4'-P energy: -18.256 bonds (distance) P-C4' energy: -20.889 flat angles C4'-P-C4' energy: -24.447 flat angles P-C4'-P energy: -14.894 tors. eta vs tors. theta energy: -34.127 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -338.200030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.200030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.522594 (E_RNA) where: Base-Base interactions energy: -226.210 where: short stacking energy: -98.234 Base-Backbone interact. energy: -0.145 local terms energy: -112.167757 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -22.720 flat angles C4'-P-C4' energy: -21.308 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -26.682 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -409.813826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.813826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.179953 (E_RNA) where: Base-Base interactions energy: -277.185 where: short stacking energy: -120.485 Base-Backbone interact. energy: -0.045 local terms energy: -132.950450 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -25.036 flat angles C4'-P-C4' energy: -26.196 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -33.041 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -411.802910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.802910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.096541 (E_RNA) where: Base-Base interactions energy: -281.887 where: short stacking energy: -127.092 Base-Backbone interact. energy: -0.004 local terms energy: -130.205061 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -23.137 flat angles C4'-P-C4' energy: -26.830 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -38.772 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -406.693116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.693116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.812482 (E_RNA) where: Base-Base interactions energy: -280.652 where: short stacking energy: -129.528 Base-Backbone interact. energy: -0.952 local terms energy: -125.208723 where: bonds (distance) C4'-P energy: -18.882 bonds (distance) P-C4' energy: -21.363 flat angles C4'-P-C4' energy: -26.077 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -38.696 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -395.087108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.087108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.228673 (E_RNA) where: Base-Base interactions energy: -266.483 where: short stacking energy: -121.402 Base-Backbone interact. energy: -0.024 local terms energy: -128.721778 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -21.842 flat angles C4'-P-C4' energy: -27.551 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: -37.655 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -362.775674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.775674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.969674 (E_RNA) where: Base-Base interactions energy: -249.974 where: short stacking energy: -106.451 Base-Backbone interact. energy: -0.283 local terms energy: -112.712338 where: bonds (distance) C4'-P energy: -23.604 bonds (distance) P-C4' energy: -18.678 flat angles C4'-P-C4' energy: -23.413 flat angles P-C4'-P energy: -13.312 tors. eta vs tors. theta energy: -33.706 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -371.728329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.728329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.145700 (E_RNA) where: Base-Base interactions energy: -256.064 where: short stacking energy: -108.542 Base-Backbone interact. energy: -0.026 local terms energy: -116.055749 where: bonds (distance) C4'-P energy: -21.342 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -21.500 flat angles P-C4'-P energy: -17.273 tors. eta vs tors. theta energy: -29.556 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -362.997684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.997684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.807894 (E_RNA) where: Base-Base interactions energy: -254.040 where: short stacking energy: -113.079 Base-Backbone interact. energy: -0.050 local terms energy: -109.718279 where: bonds (distance) C4'-P energy: -18.551 bonds (distance) P-C4' energy: -20.904 flat angles C4'-P-C4' energy: -19.220 flat angles P-C4'-P energy: -12.259 tors. eta vs tors. theta energy: -38.784 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -354.740722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.740722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.921378 (E_RNA) where: Base-Base interactions energy: -252.280 where: short stacking energy: -111.109 Base-Backbone interact. energy: 0.899 local terms energy: -103.541019 where: bonds (distance) C4'-P energy: -18.729 bonds (distance) P-C4' energy: -9.968 flat angles C4'-P-C4' energy: -24.172 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -30.578 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: 1 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -357.077661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.077661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.431838 (E_RNA) where: Base-Base interactions energy: -250.627 where: short stacking energy: -111.537 Base-Backbone interact. energy: -0.018 local terms energy: -106.787682 where: bonds (distance) C4'-P energy: -18.265 bonds (distance) P-C4' energy: -16.929 flat angles C4'-P-C4' energy: -21.523 flat angles P-C4'-P energy: -14.648 tors. eta vs tors. theta energy: -35.424 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -341.051839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.051839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.384767 (E_RNA) where: Base-Base interactions energy: -230.942 where: short stacking energy: -94.707 Base-Backbone interact. energy: -0.602 local terms energy: -109.840696 where: bonds (distance) C4'-P energy: -18.170 bonds (distance) P-C4' energy: -22.554 flat angles C4'-P-C4' energy: -22.671 flat angles P-C4'-P energy: -18.320 tors. eta vs tors. theta energy: -28.126 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: 1, replica: 4 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -407.575600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.575600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.228028 (E_RNA) where: Base-Base interactions energy: -284.048 where: short stacking energy: -116.647 Base-Backbone interact. energy: -0.255 local terms energy: -123.925669 where: bonds (distance) C4'-P energy: -24.998 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -26.680 flat angles P-C4'-P energy: -16.800 tors. eta vs tors. theta energy: -30.591 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: 2, replica: 10 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -416.863063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.863063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.139725 (E_RNA) where: Base-Base interactions energy: -284.837 where: short stacking energy: -130.049 Base-Backbone interact. energy: -0.075 local terms energy: -132.227217 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -28.198 flat angles P-C4'-P energy: -16.298 tors. eta vs tors. theta energy: -37.322 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -397.000939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.000939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.069760 (E_RNA) where: Base-Base interactions energy: -270.887 where: short stacking energy: -118.832 Base-Backbone interact. energy: -0.651 local terms energy: -125.531617 where: bonds (distance) C4'-P energy: -23.636 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -21.838 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -36.331 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: 8 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -391.805782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.805782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.844520 (E_RNA) where: Base-Base interactions energy: -279.076 where: short stacking energy: -123.897 Base-Backbone interact. energy: -0.507 local terms energy: -112.261533 where: bonds (distance) C4'-P energy: -17.265 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -23.560 flat angles P-C4'-P energy: -14.320 tors. eta vs tors. theta energy: -32.059 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: 170 Temperature: 1.100000 Total energy: -376.960551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.960551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.817968 (E_RNA) where: Base-Base interactions energy: -248.989 where: short stacking energy: -113.270 Base-Backbone interact. energy: -0.579 local terms energy: -128.250867 where: bonds (distance) C4'-P energy: -23.467 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -22.572 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -35.099 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -357.446260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.446260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.717012 (E_RNA) where: Base-Base interactions energy: -247.816 where: short stacking energy: -100.815 Base-Backbone interact. energy: -0.474 local terms energy: -109.426440 where: bonds (distance) C4'-P energy: -23.040 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -22.285 flat angles P-C4'-P energy: -17.285 tors. eta vs tors. theta energy: -26.110 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: 9 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -350.232582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.232582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.864575 (E_RNA) where: Base-Base interactions energy: -245.971 where: short stacking energy: -104.778 Base-Backbone interact. energy: -0.348 local terms energy: -104.545803 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -17.815 flat angles C4'-P-C4' energy: -22.942 flat angles P-C4'-P energy: -10.956 tors. eta vs tors. theta energy: -30.246 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: 8, replica: 3 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -333.930401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.930401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.000326 (E_RNA) where: Base-Base interactions energy: -229.538 where: short stacking energy: -93.286 Base-Backbone interact. energy: -0.436 local terms energy: -104.026260 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -22.410 flat angles C4'-P-C4' energy: -17.282 flat angles P-C4'-P energy: -19.685 tors. eta vs tors. theta energy: -22.289 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -355.283787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.283787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.478254 (E_RNA) where: Base-Base interactions energy: -264.198 where: short stacking energy: -112.184 Base-Backbone interact. energy: -0.096 local terms energy: -91.184063 where: bonds (distance) C4'-P energy: -11.121 bonds (distance) P-C4' energy: -8.714 flat angles C4'-P-C4' energy: -27.011 flat angles P-C4'-P energy: -13.954 tors. eta vs tors. theta energy: -30.383 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: 2 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -340.298246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.298246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.766570 (E_RNA) where: Base-Base interactions energy: -239.237 where: short stacking energy: -105.954 Base-Backbone interact. energy: -0.061 local terms energy: -101.468551 where: bonds (distance) C4'-P energy: -17.882 bonds (distance) P-C4' energy: -19.026 flat angles C4'-P-C4' energy: -19.988 flat angles P-C4'-P energy: -15.456 tors. eta vs tors. theta energy: -29.116 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: 1, replica: 4 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -410.634628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.634628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.661173 (E_RNA) where: Base-Base interactions energy: -282.354 where: short stacking energy: -112.867 Base-Backbone interact. energy: -0.607 local terms energy: -127.699885 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -23.580 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -19.302 tors. eta vs tors. theta energy: -31.803 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: 10 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -412.838219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.838219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.848572 (E_RNA) where: Base-Base interactions energy: -279.875 where: short stacking energy: -138.473 Base-Backbone interact. energy: -1.445 local terms energy: -131.528952 where: bonds (distance) C4'-P energy: -22.373 bonds (distance) P-C4' energy: -25.207 flat angles C4'-P-C4' energy: -26.057 flat angles P-C4'-P energy: -17.817 tors. eta vs tors. theta energy: -40.075 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: 5 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -385.318077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.318077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.398232 (E_RNA) where: Base-Base interactions energy: -271.004 where: short stacking energy: -108.928 Base-Backbone interact. energy: -0.648 local terms energy: -113.746222 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -24.337 flat angles C4'-P-C4' energy: -25.098 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -26.956 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: 171 Temperature: 1.050000 Total energy: -391.201166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.201166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.610470 (E_RNA) where: Base-Base interactions energy: -275.330 where: short stacking energy: -120.826 Base-Backbone interact. energy: -0.225 local terms energy: -116.055206 where: bonds (distance) C4'-P energy: -20.286 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -23.612 flat angles P-C4'-P energy: -14.030 tors. eta vs tors. theta energy: -34.841 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: 6 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -373.847016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.847016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.988055 (E_RNA) where: Base-Base interactions energy: -267.337 where: short stacking energy: -115.751 Base-Backbone interact. energy: -0.242 local terms energy: -106.409238 where: bonds (distance) C4'-P energy: -17.322 bonds (distance) P-C4' energy: -19.195 flat angles C4'-P-C4' energy: -24.276 flat angles P-C4'-P energy: -13.475 tors. eta vs tors. theta energy: -32.141 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: 171 Temperature: 1.150000 Total energy: -370.144298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.144298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.273199 (E_RNA) where: Base-Base interactions energy: -257.671 where: short stacking energy: -110.420 Base-Backbone interact. energy: -0.695 local terms energy: -111.906868 where: bonds (distance) C4'-P energy: -14.156 bonds (distance) P-C4' energy: -26.031 flat angles C4'-P-C4' energy: -25.373 flat angles P-C4'-P energy: -14.571 tors. eta vs tors. theta energy: -31.776 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: 171 Temperature: 1.200000 Total energy: -353.945048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.945048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.302024 (E_RNA) where: Base-Base interactions energy: -235.842 where: short stacking energy: -101.135 Base-Backbone interact. energy: 1.170 local terms energy: -119.630748 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -21.403 flat angles C4'-P-C4' energy: -25.831 flat angles P-C4'-P energy: -18.816 tors. eta vs tors. theta energy: -31.317 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -353.139053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.139053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.238831 (E_RNA) where: Base-Base interactions energy: -248.671 where: short stacking energy: -102.465 Base-Backbone interact. energy: -0.813 local terms energy: -103.754878 where: bonds (distance) C4'-P energy: -20.593 bonds (distance) P-C4' energy: -22.056 flat angles C4'-P-C4' energy: -21.802 flat angles P-C4'-P energy: -11.608 tors. eta vs tors. theta energy: -27.697 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: 9, replica: 3 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -327.215444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.215444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.562518 (E_RNA) where: Base-Base interactions energy: -225.115 where: short stacking energy: -85.840 Base-Backbone interact. energy: -0.440 local terms energy: -103.007156 where: bonds (distance) C4'-P energy: -21.997 bonds (distance) P-C4' energy: -22.095 flat angles C4'-P-C4' energy: -20.398 flat angles P-C4'-P energy: -15.196 tors. eta vs tors. theta energy: -23.320 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: 10, replica: 2 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -333.272942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.272942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.837692 (E_RNA) where: Base-Base interactions energy: -222.967 where: short stacking energy: -101.990 Base-Backbone interact. energy: -0.236 local terms energy: -110.634104 where: bonds (distance) C4'-P energy: -22.337 bonds (distance) P-C4' energy: -21.050 flat angles C4'-P-C4' energy: -23.278 flat angles P-C4'-P energy: -12.626 tors. eta vs tors. theta energy: -31.343 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -417.391208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.391208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.608064 (E_RNA) where: Base-Base interactions energy: -284.450 where: short stacking energy: -128.329 Base-Backbone interact. energy: -0.837 local terms energy: -132.320911 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -24.210 flat angles C4'-P-C4' energy: -27.156 flat angles P-C4'-P energy: -18.068 tors. eta vs tors. theta energy: -39.215 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -404.244792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.244792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.293184 (E_RNA) where: Base-Base interactions energy: -280.896 where: short stacking energy: -116.537 Base-Backbone interact. energy: -0.072 local terms energy: -123.325513 where: bonds (distance) C4'-P energy: -19.748 bonds (distance) P-C4' energy: -24.999 flat angles C4'-P-C4' energy: -24.872 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -35.007 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: 8 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -400.073917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.073917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.198687 (E_RNA) where: Base-Base interactions energy: -276.252 where: short stacking energy: -126.790 Base-Backbone interact. energy: -0.009 local terms energy: -123.938033 where: bonds (distance) C4'-P energy: -20.738 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -21.780 flat angles P-C4'-P energy: -15.584 tors. eta vs tors. theta energy: -40.389 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -401.315938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.315938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.447998 (E_RNA) where: Base-Base interactions energy: -284.793 where: short stacking energy: -125.915 Base-Backbone interact. energy: -0.272 local terms energy: -116.382482 where: bonds (distance) C4'-P energy: -18.146 bonds (distance) P-C4' energy: -19.630 flat angles C4'-P-C4' energy: -25.816 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -31.387 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: 172 Temperature: 1.100000 Total energy: -377.378354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.378354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.789690 (E_RNA) where: Base-Base interactions energy: -260.021 where: short stacking energy: -117.935 Base-Backbone interact. energy: -0.604 local terms energy: -117.164330 where: bonds (distance) C4'-P energy: -17.732 bonds (distance) P-C4' energy: -20.374 flat angles C4'-P-C4' energy: -23.413 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -35.975 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: 9 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -364.212235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.212235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.441673 (E_RNA) where: Base-Base interactions energy: -251.729 where: short stacking energy: -119.358 Base-Backbone interact. energy: 0.476 local terms energy: -113.188663 where: bonds (distance) C4'-P energy: -17.555 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -17.729 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -34.241 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: 1 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -346.958986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.958986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.151098 (E_RNA) where: Base-Base interactions energy: -234.403 where: short stacking energy: -105.958 Base-Backbone interact. energy: -0.068 local terms energy: -112.680631 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -22.400 flat angles C4'-P-C4' energy: -22.518 flat angles P-C4'-P energy: -13.668 tors. eta vs tors. theta energy: -31.369 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -346.756909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.756909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.894562 (E_RNA) where: Base-Base interactions energy: -238.592 where: short stacking energy: -104.914 Base-Backbone interact. energy: -0.061 local terms energy: -108.240741 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -19.656 flat angles C4'-P-C4' energy: -21.052 flat angles P-C4'-P energy: -17.739 tors. eta vs tors. theta energy: -28.332 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: 2 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -323.911449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.911449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.227466 (E_RNA) where: Base-Base interactions energy: -228.299 where: short stacking energy: -101.341 Base-Backbone interact. energy: 0.476 local terms energy: -96.404996 where: bonds (distance) C4'-P energy: -18.183 bonds (distance) P-C4' energy: -20.887 flat angles C4'-P-C4' energy: -19.689 flat angles P-C4'-P energy: -10.679 tors. eta vs tors. theta energy: -26.968 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -328.732475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.732475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.085246 (E_RNA) where: Base-Base interactions energy: -234.307 where: short stacking energy: -97.606 Base-Backbone interact. energy: -0.514 local terms energy: -94.264300 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -15.648 flat angles C4'-P-C4' energy: -17.285 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -19.726 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: 10 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -415.529253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.529253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.190840 (E_RNA) where: Base-Base interactions energy: -290.430 where: short stacking energy: -126.046 Base-Backbone interact. energy: -0.245 local terms energy: -125.515613 where: bonds (distance) C4'-P energy: -24.369 bonds (distance) P-C4' energy: -21.388 flat angles C4'-P-C4' energy: -23.598 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -38.442 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -409.225914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.225914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.611636 (E_RNA) where: Base-Base interactions energy: -275.247 where: short stacking energy: -129.654 Base-Backbone interact. energy: -0.021 local terms energy: -134.343414 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -23.175 flat angles C4'-P-C4' energy: -23.872 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -38.719 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -396.825890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.825890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.129564 (E_RNA) where: Base-Base interactions energy: -269.529 where: short stacking energy: -119.577 Base-Backbone interact. energy: -0.136 local terms energy: -127.464266 where: bonds (distance) C4'-P energy: -23.988 bonds (distance) P-C4' energy: -25.590 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -14.490 tors. eta vs tors. theta energy: -35.534 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -364.746317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.746317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.933291 (E_RNA) where: Base-Base interactions energy: -242.396 where: short stacking energy: -104.842 Base-Backbone interact. energy: -0.220 local terms energy: -122.317508 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -22.416 flat angles C4'-P-C4' energy: -26.737 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -33.512 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: 5 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -398.139301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.139301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.235927 (E_RNA) where: Base-Base interactions energy: -274.798 where: short stacking energy: -120.578 Base-Backbone interact. energy: -0.014 local terms energy: -123.423908 where: bonds (distance) C4'-P energy: -24.018 bonds (distance) P-C4' energy: -20.499 flat angles C4'-P-C4' energy: -22.232 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -35.814 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -382.355044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.355044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.143601 (E_RNA) where: Base-Base interactions energy: -268.302 where: short stacking energy: -120.311 Base-Backbone interact. energy: -0.082 local terms energy: -114.759767 where: bonds (distance) C4'-P energy: -21.339 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -26.940 flat angles P-C4'-P energy: -12.093 tors. eta vs tors. theta energy: -36.654 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: 7, replica: 1 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -365.672748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.672748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.853345 (E_RNA) where: Base-Base interactions energy: -243.269 where: short stacking energy: -106.900 Base-Backbone interact. energy: -0.501 local terms energy: -122.083020 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -21.209 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -33.899 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: 7 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -350.404326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.404326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.544216 (E_RNA) where: Base-Base interactions energy: -237.078 where: short stacking energy: -103.283 Base-Backbone interact. energy: -0.506 local terms energy: -112.960912 where: bonds (distance) C4'-P energy: -23.252 bonds (distance) P-C4' energy: -22.220 flat angles C4'-P-C4' energy: -21.654 flat angles P-C4'-P energy: -18.191 tors. eta vs tors. theta energy: -27.644 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -335.389092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.389092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.397147 (E_RNA) where: Base-Base interactions energy: -247.719 where: short stacking energy: -102.056 Base-Backbone interact. energy: -0.301 local terms energy: -87.377652 where: bonds (distance) C4'-P energy: -12.763 bonds (distance) P-C4' energy: -14.589 flat angles C4'-P-C4' energy: -17.604 flat angles P-C4'-P energy: -14.280 tors. eta vs tors. theta energy: -28.142 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: 10, replica: 3 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -344.142703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.142703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.361471 (E_RNA) where: Base-Base interactions energy: -239.447 where: short stacking energy: -103.700 Base-Backbone interact. energy: -0.627 local terms energy: -104.286686 where: bonds (distance) C4'-P energy: -19.065 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -25.179 flat angles P-C4'-P energy: -15.629 tors. eta vs tors. theta energy: -29.017 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -414.366807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.366807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.649778 (E_RNA) where: Base-Base interactions energy: -280.585 where: short stacking energy: -127.108 Base-Backbone interact. energy: -0.389 local terms energy: -133.675558 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -24.398 flat angles C4'-P-C4' energy: -26.142 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -38.538 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: 174 Temperature: 0.950000 Total energy: -413.569616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.569616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.730328 (E_RNA) where: Base-Base interactions energy: -291.608 where: short stacking energy: -132.988 Base-Backbone interact. energy: -0.007 local terms energy: -122.115270 where: bonds (distance) C4'-P energy: -20.675 bonds (distance) P-C4' energy: -22.632 flat angles C4'-P-C4' energy: -24.123 flat angles P-C4'-P energy: -16.207 tors. eta vs tors. theta energy: -38.479 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: 6 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -375.621077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.621077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.623158 (E_RNA) where: Base-Base interactions energy: -263.772 where: short stacking energy: -123.001 Base-Backbone interact. energy: -0.183 local terms energy: -111.668013 where: bonds (distance) C4'-P energy: -17.779 bonds (distance) P-C4' energy: -18.299 flat angles C4'-P-C4' energy: -27.881 flat angles P-C4'-P energy: -14.169 tors. eta vs tors. theta energy: -33.541 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: 4, replica: 4 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -387.492454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.492454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.670640 (E_RNA) where: Base-Base interactions energy: -267.739 where: short stacking energy: -113.828 Base-Backbone interact. energy: -1.925 local terms energy: -118.006310 where: bonds (distance) C4'-P energy: -20.682 bonds (distance) P-C4' energy: -21.604 flat angles C4'-P-C4' energy: -25.927 flat angles P-C4'-P energy: -16.374 tors. eta vs tors. theta energy: -33.420 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: 174 Temperature: 1.100000 Total energy: -384.889843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.889843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.973874 (E_RNA) where: Base-Base interactions energy: -263.604 where: short stacking energy: -107.569 Base-Backbone interact. energy: -0.687 local terms energy: -120.683265 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -25.988 flat angles C4'-P-C4' energy: -23.172 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -29.939 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: 174 Temperature: 1.150000 Total energy: -368.787045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.787045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.019597 (E_RNA) where: Base-Base interactions energy: -251.957 where: short stacking energy: -111.955 Base-Backbone interact. energy: -0.043 local terms energy: -117.020020 where: bonds (distance) C4'-P energy: -22.246 bonds (distance) P-C4' energy: -23.137 flat angles C4'-P-C4' energy: -24.560 flat angles P-C4'-P energy: -16.781 tors. eta vs tors. theta energy: -30.297 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: 1 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -371.853298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.853298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.121108 (E_RNA) where: Base-Base interactions energy: -263.501 where: short stacking energy: -126.884 Base-Backbone interact. energy: -0.241 local terms energy: -108.379344 where: bonds (distance) C4'-P energy: -19.003 bonds (distance) P-C4' energy: -19.776 flat angles C4'-P-C4' energy: -23.082 flat angles P-C4'-P energy: -11.892 tors. eta vs tors. theta energy: -34.626 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -354.832499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.832499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.226776 (E_RNA) where: Base-Base interactions energy: -241.023 where: short stacking energy: -112.946 Base-Backbone interact. energy: -0.379 local terms energy: -113.825439 where: bonds (distance) C4'-P energy: -19.806 bonds (distance) P-C4' energy: -20.482 flat angles C4'-P-C4' energy: -23.627 flat angles P-C4'-P energy: -15.814 tors. eta vs tors. theta energy: -34.097 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -327.489986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.489986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.690486 (E_RNA) where: Base-Base interactions energy: -228.922 where: short stacking energy: -94.716 Base-Backbone interact. energy: -0.756 local terms energy: -98.011639 where: bonds (distance) C4'-P energy: -20.028 bonds (distance) P-C4' energy: -17.903 flat angles C4'-P-C4' energy: -21.360 flat angles P-C4'-P energy: -15.062 tors. eta vs tors. theta energy: -23.659 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: 10, replica: 3 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -337.791361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.791361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.819212 (E_RNA) where: Base-Base interactions energy: -232.483 where: short stacking energy: -106.580 Base-Backbone interact. energy: -0.548 local terms energy: -104.788024 where: bonds (distance) C4'-P energy: -14.131 bonds (distance) P-C4' energy: -16.972 flat angles C4'-P-C4' energy: -25.026 flat angles P-C4'-P energy: -15.276 tors. eta vs tors. theta energy: -33.383 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: 1, replica: 8 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -419.015568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.015568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.032968 (E_RNA) where: Base-Base interactions energy: -293.285 where: short stacking energy: -129.017 Base-Backbone interact. energy: -1.055 local terms energy: -124.692329 where: bonds (distance) C4'-P energy: -17.445 bonds (distance) P-C4' energy: -25.482 flat angles C4'-P-C4' energy: -25.733 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: -37.578 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: 10 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -420.661620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.661620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.827491 (E_RNA) where: Base-Base interactions energy: -285.214 where: short stacking energy: -126.432 Base-Backbone interact. energy: -0.973 local terms energy: -134.640462 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -26.415 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -38.440 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: 175 Temperature: 1.000000 Total energy: -369.873390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.873390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.470746 (E_RNA) where: Base-Base interactions energy: -247.188 where: short stacking energy: -108.133 Base-Backbone interact. energy: -1.520 local terms energy: -121.763437 where: bonds (distance) C4'-P energy: -20.216 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -23.184 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -31.842 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: 4, replica: 5 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -400.592996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.592996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.806407 (E_RNA) where: Base-Base interactions energy: -277.322 where: short stacking energy: -121.874 Base-Backbone interact. energy: -0.355 local terms energy: -123.129658 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -23.291 flat angles C4'-P-C4' energy: -26.614 flat angles P-C4'-P energy: -12.280 tors. eta vs tors. theta energy: -36.493 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: 4 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -371.779110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.779110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.922344 (E_RNA) where: Base-Base interactions energy: -256.123 where: short stacking energy: -114.707 Base-Backbone interact. energy: -0.266 local terms energy: -115.532409 where: bonds (distance) C4'-P energy: -19.408 bonds (distance) P-C4' energy: -23.077 flat angles C4'-P-C4' energy: -23.387 flat angles P-C4'-P energy: -14.399 tors. eta vs tors. theta energy: -35.261 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: 1 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -376.282600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.282600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.391197 (E_RNA) where: Base-Base interactions energy: -255.946 where: short stacking energy: -113.560 Base-Backbone interact. energy: -0.105 local terms energy: -120.340564 where: bonds (distance) C4'-P energy: -17.271 bonds (distance) P-C4' energy: -25.263 flat angles C4'-P-C4' energy: -24.483 flat angles P-C4'-P energy: -17.302 tors. eta vs tors. theta energy: -36.022 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: 9 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -357.099279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.099279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.129366 (E_RNA) where: Base-Base interactions energy: -235.613 where: short stacking energy: -102.839 Base-Backbone interact. energy: 0.403 local terms energy: -121.919817 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -24.218 flat angles C4'-P-C4' energy: -26.283 flat angles P-C4'-P energy: -16.800 tors. eta vs tors. theta energy: -29.468 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: 8, replica: 2 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -333.948860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.948860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.093325 (E_RNA) where: Base-Base interactions energy: -233.249 where: short stacking energy: -100.764 Base-Backbone interact. energy: -0.376 local terms energy: -100.468942 where: bonds (distance) C4'-P energy: -17.614 bonds (distance) P-C4' energy: -20.323 flat angles C4'-P-C4' energy: -23.900 flat angles P-C4'-P energy: -12.604 tors. eta vs tors. theta energy: -26.029 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: 7 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -338.954158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.954158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.020858 (E_RNA) where: Base-Base interactions energy: -231.256 where: short stacking energy: -96.984 Base-Backbone interact. energy: -0.149 local terms energy: -107.616141 where: bonds (distance) C4'-P energy: -16.445 bonds (distance) P-C4' energy: -25.436 flat angles C4'-P-C4' energy: -24.974 flat angles P-C4'-P energy: -15.355 tors. eta vs tors. theta energy: -25.406 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: 10, replica: 3 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -342.221679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.221679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.664919 (E_RNA) where: Base-Base interactions energy: -237.221 where: short stacking energy: -98.894 Base-Backbone interact. energy: -0.093 local terms energy: -105.350907 where: bonds (distance) C4'-P energy: -16.250 bonds (distance) P-C4' energy: -25.397 flat angles C4'-P-C4' energy: -21.498 flat angles P-C4'-P energy: -14.332 tors. eta vs tors. theta energy: -27.875 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: 8 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -413.603242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.603242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.920193 (E_RNA) where: Base-Base interactions energy: -284.325 where: short stacking energy: -123.641 Base-Backbone interact. energy: -0.001 local terms energy: -129.594902 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -21.632 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -38.155 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -413.440616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.440616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.865888 (E_RNA) where: Base-Base interactions energy: -280.189 where: short stacking energy: -126.189 Base-Backbone interact. energy: -0.050 local terms energy: -133.626802 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -22.990 flat angles C4'-P-C4' energy: -28.573 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -39.276 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: 6 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -378.260887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.260887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.278188 (E_RNA) where: Base-Base interactions energy: -257.345 where: short stacking energy: -110.206 Base-Backbone interact. energy: -0.107 local terms energy: -120.826562 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -26.877 flat angles C4'-P-C4' energy: -27.375 flat angles P-C4'-P energy: -8.680 tors. eta vs tors. theta energy: -35.543 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: 5 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -394.705484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.705484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.598775 (E_RNA) where: Base-Base interactions energy: -274.626 where: short stacking energy: -125.496 Base-Backbone interact. energy: -0.008 local terms energy: -120.965202 where: bonds (distance) C4'-P energy: -18.184 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -24.149 flat angles P-C4'-P energy: -15.230 tors. eta vs tors. theta energy: -36.863 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: 5, replica: 1 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -395.948966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.948966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.411804 (E_RNA) where: Base-Base interactions energy: -264.928 where: short stacking energy: -114.502 Base-Backbone interact. energy: -0.019 local terms energy: -131.464794 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -24.191 flat angles P-C4'-P energy: -17.409 tors. eta vs tors. theta energy: -37.839 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -371.620393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.620393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.255883 (E_RNA) where: Base-Base interactions energy: -243.672 where: short stacking energy: -108.530 Base-Backbone interact. energy: 0.268 local terms energy: -128.851876 where: bonds (distance) C4'-P energy: -26.650 bonds (distance) P-C4' energy: -22.690 flat angles C4'-P-C4' energy: -27.844 flat angles P-C4'-P energy: -18.014 tors. eta vs tors. theta energy: -33.653 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: 7, replica: 2 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -356.021664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.021664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.067666 (E_RNA) where: Base-Base interactions energy: -249.481 where: short stacking energy: -107.674 Base-Backbone interact. energy: -0.175 local terms energy: -106.412113 where: bonds (distance) C4'-P energy: -14.824 bonds (distance) P-C4' energy: -19.004 flat angles C4'-P-C4' energy: -22.307 flat angles P-C4'-P energy: -19.606 tors. eta vs tors. theta energy: -30.671 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: 9 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -369.186003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.186003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.789663 (E_RNA) where: Base-Base interactions energy: -260.631 where: short stacking energy: -121.239 Base-Backbone interact. energy: -0.161 local terms energy: -108.997287 where: bonds (distance) C4'-P energy: -19.657 bonds (distance) P-C4' energy: -19.672 flat angles C4'-P-C4' energy: -21.041 flat angles P-C4'-P energy: -11.383 tors. eta vs tors. theta energy: -37.243 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: 7 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -338.292307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.292307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.737940 (E_RNA) where: Base-Base interactions energy: -235.286 where: short stacking energy: -103.783 Base-Backbone interact. energy: -0.895 local terms energy: -102.557141 where: bonds (distance) C4'-P energy: -18.704 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -20.030 flat angles P-C4'-P energy: -17.629 tors. eta vs tors. theta energy: -25.577 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: 3 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -342.473295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.473295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.114772 (E_RNA) where: Base-Base interactions energy: -240.896 where: short stacking energy: -107.905 Base-Backbone interact. energy: -0.350 local terms energy: -101.867921 where: bonds (distance) C4'-P energy: -19.392 bonds (distance) P-C4' energy: -16.655 flat angles C4'-P-C4' energy: -18.271 flat angles P-C4'-P energy: -17.815 tors. eta vs tors. theta energy: -29.735 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: 8 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -415.044884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.044884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.138456 (E_RNA) where: Base-Base interactions energy: -284.840 where: short stacking energy: -130.848 Base-Backbone interact. energy: -0.308 local terms energy: -129.990687 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -21.106 flat angles C4'-P-C4' energy: -24.807 flat angles P-C4'-P energy: -18.698 tors. eta vs tors. theta energy: -40.392 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -416.955539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.955539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.227759 (E_RNA) where: Base-Base interactions energy: -282.773 where: short stacking energy: -127.358 Base-Backbone interact. energy: -0.022 local terms energy: -134.433580 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -28.489 flat angles C4'-P-C4' energy: -25.112 flat angles P-C4'-P energy: -18.219 tors. eta vs tors. theta energy: -38.669 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: 6 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -402.915108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.915108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.139006 (E_RNA) where: Base-Base interactions energy: -275.401 where: short stacking energy: -126.030 Base-Backbone interact. energy: -0.435 local terms energy: -127.302248 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -26.956 flat angles P-C4'-P energy: -14.303 tors. eta vs tors. theta energy: -37.613 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: 5 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -393.635866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.635866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.783054 (E_RNA) where: Base-Base interactions energy: -255.965 where: short stacking energy: -110.750 Base-Backbone interact. energy: -0.002 local terms energy: -137.816009 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -23.986 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -34.392 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -399.152443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.152443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.340165 (E_RNA) where: Base-Base interactions energy: -265.945 where: short stacking energy: -117.993 Base-Backbone interact. energy: -0.003 local terms energy: -133.392732 where: bonds (distance) C4'-P energy: -21.831 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -35.918 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: 4 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -368.865659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.865659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.115228 (E_RNA) where: Base-Base interactions energy: -255.906 where: short stacking energy: -113.359 Base-Backbone interact. energy: -0.091 local terms energy: -113.118121 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -17.387 flat angles C4'-P-C4' energy: -21.807 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -30.514 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: 2 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -363.423954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.423954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.925188 (E_RNA) where: Base-Base interactions energy: -245.095 where: short stacking energy: -112.977 Base-Backbone interact. energy: -0.218 local terms energy: -118.612521 where: bonds (distance) C4'-P energy: -23.604 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -19.284 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -34.707 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: 8, replica: 7 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -344.637149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.637149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.796174 (E_RNA) where: Base-Base interactions energy: -237.786 where: short stacking energy: -110.881 Base-Backbone interact. energy: -0.005 local terms energy: -107.005004 where: bonds (distance) C4'-P energy: -18.542 bonds (distance) P-C4' energy: -20.567 flat angles C4'-P-C4' energy: -21.304 flat angles P-C4'-P energy: -14.322 tors. eta vs tors. theta energy: -32.270 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -344.033634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.033634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.411953 (E_RNA) where: Base-Base interactions energy: -242.025 where: short stacking energy: -103.238 Base-Backbone interact. energy: -0.462 local terms energy: -101.924964 where: bonds (distance) C4'-P energy: -12.544 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -21.585 flat angles P-C4'-P energy: -17.034 tors. eta vs tors. theta energy: -27.543 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: 177 Temperature: 1.350000 Total energy: -334.442884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.442884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.724905 (E_RNA) where: Base-Base interactions energy: -227.314 where: short stacking energy: -102.044 Base-Backbone interact. energy: -0.690 local terms energy: -106.720616 where: bonds (distance) C4'-P energy: -17.997 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -24.007 flat angles P-C4'-P energy: -13.953 tors. eta vs tors. theta energy: -27.200 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: 178 Temperature: 0.900000 Total energy: -418.934096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.934096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.012534 (E_RNA) where: Base-Base interactions energy: -293.532 where: short stacking energy: -132.113 Base-Backbone interact. energy: -0.022 local terms energy: -125.458619 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -24.373 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -34.845 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: 8 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -410.784116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.784116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.958304 (E_RNA) where: Base-Base interactions energy: -287.284 where: short stacking energy: -125.327 Base-Backbone interact. energy: -0.281 local terms energy: -123.393527 where: bonds (distance) C4'-P energy: -16.807 bonds (distance) P-C4' energy: -20.753 flat angles C4'-P-C4' energy: -27.259 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -38.066 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -408.794601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.794601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.186533 (E_RNA) where: Base-Base interactions energy: -282.479 where: short stacking energy: -131.673 Base-Backbone interact. energy: -0.069 local terms energy: -126.639052 where: bonds (distance) C4'-P energy: -23.147 bonds (distance) P-C4' energy: -23.233 flat angles C4'-P-C4' energy: -28.177 flat angles P-C4'-P energy: -13.361 tors. eta vs tors. theta energy: -38.721 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -386.204601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.204601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.320426 (E_RNA) where: Base-Base interactions energy: -264.076 where: short stacking energy: -115.371 Base-Backbone interact. energy: -0.015 local terms energy: -122.229964 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -18.954 flat angles C4'-P-C4' energy: -26.415 flat angles P-C4'-P energy: -13.431 tors. eta vs tors. theta energy: -36.179 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -402.303164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.303164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.380656 (E_RNA) where: Base-Base interactions energy: -275.078 where: short stacking energy: -121.135 Base-Backbone interact. energy: -0.218 local terms energy: -127.085494 where: bonds (distance) C4'-P energy: -25.720 bonds (distance) P-C4' energy: -22.072 flat angles C4'-P-C4' energy: -26.516 flat angles P-C4'-P energy: -17.416 tors. eta vs tors. theta energy: -35.362 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -368.382832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.382832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.643831 (E_RNA) where: Base-Base interactions energy: -247.396 where: short stacking energy: -117.148 Base-Backbone interact. energy: -0.055 local terms energy: -121.192749 where: bonds (distance) C4'-P energy: -17.957 bonds (distance) P-C4' energy: -23.620 flat angles C4'-P-C4' energy: -27.646 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -33.287 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: 7 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -361.938010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.938010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.305629 (E_RNA) where: Base-Base interactions energy: -244.265 where: short stacking energy: -104.187 Base-Backbone interact. energy: -0.039 local terms energy: -118.001588 where: bonds (distance) C4'-P energy: -19.607 bonds (distance) P-C4' energy: -25.477 flat angles C4'-P-C4' energy: -23.549 flat angles P-C4'-P energy: -18.821 tors. eta vs tors. theta energy: -30.548 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: 2 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -334.816103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.816103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.895074 (E_RNA) where: Base-Base interactions energy: -228.096 where: short stacking energy: -96.268 Base-Backbone interact. energy: -0.177 local terms energy: -106.622600 where: bonds (distance) C4'-P energy: -20.312 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -21.295 flat angles P-C4'-P energy: -15.880 tors. eta vs tors. theta energy: -26.727 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -337.658112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.658112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.895242 (E_RNA) where: Base-Base interactions energy: -231.612 where: short stacking energy: -93.922 Base-Backbone interact. energy: -0.021 local terms energy: -106.262289 where: bonds (distance) C4'-P energy: -20.069 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -15.247 flat angles P-C4'-P energy: -13.235 tors. eta vs tors. theta energy: -32.362 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -336.432467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.432467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.569635 (E_RNA) where: Base-Base interactions energy: -237.269 where: short stacking energy: -105.427 Base-Backbone interact. energy: -1.735 local terms energy: -97.565605 where: bonds (distance) C4'-P energy: -8.951 bonds (distance) P-C4' energy: -23.246 flat angles C4'-P-C4' energy: -23.005 flat angles P-C4'-P energy: -19.985 tors. eta vs tors. theta energy: -22.379 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -413.863566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.863566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.329647 (E_RNA) where: Base-Base interactions energy: -287.324 where: short stacking energy: -133.632 Base-Backbone interact. energy: -0.415 local terms energy: -126.590549 where: bonds (distance) C4'-P energy: -20.631 bonds (distance) P-C4' energy: -22.663 flat angles C4'-P-C4' energy: -25.086 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -39.170 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -410.160232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.160232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.560880 (E_RNA) where: Base-Base interactions energy: -271.925 where: short stacking energy: -117.595 Base-Backbone interact. energy: -0.795 local terms energy: -137.840785 where: bonds (distance) C4'-P energy: -27.565 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -28.825 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -34.809 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -417.866241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.866241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.967038 (E_RNA) where: Base-Base interactions energy: -283.783 where: short stacking energy: -127.331 Base-Backbone interact. energy: -1.246 local terms energy: -132.938174 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -26.417 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -37.258 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: 5 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -388.282829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.282829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.615852 (E_RNA) where: Base-Base interactions energy: -265.219 where: short stacking energy: -118.861 Base-Backbone interact. energy: -0.613 local terms energy: -122.783795 where: bonds (distance) C4'-P energy: -19.744 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -24.897 flat angles P-C4'-P energy: -13.941 tors. eta vs tors. theta energy: -39.012 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -385.309838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.309838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.355262 (E_RNA) where: Base-Base interactions energy: -264.721 where: short stacking energy: -119.063 Base-Backbone interact. energy: -0.106 local terms energy: -120.527950 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -21.821 flat angles C4'-P-C4' energy: -23.975 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -34.303 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: 7 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -380.111663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.111663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.718476 (E_RNA) where: Base-Base interactions energy: -259.854 where: short stacking energy: -126.646 Base-Backbone interact. energy: -0.666 local terms energy: -120.198988 where: bonds (distance) C4'-P energy: -20.523 bonds (distance) P-C4' energy: -22.111 flat angles C4'-P-C4' energy: -26.262 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -32.031 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -358.854000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.854000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.179774 (E_RNA) where: Base-Base interactions energy: -239.804 where: short stacking energy: -111.477 Base-Backbone interact. energy: -0.003 local terms energy: -119.373052 where: bonds (distance) C4'-P energy: -20.882 bonds (distance) P-C4' energy: -21.896 flat angles C4'-P-C4' energy: -24.015 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -31.107 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -347.627744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.627744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.848250 (E_RNA) where: Base-Base interactions energy: -236.967 where: short stacking energy: -95.648 Base-Backbone interact. energy: -1.038 local terms energy: -109.843555 where: bonds (distance) C4'-P energy: -17.493 bonds (distance) P-C4' energy: -21.093 flat angles C4'-P-C4' energy: -20.528 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -30.598 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -335.311193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.311193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.912504 (E_RNA) where: Base-Base interactions energy: -228.492 where: short stacking energy: -102.548 Base-Backbone interact. energy: -0.032 local terms energy: -107.389103 where: bonds (distance) C4'-P energy: -19.293 bonds (distance) P-C4' energy: -21.297 flat angles C4'-P-C4' energy: -20.911 flat angles P-C4'-P energy: -17.474 tors. eta vs tors. theta energy: -28.415 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -309.483604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.483604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.511204 (E_RNA) where: Base-Base interactions energy: -206.152 where: short stacking energy: -88.925 Base-Backbone interact. energy: -0.301 local terms energy: -105.058199 where: bonds (distance) C4'-P energy: -20.750 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -24.994 flat angles P-C4'-P energy: -10.181 tors. eta vs tors. theta energy: -25.486 Dist. restrs. and SS energy: 2.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -410.262545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.262545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.282072 (E_RNA) where: Base-Base interactions energy: -285.006 where: short stacking energy: -131.773 Base-Backbone interact. energy: -0.018 local terms energy: -125.257448 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -25.099 flat angles C4'-P-C4' energy: -20.396 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: -35.225 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: 10 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -420.368868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.368868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.572860 (E_RNA) where: Base-Base interactions energy: -296.178 where: short stacking energy: -135.140 Base-Backbone interact. energy: 1.186 local terms energy: -125.580550 where: bonds (distance) C4'-P energy: -16.874 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -24.599 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -39.393 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -394.469838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.469838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.822542 (E_RNA) where: Base-Base interactions energy: -271.733 where: short stacking energy: -120.004 Base-Backbone interact. energy: -0.049 local terms energy: -123.040165 where: bonds (distance) C4'-P energy: -20.615 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -25.957 flat angles P-C4'-P energy: -13.904 tors. eta vs tors. theta energy: -38.383 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -372.611549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.611549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.820624 (E_RNA) where: Base-Base interactions energy: -258.391 where: short stacking energy: -114.600 Base-Backbone interact. energy: -0.364 local terms energy: -114.065890 where: bonds (distance) C4'-P energy: -17.681 bonds (distance) P-C4' energy: -21.468 flat angles C4'-P-C4' energy: -24.264 flat angles P-C4'-P energy: -17.985 tors. eta vs tors. theta energy: -32.667 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: 7 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -372.093830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.093830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.314975 (E_RNA) where: Base-Base interactions energy: -260.674 where: short stacking energy: -112.804 Base-Backbone interact. energy: -0.224 local terms energy: -111.417665 where: bonds (distance) C4'-P energy: -20.500 bonds (distance) P-C4' energy: -18.576 flat angles C4'-P-C4' energy: -24.029 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: -28.716 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: 180 Temperature: 1.150000 Total energy: -373.037881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.037881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.541594 (E_RNA) where: Base-Base interactions energy: -256.555 where: short stacking energy: -120.758 Base-Backbone interact. energy: -0.444 local terms energy: -116.542630 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -18.312 flat angles C4'-P-C4' energy: -24.437 flat angles P-C4'-P energy: -16.750 tors. eta vs tors. theta energy: -35.917 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -366.265324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.265324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.494382 (E_RNA) where: Base-Base interactions energy: -253.253 where: short stacking energy: -108.693 Base-Backbone interact. energy: -0.704 local terms energy: -112.537441 where: bonds (distance) C4'-P energy: -19.947 bonds (distance) P-C4' energy: -21.740 flat angles C4'-P-C4' energy: -25.162 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -27.915 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: 9 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -350.492620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.492620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.591585 (E_RNA) where: Base-Base interactions energy: -236.429 where: short stacking energy: -105.500 Base-Backbone interact. energy: -0.099 local terms energy: -114.063169 where: bonds (distance) C4'-P energy: -16.970 bonds (distance) P-C4' energy: -19.613 flat angles C4'-P-C4' energy: -26.827 flat angles P-C4'-P energy: -17.593 tors. eta vs tors. theta energy: -33.060 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: 3 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -350.180937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.180937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.541891 (E_RNA) where: Base-Base interactions energy: -230.511 where: short stacking energy: -109.670 Base-Backbone interact. energy: -0.893 local terms energy: -119.137564 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -17.690 flat angles C4'-P-C4' energy: -27.525 flat angles P-C4'-P energy: -13.581 tors. eta vs tors. theta energy: -34.583 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: 2 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -336.702391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.702391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.152123 (E_RNA) where: Base-Base interactions energy: -222.722 where: short stacking energy: -100.098 Base-Backbone interact. energy: -0.015 local terms energy: -114.414804 where: bonds (distance) C4'-P energy: -22.071 bonds (distance) P-C4' energy: -22.960 flat angles C4'-P-C4' energy: -22.273 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -27.297 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: 1, replica: 8 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -419.860421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.860421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.956193 (E_RNA) where: Base-Base interactions energy: -284.800 where: short stacking energy: -129.331 Base-Backbone interact. energy: -1.559 local terms energy: -133.597076 where: bonds (distance) C4'-P energy: -24.882 bonds (distance) P-C4' energy: -23.334 flat angles C4'-P-C4' energy: -26.740 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -38.100 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: 2, replica: 6 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -410.381454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.381454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.492565 (E_RNA) where: Base-Base interactions energy: -281.818 where: short stacking energy: -126.580 Base-Backbone interact. energy: -0.044 local terms energy: -128.630774 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -22.786 flat angles C4'-P-C4' energy: -27.442 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -34.380 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: 10 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -411.589759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.589759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.708661 (E_RNA) where: Base-Base interactions energy: -292.283 where: short stacking energy: -137.316 Base-Backbone interact. energy: -0.400 local terms energy: -119.025284 where: bonds (distance) C4'-P energy: -19.880 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -25.641 flat angles P-C4'-P energy: -13.548 tors. eta vs tors. theta energy: -36.964 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: 181 Temperature: 1.050000 Total energy: -384.293879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.293879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.477935 (E_RNA) where: Base-Base interactions energy: -265.032 where: short stacking energy: -126.958 Base-Backbone interact. energy: -0.611 local terms energy: -118.834886 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -19.964 flat angles P-C4'-P energy: -17.502 tors. eta vs tors. theta energy: -34.918 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -373.834199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.834199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.994705 (E_RNA) where: Base-Base interactions energy: -259.343 where: short stacking energy: -114.935 Base-Backbone interact. energy: -0.220 local terms energy: -114.432198 where: bonds (distance) C4'-P energy: -13.675 bonds (distance) P-C4' energy: -20.672 flat angles C4'-P-C4' energy: -27.605 flat angles P-C4'-P energy: -17.634 tors. eta vs tors. theta energy: -34.846 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -367.726393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.726393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.928094 (E_RNA) where: Base-Base interactions energy: -262.229 where: short stacking energy: -112.504 Base-Backbone interact. energy: -0.042 local terms energy: -105.656640 where: bonds (distance) C4'-P energy: -20.205 bonds (distance) P-C4' energy: -17.414 flat angles C4'-P-C4' energy: -23.428 flat angles P-C4'-P energy: -11.717 tors. eta vs tors. theta energy: -32.893 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -371.649913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.649913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.748329 (E_RNA) where: Base-Base interactions energy: -253.511 where: short stacking energy: -116.875 Base-Backbone interact. energy: 0.277 local terms energy: -118.514269 where: bonds (distance) C4'-P energy: -17.390 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -27.193 flat angles P-C4'-P energy: -11.891 tors. eta vs tors. theta energy: -35.612 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: 8, replica: 9 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -354.033817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.033817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.262286 (E_RNA) where: Base-Base interactions energy: -241.112 where: short stacking energy: -112.703 Base-Backbone interact. energy: -1.651 local terms energy: -111.499245 where: bonds (distance) C4'-P energy: -21.707 bonds (distance) P-C4' energy: -22.026 flat angles C4'-P-C4' energy: -26.540 flat angles P-C4'-P energy: -12.366 tors. eta vs tors. theta energy: -28.860 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -323.718957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.718957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.114835 (E_RNA) where: Base-Base interactions energy: -219.685 where: short stacking energy: -95.980 Base-Backbone interact. energy: -0.126 local terms energy: -104.303462 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -14.989 flat angles C4'-P-C4' energy: -26.425 flat angles P-C4'-P energy: -14.945 tors. eta vs tors. theta energy: -22.699 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: 2 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -321.240720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.240720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.852237 (E_RNA) where: Base-Base interactions energy: -217.888 where: short stacking energy: -95.368 Base-Backbone interact. energy: -0.419 local terms energy: -103.545207 where: bonds (distance) C4'-P energy: -20.720 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -20.000 flat angles P-C4'-P energy: -12.847 tors. eta vs tors. theta energy: -26.823 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -418.292332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.292332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.535431 (E_RNA) where: Base-Base interactions energy: -280.182 where: short stacking energy: -126.808 Base-Backbone interact. energy: -0.681 local terms energy: -137.672047 where: bonds (distance) C4'-P energy: -24.817 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -26.507 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -34.862 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -412.429317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.429317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.566235 (E_RNA) where: Base-Base interactions energy: -285.952 where: short stacking energy: -121.146 Base-Backbone interact. energy: -0.107 local terms energy: -126.507403 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -18.939 flat angles C4'-P-C4' energy: -27.937 flat angles P-C4'-P energy: -17.870 tors. eta vs tors. theta energy: -37.435 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -393.232859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.232859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.968547 (E_RNA) where: Base-Base interactions energy: -270.539 where: short stacking energy: -129.060 Base-Backbone interact. energy: -0.317 local terms energy: -123.113108 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -18.164 flat angles C4'-P-C4' energy: -25.747 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -36.859 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -402.805140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.805140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.878094 (E_RNA) where: Base-Base interactions energy: -280.314 where: short stacking energy: -127.530 Base-Backbone interact. energy: -0.216 local terms energy: -122.347629 where: bonds (distance) C4'-P energy: -21.376 bonds (distance) P-C4' energy: -20.488 flat angles C4'-P-C4' energy: -26.398 flat angles P-C4'-P energy: -18.881 tors. eta vs tors. theta energy: -35.205 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: 182 Temperature: 1.100000 Total energy: -379.826210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.826210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.947128 (E_RNA) where: Base-Base interactions energy: -268.677 where: short stacking energy: -112.900 Base-Backbone interact. energy: -0.111 local terms energy: -111.159448 where: bonds (distance) C4'-P energy: -20.969 bonds (distance) P-C4' energy: -18.326 flat angles C4'-P-C4' energy: -22.845 flat angles P-C4'-P energy: -15.235 tors. eta vs tors. theta energy: -33.784 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: 182 Temperature: 1.150000 Total energy: -384.032323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.032323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.542367 (E_RNA) where: Base-Base interactions energy: -255.636 where: short stacking energy: -118.176 Base-Backbone interact. energy: -0.993 local terms energy: -127.912926 where: bonds (distance) C4'-P energy: -23.327 bonds (distance) P-C4' energy: -24.391 flat angles C4'-P-C4' energy: -27.106 flat angles P-C4'-P energy: -16.438 tors. eta vs tors. theta energy: -36.652 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -368.571051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.571051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.697639 (E_RNA) where: Base-Base interactions energy: -247.420 where: short stacking energy: -110.004 Base-Backbone interact. energy: -0.847 local terms energy: -120.430294 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -15.150 flat angles C4'-P-C4' energy: -22.906 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -33.596 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: 1 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -359.605744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.605744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.646596 (E_RNA) where: Base-Base interactions energy: -249.370 where: short stacking energy: -108.720 Base-Backbone interact. energy: -0.799 local terms energy: -109.477360 where: bonds (distance) C4'-P energy: -18.802 bonds (distance) P-C4' energy: -22.526 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -10.338 tors. eta vs tors. theta energy: -29.135 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: 3 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -347.896484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.896484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.225177 (E_RNA) where: Base-Base interactions energy: -242.407 where: short stacking energy: -113.960 Base-Backbone interact. energy: 0.140 local terms energy: -105.958927 where: bonds (distance) C4'-P energy: -13.305 bonds (distance) P-C4' energy: -24.267 flat angles C4'-P-C4' energy: -19.015 flat angles P-C4'-P energy: -16.552 tors. eta vs tors. theta energy: -32.820 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: 182 Temperature: 1.350000 Total energy: -341.855429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.855429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.986885 (E_RNA) where: Base-Base interactions energy: -237.063 where: short stacking energy: -99.261 Base-Backbone interact. energy: 1.274 local terms energy: -106.198735 where: bonds (distance) C4'-P energy: -19.329 bonds (distance) P-C4' energy: -19.873 flat angles C4'-P-C4' energy: -25.531 flat angles P-C4'-P energy: -15.131 tors. eta vs tors. theta energy: -26.334 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: 1, replica: 6 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -418.589739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.589739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.812836 (E_RNA) where: Base-Base interactions energy: -289.867 where: short stacking energy: -129.197 Base-Backbone interact. energy: -0.002 local terms energy: -128.944479 where: bonds (distance) C4'-P energy: -24.953 bonds (distance) P-C4' energy: -20.485 flat angles C4'-P-C4' energy: -28.018 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -35.249 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: 7 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -409.830233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.830233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.134672 (E_RNA) where: Base-Base interactions energy: -281.254 where: short stacking energy: -133.404 Base-Backbone interact. energy: -0.001 local terms energy: -128.879409 where: bonds (distance) C4'-P energy: -21.110 bonds (distance) P-C4' energy: -20.680 flat angles C4'-P-C4' energy: -26.425 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -38.702 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -401.473277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.473277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.690371 (E_RNA) where: Base-Base interactions energy: -278.871 where: short stacking energy: -125.761 Base-Backbone interact. energy: -0.005 local terms energy: -122.814278 where: bonds (distance) C4'-P energy: -19.415 bonds (distance) P-C4' energy: -21.587 flat angles C4'-P-C4' energy: -23.354 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -38.679 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -400.902448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.902448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.972521 (E_RNA) where: Base-Base interactions energy: -280.460 where: short stacking energy: -117.508 Base-Backbone interact. energy: -0.004 local terms energy: -120.508657 where: bonds (distance) C4'-P energy: -19.690 bonds (distance) P-C4' energy: -27.657 flat angles C4'-P-C4' energy: -20.893 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -33.432 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -381.183816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.183816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.275664 (E_RNA) where: Base-Base interactions energy: -258.800 where: short stacking energy: -118.250 Base-Backbone interact. energy: -0.001 local terms energy: -122.474457 where: bonds (distance) C4'-P energy: -19.606 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -25.016 flat angles P-C4'-P energy: -16.536 tors. eta vs tors. theta energy: -36.559 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: 5 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -377.115924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.115924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.325196 (E_RNA) where: Base-Base interactions energy: -262.884 where: short stacking energy: -115.418 Base-Backbone interact. energy: -0.219 local terms energy: -114.221859 where: bonds (distance) C4'-P energy: -19.768 bonds (distance) P-C4' energy: -21.237 flat angles C4'-P-C4' energy: -25.146 flat angles P-C4'-P energy: -13.480 tors. eta vs tors. theta energy: -34.591 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -353.661967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.661967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.012494 (E_RNA) where: Base-Base interactions energy: -244.401 where: short stacking energy: -108.428 Base-Backbone interact. energy: -0.611 local terms energy: -109.000080 where: bonds (distance) C4'-P energy: -14.829 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -27.546 flat angles P-C4'-P energy: -13.846 tors. eta vs tors. theta energy: -29.274 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -363.972399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.972399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.350607 (E_RNA) where: Base-Base interactions energy: -254.946 where: short stacking energy: -115.942 Base-Backbone interact. energy: 0.705 local terms energy: -110.109578 where: bonds (distance) C4'-P energy: -21.177 bonds (distance) P-C4' energy: -18.724 flat angles C4'-P-C4' energy: -22.219 flat angles P-C4'-P energy: -14.030 tors. eta vs tors. theta energy: -33.960 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: 9, replica: 1 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -337.976542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.976542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.705943 (E_RNA) where: Base-Base interactions energy: -244.446 where: short stacking energy: -104.280 Base-Backbone interact. energy: -1.385 local terms energy: -92.875484 where: bonds (distance) C4'-P energy: -18.724 bonds (distance) P-C4' energy: -13.337 flat angles C4'-P-C4' energy: -22.642 flat angles P-C4'-P energy: -15.103 tors. eta vs tors. theta energy: -23.068 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -334.802610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.802610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.081539 (E_RNA) where: Base-Base interactions energy: -236.261 where: short stacking energy: -86.788 Base-Backbone interact. energy: 1.932 local terms energy: -100.753009 where: bonds (distance) C4'-P energy: -20.143 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -18.200 flat angles P-C4'-P energy: -14.466 tors. eta vs tors. theta energy: -24.541 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -419.859111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.859111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.493511 (E_RNA) where: Base-Base interactions energy: -282.855 where: short stacking energy: -130.325 Base-Backbone interact. energy: 0.112 local terms energy: -137.750695 where: bonds (distance) C4'-P energy: -27.980 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -25.065 flat angles P-C4'-P energy: -19.514 tors. eta vs tors. theta energy: -37.594 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -408.650289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.650289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.953564 (E_RNA) where: Base-Base interactions energy: -285.017 where: short stacking energy: -130.535 Base-Backbone interact. energy: -0.002 local terms energy: -123.934489 where: bonds (distance) C4'-P energy: -20.291 bonds (distance) P-C4' energy: -23.597 flat angles C4'-P-C4' energy: -23.547 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -36.904 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -403.567216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.567216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.718664 (E_RNA) where: Base-Base interactions energy: -278.251 where: short stacking energy: -125.874 Base-Backbone interact. energy: -0.014 local terms energy: -125.453051 where: bonds (distance) C4'-P energy: -15.004 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -24.515 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -39.155 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -393.545110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.545110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.750107 (E_RNA) where: Base-Base interactions energy: -280.396 where: short stacking energy: -116.244 Base-Backbone interact. energy: -0.247 local terms energy: -113.108004 where: bonds (distance) C4'-P energy: -15.910 bonds (distance) P-C4' energy: -19.740 flat angles C4'-P-C4' energy: -27.216 flat angles P-C4'-P energy: -18.002 tors. eta vs tors. theta energy: -32.238 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: 5 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -384.975676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.975676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.223000 (E_RNA) where: Base-Base interactions energy: -272.091 where: short stacking energy: -124.887 Base-Backbone interact. energy: -0.095 local terms energy: -113.036618 where: bonds (distance) C4'-P energy: -14.974 bonds (distance) P-C4' energy: -20.169 flat angles C4'-P-C4' energy: -25.947 flat angles P-C4'-P energy: -16.927 tors. eta vs tors. theta energy: -35.019 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: 4 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -384.493330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.493330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.778716 (E_RNA) where: Base-Base interactions energy: -267.053 where: short stacking energy: -119.435 Base-Backbone interact. energy: -0.187 local terms energy: -117.538340 where: bonds (distance) C4'-P energy: -14.653 bonds (distance) P-C4' energy: -23.579 flat angles C4'-P-C4' energy: -29.062 flat angles P-C4'-P energy: -15.148 tors. eta vs tors. theta energy: -35.096 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -373.843087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.843087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.366228 (E_RNA) where: Base-Base interactions energy: -252.781 where: short stacking energy: -108.669 Base-Backbone interact. energy: -0.423 local terms energy: -121.162934 where: bonds (distance) C4'-P energy: -18.630 bonds (distance) P-C4' energy: -26.273 flat angles C4'-P-C4' energy: -24.326 flat angles P-C4'-P energy: -17.236 tors. eta vs tors. theta energy: -34.699 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -342.731061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.731061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.131550 (E_RNA) where: Base-Base interactions energy: -232.409 where: short stacking energy: -108.335 Base-Backbone interact. energy: -0.159 local terms energy: -110.563095 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -18.442 flat angles C4'-P-C4' energy: -23.397 flat angles P-C4'-P energy: -15.977 tors. eta vs tors. theta energy: -27.056 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -341.566116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.566116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.915316 (E_RNA) where: Base-Base interactions energy: -240.652 where: short stacking energy: -98.100 Base-Backbone interact. energy: -0.379 local terms energy: -100.884637 where: bonds (distance) C4'-P energy: -11.222 bonds (distance) P-C4' energy: -22.061 flat angles C4'-P-C4' energy: -20.164 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -28.117 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -344.580452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.580452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.143705 (E_RNA) where: Base-Base interactions energy: -237.120 where: short stacking energy: -96.755 Base-Backbone interact. energy: -0.369 local terms energy: -107.653852 where: bonds (distance) C4'-P energy: -18.387 bonds (distance) P-C4' energy: -19.893 flat angles C4'-P-C4' energy: -24.317 flat angles P-C4'-P energy: -15.601 tors. eta vs tors. theta energy: -29.456 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: 1, replica: 6 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -413.732762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.732762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.781958 (E_RNA) where: Base-Base interactions energy: -283.919 where: short stacking energy: -124.435 Base-Backbone interact. energy: -0.297 local terms energy: -129.565341 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -24.388 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -34.072 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: 10 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -410.717915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.717915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.146148 (E_RNA) where: Base-Base interactions energy: -275.365 where: short stacking energy: -124.598 Base-Backbone interact. energy: -0.730 local terms energy: -135.051703 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -27.629 flat angles P-C4'-P energy: -20.064 tors. eta vs tors. theta energy: -39.428 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -403.816863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.816863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.939588 (E_RNA) where: Base-Base interactions energy: -276.868 where: short stacking energy: -123.658 Base-Backbone interact. energy: -0.282 local terms energy: -126.789617 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -19.181 flat angles C4'-P-C4' energy: -23.780 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -39.244 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: 185 Temperature: 1.050000 Total energy: -397.433070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.433070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.467566 (E_RNA) where: Base-Base interactions energy: -267.303 where: short stacking energy: -126.097 Base-Backbone interact. energy: -0.046 local terms energy: -130.118898 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -26.899 flat angles P-C4'-P energy: -16.568 tors. eta vs tors. theta energy: -39.784 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: 8 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -387.204493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.204493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.502034 (E_RNA) where: Base-Base interactions energy: -272.224 where: short stacking energy: -107.704 Base-Backbone interact. energy: -0.016 local terms energy: -115.262117 where: bonds (distance) C4'-P energy: -26.464 bonds (distance) P-C4' energy: -21.375 flat angles C4'-P-C4' energy: -24.768 flat angles P-C4'-P energy: -11.939 tors. eta vs tors. theta energy: -30.716 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -392.787685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.787685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.241254 (E_RNA) where: Base-Base interactions energy: -265.982 where: short stacking energy: -121.664 Base-Backbone interact. energy: -0.165 local terms energy: -127.094398 where: bonds (distance) C4'-P energy: -24.092 bonds (distance) P-C4' energy: -22.848 flat angles C4'-P-C4' energy: -25.840 flat angles P-C4'-P energy: -17.003 tors. eta vs tors. theta energy: -37.311 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -351.293702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.293702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.616416 (E_RNA) where: Base-Base interactions energy: -248.977 where: short stacking energy: -104.224 Base-Backbone interact. energy: -0.300 local terms energy: -102.339291 where: bonds (distance) C4'-P energy: -21.834 bonds (distance) P-C4' energy: -22.125 flat angles C4'-P-C4' energy: -13.842 flat angles P-C4'-P energy: -15.260 tors. eta vs tors. theta energy: -29.278 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: 1 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -353.989082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.989082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.099990 (E_RNA) where: Base-Base interactions energy: -236.384 where: short stacking energy: -96.547 Base-Backbone interact. energy: -1.604 local terms energy: -116.111076 where: bonds (distance) C4'-P energy: -19.533 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -26.713 flat angles P-C4'-P energy: -16.188 tors. eta vs tors. theta energy: -26.989 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: 185 Temperature: 1.300000 Total energy: -348.805415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.805415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.069771 (E_RNA) where: Base-Base interactions energy: -237.977 where: short stacking energy: -107.384 Base-Backbone interact. energy: -0.296 local terms energy: -110.797227 where: bonds (distance) C4'-P energy: -20.862 bonds (distance) P-C4' energy: -19.213 flat angles C4'-P-C4' energy: -18.311 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -32.165 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -332.373440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.373440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.570932 (E_RNA) where: Base-Base interactions energy: -235.143 where: short stacking energy: -100.993 Base-Backbone interact. energy: -0.103 local terms energy: -97.324946 where: bonds (distance) C4'-P energy: -19.127 bonds (distance) P-C4' energy: -17.946 flat angles C4'-P-C4' energy: -18.616 flat angles P-C4'-P energy: -10.928 tors. eta vs tors. theta energy: -30.707 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: 1, replica: 10 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -414.679523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.679523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.054590 (E_RNA) where: Base-Base interactions energy: -279.779 where: short stacking energy: -127.774 Base-Backbone interact. energy: -0.003 local terms energy: -135.272190 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -28.925 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -35.710 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -410.152826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.152826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.199056 (E_RNA) where: Base-Base interactions energy: -282.614 where: short stacking energy: -122.378 Base-Backbone interact. energy: -0.026 local terms energy: -127.558814 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -24.234 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -35.111 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -407.779630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.779630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.074073 (E_RNA) where: Base-Base interactions energy: -276.228 where: short stacking energy: -124.189 Base-Backbone interact. energy: -0.281 local terms energy: -131.564474 where: bonds (distance) C4'-P energy: -21.413 bonds (distance) P-C4' energy: -24.967 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -36.275 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -402.275488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.275488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.412341 (E_RNA) where: Base-Base interactions energy: -274.786 where: short stacking energy: -124.204 Base-Backbone interact. energy: -0.266 local terms energy: -127.360507 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -26.596 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: -34.560 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: 8 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -389.194401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.194401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.532958 (E_RNA) where: Base-Base interactions energy: -280.473 where: short stacking energy: -120.870 Base-Backbone interact. energy: -0.037 local terms energy: -109.023158 where: bonds (distance) C4'-P energy: -17.407 bonds (distance) P-C4' energy: -24.794 flat angles C4'-P-C4' energy: -23.108 flat angles P-C4'-P energy: -13.116 tors. eta vs tors. theta energy: -30.598 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -370.865213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.865213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.513793 (E_RNA) where: Base-Base interactions energy: -252.044 where: short stacking energy: -107.124 Base-Backbone interact. energy: -0.058 local terms energy: -119.411401 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -24.371 flat angles P-C4'-P energy: -11.413 tors. eta vs tors. theta energy: -30.841 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -368.552669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.552669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.918273 (E_RNA) where: Base-Base interactions energy: -253.832 where: short stacking energy: -115.957 Base-Backbone interact. energy: -0.613 local terms energy: -114.472381 where: bonds (distance) C4'-P energy: -17.968 bonds (distance) P-C4' energy: -22.247 flat angles C4'-P-C4' energy: -25.214 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: -29.833 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -384.709218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.709218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.162828 (E_RNA) where: Base-Base interactions energy: -270.437 where: short stacking energy: -113.107 Base-Backbone interact. energy: -0.902 local terms energy: -113.822893 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -22.263 flat angles P-C4'-P energy: -7.852 tors. eta vs tors. theta energy: -34.736 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -341.688259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.688259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.917845 (E_RNA) where: Base-Base interactions energy: -229.377 where: short stacking energy: -96.665 Base-Backbone interact. energy: -0.092 local terms energy: -112.448649 where: bonds (distance) C4'-P energy: -20.800 bonds (distance) P-C4' energy: -26.099 flat angles C4'-P-C4' energy: -24.107 flat angles P-C4'-P energy: -14.615 tors. eta vs tors. theta energy: -26.828 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: 2 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -324.999365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.999365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.404187 (E_RNA) where: Base-Base interactions energy: -220.448 where: short stacking energy: -97.444 Base-Backbone interact. energy: 2.304 local terms energy: -107.260079 where: bonds (distance) C4'-P energy: -20.482 bonds (distance) P-C4' energy: -16.807 flat angles C4'-P-C4' energy: -25.895 flat angles P-C4'-P energy: -14.024 tors. eta vs tors. theta energy: -30.051 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -416.978903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.978903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.180213 (E_RNA) where: Base-Base interactions energy: -284.366 where: short stacking energy: -122.636 Base-Backbone interact. energy: -0.002 local terms energy: -132.812096 where: bonds (distance) C4'-P energy: -19.503 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -27.391 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -36.031 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -414.795888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.795888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.801594 (E_RNA) where: Base-Base interactions energy: -284.078 where: short stacking energy: -129.583 Base-Backbone interact. energy: -0.097 local terms energy: -130.626500 where: bonds (distance) C4'-P energy: -24.286 bonds (distance) P-C4' energy: -27.970 flat angles C4'-P-C4' energy: -26.612 flat angles P-C4'-P energy: -16.524 tors. eta vs tors. theta energy: -35.235 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: 5 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -401.830353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.830353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.417043 (E_RNA) where: Base-Base interactions energy: -275.517 where: short stacking energy: -130.726 Base-Backbone interact. energy: -0.014 local terms energy: -126.886208 where: bonds (distance) C4'-P energy: -23.102 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -25.209 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -35.684 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -410.825537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.825537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.027325 (E_RNA) where: Base-Base interactions energy: -279.066 where: short stacking energy: -121.595 Base-Backbone interact. energy: -0.410 local terms energy: -131.551184 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -25.344 flat angles C4'-P-C4' energy: -27.108 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -38.394 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -376.333995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.333995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.663210 (E_RNA) where: Base-Base interactions energy: -266.278 where: short stacking energy: -118.864 Base-Backbone interact. energy: -0.044 local terms energy: -110.341075 where: bonds (distance) C4'-P energy: -17.898 bonds (distance) P-C4' energy: -17.991 flat angles C4'-P-C4' energy: -25.800 flat angles P-C4'-P energy: -14.112 tors. eta vs tors. theta energy: -34.539 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: 1 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -380.711506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.711506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.784391 (E_RNA) where: Base-Base interactions energy: -268.797 where: short stacking energy: -116.843 Base-Backbone interact. energy: -0.020 local terms energy: -111.967326 where: bonds (distance) C4'-P energy: -17.118 bonds (distance) P-C4' energy: -22.187 flat angles C4'-P-C4' energy: -23.197 flat angles P-C4'-P energy: -13.769 tors. eta vs tors. theta energy: -35.696 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: 3 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -351.922731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.922731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.078976 (E_RNA) where: Base-Base interactions energy: -238.865 where: short stacking energy: -93.153 Base-Backbone interact. energy: -0.191 local terms energy: -113.023012 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -18.302 flat angles C4'-P-C4' energy: -25.178 flat angles P-C4'-P energy: -16.711 tors. eta vs tors. theta energy: -31.641 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: 4 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -351.621508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.621508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.820097 (E_RNA) where: Base-Base interactions energy: -242.705 where: short stacking energy: -105.473 Base-Backbone interact. energy: -0.065 local terms energy: -109.050213 where: bonds (distance) C4'-P energy: -16.483 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -27.011 flat angles P-C4'-P energy: -9.937 tors. eta vs tors. theta energy: -33.719 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -344.772756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.772756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.103942 (E_RNA) where: Base-Base interactions energy: -240.516 where: short stacking energy: -109.473 Base-Backbone interact. energy: -0.048 local terms energy: -104.540479 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -18.671 flat angles C4'-P-C4' energy: -24.651 flat angles P-C4'-P energy: -8.836 tors. eta vs tors. theta energy: -26.959 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -332.551527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.551527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.141563 (E_RNA) where: Base-Base interactions energy: -223.079 where: short stacking energy: -96.036 Base-Backbone interact. energy: -1.047 local terms energy: -109.015942 where: bonds (distance) C4'-P energy: -20.167 bonds (distance) P-C4' energy: -17.224 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -15.606 tors. eta vs tors. theta energy: -26.737 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -416.365637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.365637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.431668 (E_RNA) where: Base-Base interactions energy: -288.635 where: short stacking energy: -132.114 Base-Backbone interact. energy: -0.493 local terms energy: -127.303538 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -25.151 flat angles P-C4'-P energy: -16.688 tors. eta vs tors. theta energy: -39.019 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: 6 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -411.611549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.611549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.792856 (E_RNA) where: Base-Base interactions energy: -279.292 where: short stacking energy: -121.874 Base-Backbone interact. energy: -0.550 local terms energy: -131.951163 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -23.676 flat angles C4'-P-C4' energy: -23.586 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -38.316 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: 188 Temperature: 1.000000 Total energy: -398.616472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.616472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.958402 (E_RNA) where: Base-Base interactions energy: -269.604 where: short stacking energy: -122.660 Base-Backbone interact. energy: -0.393 local terms energy: -128.961241 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -28.237 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -36.254 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -390.956325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.956325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.997195 (E_RNA) where: Base-Base interactions energy: -273.460 where: short stacking energy: -114.809 Base-Backbone interact. energy: 3.672 local terms energy: -121.209670 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -21.286 flat angles C4'-P-C4' energy: -24.925 flat angles P-C4'-P energy: -18.370 tors. eta vs tors. theta energy: -34.041 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: 1 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -394.775828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.775828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.896038 (E_RNA) where: Base-Base interactions energy: -266.129 where: short stacking energy: -125.371 Base-Backbone interact. energy: -0.189 local terms energy: -128.577701 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -27.968 flat angles P-C4'-P energy: -18.973 tors. eta vs tors. theta energy: -34.031 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: 8 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -372.535552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.535552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.614879 (E_RNA) where: Base-Base interactions energy: -259.766 where: short stacking energy: -115.932 Base-Backbone interact. energy: -0.129 local terms energy: -112.720041 where: bonds (distance) C4'-P energy: -19.999 bonds (distance) P-C4' energy: -23.035 flat angles C4'-P-C4' energy: -20.544 flat angles P-C4'-P energy: -15.850 tors. eta vs tors. theta energy: -33.291 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: 4 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -358.314049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.314049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.659703 (E_RNA) where: Base-Base interactions energy: -252.271 where: short stacking energy: -101.978 Base-Backbone interact. energy: -0.501 local terms energy: -105.888068 where: bonds (distance) C4'-P energy: -16.755 bonds (distance) P-C4' energy: -20.021 flat angles C4'-P-C4' energy: -23.243 flat angles P-C4'-P energy: -14.492 tors. eta vs tors. theta energy: -31.377 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -352.649785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.649785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.745740 (E_RNA) where: Base-Base interactions energy: -236.866 where: short stacking energy: -109.327 Base-Backbone interact. energy: -0.004 local terms energy: -115.875254 where: bonds (distance) C4'-P energy: -25.818 bonds (distance) P-C4' energy: -21.731 flat angles C4'-P-C4' energy: -22.989 flat angles P-C4'-P energy: -14.700 tors. eta vs tors. theta energy: -30.637 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: 2 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -327.418313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.418313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.772046 (E_RNA) where: Base-Base interactions energy: -222.102 where: short stacking energy: -89.945 Base-Backbone interact. energy: 0.053 local terms energy: -105.722939 where: bonds (distance) C4'-P energy: -18.659 bonds (distance) P-C4' energy: -21.227 flat angles C4'-P-C4' energy: -24.486 flat angles P-C4'-P energy: -16.630 tors. eta vs tors. theta energy: -24.721 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -334.151958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.151958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.474151 (E_RNA) where: Base-Base interactions energy: -226.479 where: short stacking energy: -110.714 Base-Backbone interact. energy: -0.971 local terms energy: -107.024198 where: bonds (distance) C4'-P energy: -16.345 bonds (distance) P-C4' energy: -19.818 flat angles C4'-P-C4' energy: -22.923 flat angles P-C4'-P energy: -16.292 tors. eta vs tors. theta energy: -31.646 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: 189 Temperature: 0.900000 Total energy: -424.296493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.296493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.633791 (E_RNA) where: Base-Base interactions energy: -286.801 where: short stacking energy: -129.800 Base-Backbone interact. energy: -0.304 local terms energy: -137.528991 where: bonds (distance) C4'-P energy: -24.349 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -27.613 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -36.158 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: 7 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -408.189960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.189960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.359152 (E_RNA) where: Base-Base interactions energy: -280.332 where: short stacking energy: -121.173 Base-Backbone interact. energy: 0.112 local terms energy: -128.139809 where: bonds (distance) C4'-P energy: -22.975 bonds (distance) P-C4' energy: -23.273 flat angles C4'-P-C4' energy: -26.106 flat angles P-C4'-P energy: -15.878 tors. eta vs tors. theta energy: -39.909 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: 6 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -376.725508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.725508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.889818 (E_RNA) where: Base-Base interactions energy: -256.290 where: short stacking energy: -117.959 Base-Backbone interact. energy: -0.393 local terms energy: -120.206713 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -21.672 flat angles P-C4'-P energy: -16.833 tors. eta vs tors. theta energy: -32.816 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: 189 Temperature: 1.050000 Total energy: -398.630090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.630090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.786542 (E_RNA) where: Base-Base interactions energy: -274.170 where: short stacking energy: -122.706 Base-Backbone interact. energy: -0.354 local terms energy: -124.263116 where: bonds (distance) C4'-P energy: -18.195 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -19.535 tors. eta vs tors. theta energy: -35.668 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -382.716253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.716253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.172828 (E_RNA) where: Base-Base interactions energy: -264.198 where: short stacking energy: -120.218 Base-Backbone interact. energy: -0.708 local terms energy: -118.267069 where: bonds (distance) C4'-P energy: -24.754 bonds (distance) P-C4' energy: -21.125 flat angles C4'-P-C4' energy: -27.942 flat angles P-C4'-P energy: -9.954 tors. eta vs tors. theta energy: -34.492 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: 6, replica: 4 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -369.290708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.290708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.383787 (E_RNA) where: Base-Base interactions energy: -251.876 where: short stacking energy: -108.623 Base-Backbone interact. energy: -0.032 local terms energy: -117.476375 where: bonds (distance) C4'-P energy: -15.087 bonds (distance) P-C4' energy: -21.129 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -34.068 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: 189 Temperature: 1.200000 Total energy: -353.591888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.591888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.760186 (E_RNA) where: Base-Base interactions energy: -244.805 where: short stacking energy: -103.725 Base-Backbone interact. energy: -0.186 local terms energy: -108.768901 where: bonds (distance) C4'-P energy: -20.729 bonds (distance) P-C4' energy: -22.315 flat angles C4'-P-C4' energy: -16.173 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: -30.682 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -345.481095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.481095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.995368 (E_RNA) where: Base-Base interactions energy: -227.019 where: short stacking energy: -96.002 Base-Backbone interact. energy: -0.191 local terms energy: -118.785347 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -22.981 flat angles C4'-P-C4' energy: -25.498 flat angles P-C4'-P energy: -18.178 tors. eta vs tors. theta energy: -30.476 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -351.861707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.861707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.904631 (E_RNA) where: Base-Base interactions energy: -247.931 where: short stacking energy: -106.592 Base-Backbone interact. energy: 0.203 local terms energy: -104.176142 where: bonds (distance) C4'-P energy: -14.756 bonds (distance) P-C4' energy: -21.879 flat angles C4'-P-C4' energy: -22.110 flat angles P-C4'-P energy: -16.838 tors. eta vs tors. theta energy: -28.594 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: 9 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -338.341624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.341624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.586995 (E_RNA) where: Base-Base interactions energy: -231.674 where: short stacking energy: -102.343 Base-Backbone interact. energy: -0.524 local terms energy: -106.389375 where: bonds (distance) C4'-P energy: -24.374 bonds (distance) P-C4' energy: -20.638 flat angles C4'-P-C4' energy: -19.517 flat angles P-C4'-P energy: -14.246 tors. eta vs tors. theta energy: -27.615 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: 190 Temperature: 0.900000 Total energy: -428.797494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.797494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.988846 (E_RNA) where: Base-Base interactions energy: -292.984 where: short stacking energy: -129.218 Base-Backbone interact. energy: -0.206 local terms energy: -135.798372 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -26.334 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -39.719 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -414.858299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.858299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.304890 (E_RNA) where: Base-Base interactions energy: -281.592 where: short stacking energy: -125.973 Base-Backbone interact. energy: -0.002 local terms energy: -133.710624 where: bonds (distance) C4'-P energy: -26.580 bonds (distance) P-C4' energy: -22.266 flat angles C4'-P-C4' energy: -27.988 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -37.016 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -406.546723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.546723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.827344 (E_RNA) where: Base-Base interactions energy: -287.236 where: short stacking energy: -130.662 Base-Backbone interact. energy: -0.307 local terms energy: -119.284078 where: bonds (distance) C4'-P energy: -16.635 bonds (distance) P-C4' energy: -21.576 flat angles C4'-P-C4' energy: -26.122 flat angles P-C4'-P energy: -15.869 tors. eta vs tors. theta energy: -39.082 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: 6 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -375.195683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.195683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.353785 (E_RNA) where: Base-Base interactions energy: -251.540 where: short stacking energy: -111.237 Base-Backbone interact. energy: -0.577 local terms energy: -123.236136 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -25.259 flat angles P-C4'-P energy: -15.102 tors. eta vs tors. theta energy: -34.834 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: 4 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -373.094778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.094778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.215831 (E_RNA) where: Base-Base interactions energy: -251.813 where: short stacking energy: -111.190 Base-Backbone interact. energy: -0.073 local terms energy: -121.330101 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -20.883 flat angles C4'-P-C4' energy: -26.272 flat angles P-C4'-P energy: -18.042 tors. eta vs tors. theta energy: -31.247 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -353.874627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.874627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.940832 (E_RNA) where: Base-Base interactions energy: -244.900 where: short stacking energy: -104.879 Base-Backbone interact. energy: -0.056 local terms energy: -108.985337 where: bonds (distance) C4'-P energy: -15.926 bonds (distance) P-C4' energy: -23.657 flat angles C4'-P-C4' energy: -23.194 flat angles P-C4'-P energy: -17.203 tors. eta vs tors. theta energy: -29.005 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: 2 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -377.666446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.666446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.881431 (E_RNA) where: Base-Base interactions energy: -252.184 where: short stacking energy: -113.892 Base-Backbone interact. energy: -0.002 local terms energy: -125.694923 where: bonds (distance) C4'-P energy: -21.719 bonds (distance) P-C4' energy: -24.494 flat angles C4'-P-C4' energy: -25.835 flat angles P-C4'-P energy: -18.360 tors. eta vs tors. theta energy: -35.287 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: 8 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -364.014725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.014725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.328522 (E_RNA) where: Base-Base interactions energy: -250.428 where: short stacking energy: -111.318 Base-Backbone interact. energy: 0.023 local terms energy: -113.924120 where: bonds (distance) C4'-P energy: -18.416 bonds (distance) P-C4' energy: -17.236 flat angles C4'-P-C4' energy: -25.524 flat angles P-C4'-P energy: -16.446 tors. eta vs tors. theta energy: -36.302 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: 9 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -352.428330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.428330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.366341 (E_RNA) where: Base-Base interactions energy: -238.474 where: short stacking energy: -98.385 Base-Backbone interact. energy: 1.266 local terms energy: -116.157759 where: bonds (distance) C4'-P energy: -14.523 bonds (distance) P-C4' energy: -25.844 flat angles C4'-P-C4' energy: -26.665 flat angles P-C4'-P energy: -18.756 tors. eta vs tors. theta energy: -30.369 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: 10, replica: 3 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -339.607241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.607241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.971653 (E_RNA) where: Base-Base interactions energy: -227.195 where: short stacking energy: -97.307 Base-Backbone interact. energy: 0.484 local terms energy: -113.260494 where: bonds (distance) C4'-P energy: -21.770 bonds (distance) P-C4' energy: -16.393 flat angles C4'-P-C4' energy: -26.734 flat angles P-C4'-P energy: -17.410 tors. eta vs tors. theta energy: -30.953 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: 191 Temperature: 0.900000 Total energy: -417.424832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.424832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.830103 (E_RNA) where: Base-Base interactions energy: -291.750 where: short stacking energy: -131.407 Base-Backbone interact. energy: -0.009 local terms energy: -126.071090 where: bonds (distance) C4'-P energy: -18.188 bonds (distance) P-C4' energy: -25.390 flat angles C4'-P-C4' energy: -24.335 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -37.135 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -410.549077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.549077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.216481 (E_RNA) where: Base-Base interactions energy: -277.629 where: short stacking energy: -129.623 Base-Backbone interact. energy: -0.281 local terms energy: -133.307112 where: bonds (distance) C4'-P energy: -19.343 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -28.976 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -39.685 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -409.165077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.165077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.272256 (E_RNA) where: Base-Base interactions energy: -279.993 where: short stacking energy: -124.909 Base-Backbone interact. energy: -0.340 local terms energy: -128.939999 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -20.519 flat angles P-C4'-P energy: -18.387 tors. eta vs tors. theta energy: -38.346 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -385.228742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.228742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.433154 (E_RNA) where: Base-Base interactions energy: -253.055 where: short stacking energy: -109.552 Base-Backbone interact. energy: -0.076 local terms energy: -132.302422 where: bonds (distance) C4'-P energy: -20.746 bonds (distance) P-C4' energy: -28.555 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -36.179 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: 6 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -372.727988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.727988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.788367 (E_RNA) where: Base-Base interactions energy: -258.975 where: short stacking energy: -115.702 Base-Backbone interact. energy: -0.508 local terms energy: -113.304962 where: bonds (distance) C4'-P energy: -22.589 bonds (distance) P-C4' energy: -14.982 flat angles C4'-P-C4' energy: -20.837 flat angles P-C4'-P energy: -17.201 tors. eta vs tors. theta energy: -37.696 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -377.989057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.989057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.487599 (E_RNA) where: Base-Base interactions energy: -261.397 where: short stacking energy: -131.449 Base-Backbone interact. energy: -0.440 local terms energy: -116.650218 where: bonds (distance) C4'-P energy: -15.415 bonds (distance) P-C4' energy: -21.937 flat angles C4'-P-C4' energy: -24.415 flat angles P-C4'-P energy: -15.453 tors. eta vs tors. theta energy: -39.431 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -349.342579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.342579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.895224 (E_RNA) where: Base-Base interactions energy: -232.911 where: short stacking energy: -103.761 Base-Backbone interact. energy: -0.589 local terms energy: -116.395291 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -18.291 flat angles C4'-P-C4' energy: -26.392 flat angles P-C4'-P energy: -17.154 tors. eta vs tors. theta energy: -28.610 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -354.913444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.913444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.076323 (E_RNA) where: Base-Base interactions energy: -249.053 where: short stacking energy: -110.932 Base-Backbone interact. energy: -0.794 local terms energy: -105.228644 where: bonds (distance) C4'-P energy: -18.279 bonds (distance) P-C4' energy: -17.864 flat angles C4'-P-C4' energy: -21.545 flat angles P-C4'-P energy: -16.690 tors. eta vs tors. theta energy: -30.851 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -348.550741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.550741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.642615 (E_RNA) where: Base-Base interactions energy: -241.252 where: short stacking energy: -103.255 Base-Backbone interact. energy: 0.137 local terms energy: -107.528216 where: bonds (distance) C4'-P energy: -20.461 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -21.753 flat angles P-C4'-P energy: -14.644 tors. eta vs tors. theta energy: -31.394 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: 3 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -338.996043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.996043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.477726 (E_RNA) where: Base-Base interactions energy: -238.371 where: short stacking energy: -98.329 Base-Backbone interact. energy: -0.028 local terms energy: -101.078146 where: bonds (distance) C4'-P energy: -16.264 bonds (distance) P-C4' energy: -20.607 flat angles C4'-P-C4' energy: -21.886 flat angles P-C4'-P energy: -12.842 tors. eta vs tors. theta energy: -29.479 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: 7 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -414.304282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.304282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.372004 (E_RNA) where: Base-Base interactions energy: -284.636 where: short stacking energy: -127.790 Base-Backbone interact. energy: -0.077 local terms energy: -129.658990 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -24.561 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -33.290 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: 5 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -402.815026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.815026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.998500 (E_RNA) where: Base-Base interactions energy: -272.972 where: short stacking energy: -128.324 Base-Backbone interact. energy: 0.841 local terms energy: -130.867798 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -27.615 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -37.257 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -410.600124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.600124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.232680 (E_RNA) where: Base-Base interactions energy: -275.841 where: short stacking energy: -125.413 Base-Backbone interact. energy: -0.244 local terms energy: -135.147877 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -24.504 flat angles C4'-P-C4' energy: -28.142 flat angles P-C4'-P energy: -17.143 tors. eta vs tors. theta energy: -39.922 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: 4, replica: 10 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -400.637769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.637769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.907884 (E_RNA) where: Base-Base interactions energy: -275.100 where: short stacking energy: -124.790 Base-Backbone interact. energy: -0.087 local terms energy: -125.721295 where: bonds (distance) C4'-P energy: -18.211 bonds (distance) P-C4' energy: -20.877 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -17.591 tors. eta vs tors. theta energy: -40.305 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: 6 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -375.309800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.309800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.749334 (E_RNA) where: Base-Base interactions energy: -253.936 where: short stacking energy: -104.792 Base-Backbone interact. energy: -0.167 local terms energy: -121.646730 where: bonds (distance) C4'-P energy: -23.914 bonds (distance) P-C4' energy: -23.988 flat angles C4'-P-C4' energy: -25.417 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -27.954 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: 2 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -374.065863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.065863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.372687 (E_RNA) where: Base-Base interactions energy: -258.503 where: short stacking energy: -120.150 Base-Backbone interact. energy: -0.181 local terms energy: -115.689495 where: bonds (distance) C4'-P energy: -21.096 bonds (distance) P-C4' energy: -21.918 flat angles C4'-P-C4' energy: -21.220 flat angles P-C4'-P energy: -16.863 tors. eta vs tors. theta energy: -34.592 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: 192 Temperature: 1.200000 Total energy: -364.236625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.236625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.693361 (E_RNA) where: Base-Base interactions energy: -246.854 where: short stacking energy: -112.544 Base-Backbone interact. energy: -0.005 local terms energy: -117.834270 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -21.525 flat angles C4'-P-C4' energy: -22.545 flat angles P-C4'-P energy: -15.147 tors. eta vs tors. theta energy: -34.198 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -347.708811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.708811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.799496 (E_RNA) where: Base-Base interactions energy: -237.858 where: short stacking energy: -96.042 Base-Backbone interact. energy: -0.375 local terms energy: -109.566544 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -18.428 flat angles C4'-P-C4' energy: -22.317 flat angles P-C4'-P energy: -16.703 tors. eta vs tors. theta energy: -28.309 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: 192 Temperature: 1.300000 Total energy: -347.962869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.962869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.166013 (E_RNA) where: Base-Base interactions energy: -238.895 where: short stacking energy: -104.260 Base-Backbone interact. energy: -0.600 local terms energy: -108.670873 where: bonds (distance) C4'-P energy: -21.306 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -23.678 flat angles P-C4'-P energy: -13.475 tors. eta vs tors. theta energy: -30.667 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: 3 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -329.433153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.433153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.806630 (E_RNA) where: Base-Base interactions energy: -221.936 where: short stacking energy: -95.232 Base-Backbone interact. energy: -0.467 local terms energy: -107.402876 where: bonds (distance) C4'-P energy: -20.659 bonds (distance) P-C4' energy: -19.498 flat angles C4'-P-C4' energy: -25.057 flat angles P-C4'-P energy: -16.526 tors. eta vs tors. theta energy: -25.663 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: 193 Temperature: 0.900000 Total energy: -425.191801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.191801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.265247 (E_RNA) where: Base-Base interactions energy: -300.765 where: short stacking energy: -133.987 Base-Backbone interact. energy: -0.278 local terms energy: -124.221915 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -19.195 flat angles C4'-P-C4' energy: -26.514 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -35.276 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -409.914702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.914702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.516587 (E_RNA) where: Base-Base interactions energy: -284.402 where: short stacking energy: -130.599 Base-Backbone interact. energy: -0.570 local terms energy: -125.544202 where: bonds (distance) C4'-P energy: -24.857 bonds (distance) P-C4' energy: -18.171 flat angles C4'-P-C4' energy: -24.011 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -38.749 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -400.035302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.035302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.122281 (E_RNA) where: Base-Base interactions energy: -273.997 where: short stacking energy: -125.777 Base-Backbone interact. energy: -0.002 local terms energy: -126.122945 where: bonds (distance) C4'-P energy: -20.714 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -26.242 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: -38.355 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -399.727649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.727649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.840823 (E_RNA) where: Base-Base interactions energy: -269.226 where: short stacking energy: -115.685 Base-Backbone interact. energy: -0.014 local terms energy: -130.600787 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -25.228 flat angles C4'-P-C4' energy: -22.069 flat angles P-C4'-P energy: -18.412 tors. eta vs tors. theta energy: -37.746 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: 6 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -366.932503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.932503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.057281 (E_RNA) where: Base-Base interactions energy: -251.586 where: short stacking energy: -107.543 Base-Backbone interact. energy: -0.953 local terms energy: -114.518045 where: bonds (distance) C4'-P energy: -23.210 bonds (distance) P-C4' energy: -17.484 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -15.012 tors. eta vs tors. theta energy: -29.473 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: 1 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -377.553231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.553231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.971045 (E_RNA) where: Base-Base interactions energy: -251.603 where: short stacking energy: -107.675 Base-Backbone interact. energy: -1.324 local terms energy: -125.044676 where: bonds (distance) C4'-P energy: -25.578 bonds (distance) P-C4' energy: -27.288 flat angles C4'-P-C4' energy: -20.630 flat angles P-C4'-P energy: -18.689 tors. eta vs tors. theta energy: -32.859 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -345.823038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.823038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.488276 (E_RNA) where: Base-Base interactions energy: -235.040 where: short stacking energy: -107.899 Base-Backbone interact. energy: -1.047 local terms energy: -110.400458 where: bonds (distance) C4'-P energy: -19.957 bonds (distance) P-C4' energy: -20.568 flat angles C4'-P-C4' energy: -25.806 flat angles P-C4'-P energy: -17.298 tors. eta vs tors. theta energy: -26.773 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: 8, replica: 9 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -355.061722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.061722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.312128 (E_RNA) where: Base-Base interactions energy: -237.018 where: short stacking energy: -102.945 Base-Backbone interact. energy: -0.037 local terms energy: -118.256857 where: bonds (distance) C4'-P energy: -18.503 bonds (distance) P-C4' energy: -26.561 flat angles C4'-P-C4' energy: -22.847 flat angles P-C4'-P energy: -17.651 tors. eta vs tors. theta energy: -32.696 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -344.742691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.742691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.485135 (E_RNA) where: Base-Base interactions energy: -239.095 where: short stacking energy: -106.252 Base-Backbone interact. energy: -0.033 local terms energy: -106.357070 where: bonds (distance) C4'-P energy: -17.097 bonds (distance) P-C4' energy: -20.263 flat angles C4'-P-C4' energy: -19.840 flat angles P-C4'-P energy: -18.704 tors. eta vs tors. theta energy: -30.453 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -336.563383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.563383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.159123 (E_RNA) where: Base-Base interactions energy: -228.402 where: short stacking energy: -96.052 Base-Backbone interact. energy: -0.147 local terms energy: -108.610326 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -20.880 flat angles C4'-P-C4' energy: -20.252 flat angles P-C4'-P energy: -19.212 tors. eta vs tors. theta energy: -24.188 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -422.616787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.616787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.754173 (E_RNA) where: Base-Base interactions energy: -287.088 where: short stacking energy: -127.006 Base-Backbone interact. energy: -0.570 local terms energy: -135.095975 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -25.092 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -38.661 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: 4 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -415.065893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.065893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.445759 (E_RNA) where: Base-Base interactions energy: -283.366 where: short stacking energy: -127.309 Base-Backbone interact. energy: -0.141 local terms energy: -131.939203 where: bonds (distance) C4'-P energy: -19.318 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -25.643 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -38.025 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -405.520196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.520196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.798217 (E_RNA) where: Base-Base interactions energy: -271.573 where: short stacking energy: -122.117 Base-Backbone interact. energy: -0.714 local terms energy: -133.511406 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -26.032 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: -39.672 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -396.847841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.847841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.889466 (E_RNA) where: Base-Base interactions energy: -274.011 where: short stacking energy: -125.415 Base-Backbone interact. energy: 0.487 local terms energy: -123.365433 where: bonds (distance) C4'-P energy: -18.590 bonds (distance) P-C4' energy: -20.861 flat angles C4'-P-C4' energy: -28.824 flat angles P-C4'-P energy: -20.033 tors. eta vs tors. theta energy: -35.058 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: 1 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -397.730272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.730272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.112362 (E_RNA) where: Base-Base interactions energy: -265.397 where: short stacking energy: -128.408 Base-Backbone interact. energy: -0.003 local terms energy: -132.711839 where: bonds (distance) C4'-P energy: -20.664 bonds (distance) P-C4' energy: -26.236 flat angles C4'-P-C4' energy: -28.906 flat angles P-C4'-P energy: -19.209 tors. eta vs tors. theta energy: -37.697 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -362.289262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.289262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.372611 (E_RNA) where: Base-Base interactions energy: -238.098 where: short stacking energy: -100.420 Base-Backbone interact. energy: -0.053 local terms energy: -124.221980 where: bonds (distance) C4'-P energy: -24.030 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -28.404 flat angles P-C4'-P energy: -14.739 tors. eta vs tors. theta energy: -29.547 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -371.092386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.092386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.330997 (E_RNA) where: Base-Base interactions energy: -254.779 where: short stacking energy: -111.669 Base-Backbone interact. energy: -0.638 local terms energy: -115.914151 where: bonds (distance) C4'-P energy: -16.858 bonds (distance) P-C4' energy: -17.208 flat angles C4'-P-C4' energy: -23.975 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -35.216 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: 194 Temperature: 1.250000 Total energy: -339.606408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.606408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.802010 (E_RNA) where: Base-Base interactions energy: -233.609 where: short stacking energy: -104.366 Base-Backbone interact. energy: -0.657 local terms energy: -105.535802 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -27.551 flat angles P-C4'-P energy: -12.067 tors. eta vs tors. theta energy: -29.372 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: 9, replica: 3 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -354.635386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.635386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.725807 (E_RNA) where: Base-Base interactions energy: -243.703 where: short stacking energy: -112.252 Base-Backbone interact. energy: -0.120 local terms energy: -110.902612 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -17.110 flat angles C4'-P-C4' energy: -24.516 flat angles P-C4'-P energy: -15.123 tors. eta vs tors. theta energy: -32.788 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -336.464444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.464444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.926464 (E_RNA) where: Base-Base interactions energy: -226.970 where: short stacking energy: -100.459 Base-Backbone interact. energy: 1.823 local terms energy: -111.779251 where: bonds (distance) C4'-P energy: -20.042 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -18.957 flat angles P-C4'-P energy: -17.387 tors. eta vs tors. theta energy: -29.463 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: 7 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -418.557716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.557716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.638334 (E_RNA) where: Base-Base interactions energy: -286.989 where: short stacking energy: -127.774 Base-Backbone interact. energy: 0.634 local terms energy: -132.283485 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -23.583 flat angles C4'-P-C4' energy: -26.981 flat angles P-C4'-P energy: -19.111 tors. eta vs tors. theta energy: -37.185 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: 4 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -402.178184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.178184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.450081 (E_RNA) where: Base-Base interactions energy: -276.855 where: short stacking energy: -129.255 Base-Backbone interact. energy: -0.182 local terms energy: -125.413267 where: bonds (distance) C4'-P energy: -18.444 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -16.473 tors. eta vs tors. theta energy: -35.891 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: 10 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -406.380905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.380905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.533464 (E_RNA) where: Base-Base interactions energy: -277.977 where: short stacking energy: -120.842 Base-Backbone interact. energy: -0.189 local terms energy: -128.367120 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -22.042 flat angles C4'-P-C4' energy: -26.483 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -36.759 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: 5 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -400.404173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.404173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.597541 (E_RNA) where: Base-Base interactions energy: -272.629 where: short stacking energy: -123.530 Base-Backbone interact. energy: -1.334 local terms energy: -126.635421 where: bonds (distance) C4'-P energy: -23.947 bonds (distance) P-C4' energy: -22.400 flat angles C4'-P-C4' energy: -25.019 flat angles P-C4'-P energy: -16.890 tors. eta vs tors. theta energy: -38.378 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: 1 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -384.788625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.788625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.815062 (E_RNA) where: Base-Base interactions energy: -260.612 where: short stacking energy: -120.763 Base-Backbone interact. energy: -0.041 local terms energy: -124.161938 where: bonds (distance) C4'-P energy: -22.614 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -25.174 flat angles P-C4'-P energy: -16.604 tors. eta vs tors. theta energy: -33.280 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: 6 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -381.529313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.529313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.688361 (E_RNA) where: Base-Base interactions energy: -262.140 where: short stacking energy: -125.217 Base-Backbone interact. energy: -1.596 local terms energy: -117.952820 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -25.885 flat angles P-C4'-P energy: -8.816 tors. eta vs tors. theta energy: -38.488 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: 9 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -356.859805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.859805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.651470 (E_RNA) where: Base-Base interactions energy: -251.701 where: short stacking energy: -106.808 Base-Backbone interact. energy: -1.237 local terms energy: -104.713690 where: bonds (distance) C4'-P energy: -15.290 bonds (distance) P-C4' energy: -21.513 flat angles C4'-P-C4' energy: -24.845 flat angles P-C4'-P energy: -13.033 tors. eta vs tors. theta energy: -30.032 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -373.692913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.692913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.917101 (E_RNA) where: Base-Base interactions energy: -260.111 where: short stacking energy: -117.796 Base-Backbone interact. energy: -0.053 local terms energy: -113.753232 where: bonds (distance) C4'-P energy: -17.889 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -25.898 flat angles P-C4'-P energy: -14.728 tors. eta vs tors. theta energy: -32.221 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: 9, replica: 2 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -350.221584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.221584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.462537 (E_RNA) where: Base-Base interactions energy: -247.503 where: short stacking energy: -105.853 Base-Backbone interact. energy: -0.036 local terms energy: -102.924016 where: bonds (distance) C4'-P energy: -19.338 bonds (distance) P-C4' energy: -12.446 flat angles C4'-P-C4' energy: -26.830 flat angles P-C4'-P energy: -14.816 tors. eta vs tors. theta energy: -29.495 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: 8 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -332.570451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.570451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.853550 (E_RNA) where: Base-Base interactions energy: -222.119 where: short stacking energy: -90.609 Base-Backbone interact. energy: -1.681 local terms energy: -109.053375 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -23.546 flat angles C4'-P-C4' energy: -22.098 flat angles P-C4'-P energy: -14.986 tors. eta vs tors. theta energy: -23.187 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -413.278705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.278705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.365383 (E_RNA) where: Base-Base interactions energy: -284.701 where: short stacking energy: -132.961 Base-Backbone interact. energy: 0.494 local terms energy: -129.158498 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -22.625 flat angles C4'-P-C4' energy: -26.388 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -37.673 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: 4 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -416.545751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.545751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.696334 (E_RNA) where: Base-Base interactions energy: -283.377 where: short stacking energy: -130.672 Base-Backbone interact. energy: -0.148 local terms energy: -133.170921 where: bonds (distance) C4'-P energy: -26.472 bonds (distance) P-C4' energy: -21.002 flat angles C4'-P-C4' energy: -22.452 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -40.464 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: 5 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -404.173268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.173268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.289583 (E_RNA) where: Base-Base interactions energy: -276.316 where: short stacking energy: -121.906 Base-Backbone interact. energy: -0.670 local terms energy: -127.303690 where: bonds (distance) C4'-P energy: -23.338 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -26.768 flat angles P-C4'-P energy: -14.579 tors. eta vs tors. theta energy: -38.866 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -399.201545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.201545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.501436 (E_RNA) where: Base-Base interactions energy: -274.071 where: short stacking energy: -120.134 Base-Backbone interact. energy: -0.007 local terms energy: -125.423019 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -24.294 flat angles C4'-P-C4' energy: -23.798 flat angles P-C4'-P energy: -16.923 tors. eta vs tors. theta energy: -37.738 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -384.287606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.287606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.521024 (E_RNA) where: Base-Base interactions energy: -267.522 where: short stacking energy: -119.220 Base-Backbone interact. energy: -0.092 local terms energy: -116.906869 where: bonds (distance) C4'-P energy: -17.332 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -24.900 flat angles P-C4'-P energy: -17.499 tors. eta vs tors. theta energy: -33.128 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: 6 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -369.266269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.266269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.398883 (E_RNA) where: Base-Base interactions energy: -256.884 where: short stacking energy: -108.142 Base-Backbone interact. energy: -0.048 local terms energy: -112.467071 where: bonds (distance) C4'-P energy: -17.591 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -22.910 flat angles P-C4'-P energy: -18.003 tors. eta vs tors. theta energy: -31.575 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -355.982598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.982598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.467493 (E_RNA) where: Base-Base interactions energy: -242.051 where: short stacking energy: -106.337 Base-Backbone interact. energy: 0.358 local terms energy: -114.774323 where: bonds (distance) C4'-P energy: -18.807 bonds (distance) P-C4' energy: -23.510 flat angles C4'-P-C4' energy: -22.416 flat angles P-C4'-P energy: -16.308 tors. eta vs tors. theta energy: -33.734 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -351.584285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.584285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.606176 (E_RNA) where: Base-Base interactions energy: -248.335 where: short stacking energy: -107.668 Base-Backbone interact. energy: -0.111 local terms energy: -103.159588 where: bonds (distance) C4'-P energy: -16.554 bonds (distance) P-C4' energy: -16.313 flat angles C4'-P-C4' energy: -23.755 flat angles P-C4'-P energy: -15.441 tors. eta vs tors. theta energy: -31.096 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: 2 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -346.314930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.314930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.385715 (E_RNA) where: Base-Base interactions energy: -241.146 where: short stacking energy: -106.136 Base-Backbone interact. energy: -0.014 local terms energy: -105.225461 where: bonds (distance) C4'-P energy: -18.985 bonds (distance) P-C4' energy: -21.684 flat angles C4'-P-C4' energy: -17.027 flat angles P-C4'-P energy: -15.152 tors. eta vs tors. theta energy: -32.377 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: 10, replica: 8 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -344.748292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.748292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.045106 (E_RNA) where: Base-Base interactions energy: -233.974 where: short stacking energy: -103.603 Base-Backbone interact. energy: -0.079 local terms energy: -110.991950 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -17.853 flat angles C4'-P-C4' energy: -26.162 flat angles P-C4'-P energy: -15.191 tors. eta vs tors. theta energy: -28.024 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: 7 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -408.951253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.951253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.330090 (E_RNA) where: Base-Base interactions energy: -276.109 where: short stacking energy: -128.722 Base-Backbone interact. energy: -0.001 local terms energy: -133.219921 where: bonds (distance) C4'-P energy: -25.015 bonds (distance) P-C4' energy: -18.955 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -36.768 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -403.876822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.876822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.041483 (E_RNA) where: Base-Base interactions energy: -280.125 where: short stacking energy: -128.984 Base-Backbone interact. energy: -0.004 local terms energy: -123.912220 where: bonds (distance) C4'-P energy: -21.380 bonds (distance) P-C4' energy: -29.103 flat angles C4'-P-C4' energy: -22.205 flat angles P-C4'-P energy: -14.028 tors. eta vs tors. theta energy: -37.197 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: 5 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -391.482463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.482463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.612867 (E_RNA) where: Base-Base interactions energy: -261.778 where: short stacking energy: -114.421 Base-Backbone interact. energy: -0.420 local terms energy: -129.415101 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -23.468 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -35.892 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: 197 Temperature: 1.050000 Total energy: -398.060695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.060695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.464294 (E_RNA) where: Base-Base interactions energy: -266.388 where: short stacking energy: -117.174 Base-Backbone interact. energy: -0.004 local terms energy: -132.072576 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -22.733 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: -37.841 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -382.365500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.365500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.425964 (E_RNA) where: Base-Base interactions energy: -267.595 where: short stacking energy: -115.625 Base-Backbone interact. energy: -0.615 local terms energy: -114.215487 where: bonds (distance) C4'-P energy: -13.443 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -23.656 flat angles P-C4'-P energy: -18.087 tors. eta vs tors. theta energy: -36.049 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -373.856399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.856399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.981466 (E_RNA) where: Base-Base interactions energy: -265.016 where: short stacking energy: -115.275 Base-Backbone interact. energy: -0.184 local terms energy: -108.781364 where: bonds (distance) C4'-P energy: -17.020 bonds (distance) P-C4' energy: -18.350 flat angles C4'-P-C4' energy: -21.393 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -33.415 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -367.132527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.132527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.493108 (E_RNA) where: Base-Base interactions energy: -254.142 where: short stacking energy: -118.190 Base-Backbone interact. energy: -0.101 local terms energy: -113.250315 where: bonds (distance) C4'-P energy: -19.077 bonds (distance) P-C4' energy: -22.410 flat angles C4'-P-C4' energy: -21.418 flat angles P-C4'-P energy: -16.317 tors. eta vs tors. theta energy: -34.029 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -352.959233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.959233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.180233 (E_RNA) where: Base-Base interactions energy: -233.379 where: short stacking energy: -99.751 Base-Backbone interact. energy: -0.045 local terms energy: -119.755936 where: bonds (distance) C4'-P energy: -23.678 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -21.490 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -26.601 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -350.133848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.133848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.303583 (E_RNA) where: Base-Base interactions energy: -237.184 where: short stacking energy: -113.425 Base-Backbone interact. energy: -0.124 local terms energy: -112.995649 where: bonds (distance) C4'-P energy: -15.328 bonds (distance) P-C4' energy: -23.921 flat angles C4'-P-C4' energy: -20.307 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -34.141 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: 8 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -331.177803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.177803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.447365 (E_RNA) where: Base-Base interactions energy: -226.783 where: short stacking energy: -94.735 Base-Backbone interact. energy: -0.865 local terms energy: -103.800148 where: bonds (distance) C4'-P energy: -10.963 bonds (distance) P-C4' energy: -23.764 flat angles C4'-P-C4' energy: -26.785 flat angles P-C4'-P energy: -17.139 tors. eta vs tors. theta energy: -25.149 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -414.906798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.906798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.939594 (E_RNA) where: Base-Base interactions energy: -280.647 where: short stacking energy: -118.476 Base-Backbone interact. energy: -0.986 local terms energy: -133.306476 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -25.450 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -37.413 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: 7 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -410.672570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.672570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.353616 (E_RNA) where: Base-Base interactions energy: -275.851 where: short stacking energy: -127.026 Base-Backbone interact. energy: -0.216 local terms energy: -135.287002 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -21.317 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -39.183 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: 3, replica: 10 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -409.425670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.425670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.514622 (E_RNA) where: Base-Base interactions energy: -283.712 where: short stacking energy: -117.920 Base-Backbone interact. energy: 0.425 local terms energy: -126.227662 where: bonds (distance) C4'-P energy: -18.245 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -27.584 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: -38.091 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: 5 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -397.296868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.296868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.723079 (E_RNA) where: Base-Base interactions energy: -279.594 where: short stacking energy: -136.229 Base-Backbone interact. energy: -0.083 local terms energy: -118.046257 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -18.913 flat angles C4'-P-C4' energy: -24.990 flat angles P-C4'-P energy: -16.496 tors. eta vs tors. theta energy: -36.223 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: 5, replica: 6 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -372.605745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.605745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.494585 (E_RNA) where: Base-Base interactions energy: -259.194 where: short stacking energy: -120.061 Base-Backbone interact. energy: 0.035 local terms energy: -114.335139 where: bonds (distance) C4'-P energy: -23.930 bonds (distance) P-C4' energy: -17.640 flat angles C4'-P-C4' energy: -25.688 flat angles P-C4'-P energy: -17.004 tors. eta vs tors. theta energy: -30.072 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -383.881923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.881923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.178117 (E_RNA) where: Base-Base interactions energy: -256.068 where: short stacking energy: -119.936 Base-Backbone interact. energy: -0.601 local terms energy: -127.509014 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -20.649 flat angles C4'-P-C4' energy: -27.941 flat angles P-C4'-P energy: -17.573 tors. eta vs tors. theta energy: -38.729 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: 198 Temperature: 1.200000 Total energy: -353.218844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.218844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.380749 (E_RNA) where: Base-Base interactions energy: -239.850 where: short stacking energy: -101.783 Base-Backbone interact. energy: -0.053 local terms energy: -113.477684 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -22.428 flat angles P-C4'-P energy: -13.308 tors. eta vs tors. theta energy: -29.481 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -361.765861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.765861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.276477 (E_RNA) where: Base-Base interactions energy: -246.914 where: short stacking energy: -109.475 Base-Backbone interact. energy: -0.035 local terms energy: -115.327214 where: bonds (distance) C4'-P energy: -18.961 bonds (distance) P-C4' energy: -23.825 flat angles C4'-P-C4' energy: -21.461 flat angles P-C4'-P energy: -16.664 tors. eta vs tors. theta energy: -34.417 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -333.546050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.546050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.027228 (E_RNA) where: Base-Base interactions energy: -240.468 where: short stacking energy: -108.229 Base-Backbone interact. energy: -0.136 local terms energy: -93.423064 where: bonds (distance) C4'-P energy: -8.585 bonds (distance) P-C4' energy: -20.782 flat angles C4'-P-C4' energy: -25.250 flat angles P-C4'-P energy: -1.266 tors. eta vs tors. theta energy: -37.540 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -338.139261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.139261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.678580 (E_RNA) where: Base-Base interactions energy: -235.761 where: short stacking energy: -104.349 Base-Backbone interact. energy: -0.054 local terms energy: -102.863415 where: bonds (distance) C4'-P energy: -14.202 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -22.085 flat angles P-C4'-P energy: -13.941 tors. eta vs tors. theta energy: -28.692 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: 4 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -417.131653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.131653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.279379 (E_RNA) where: Base-Base interactions energy: -287.775 where: short stacking energy: -133.436 Base-Backbone interact. energy: -0.000 local terms energy: -129.503994 where: bonds (distance) C4'-P energy: -23.993 bonds (distance) P-C4' energy: -20.206 flat angles C4'-P-C4' energy: -24.798 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: -39.695 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: 7 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -418.482659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.482659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.701386 (E_RNA) where: Base-Base interactions energy: -289.277 where: short stacking energy: -131.976 Base-Backbone interact. energy: -0.280 local terms energy: -129.144399 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -25.171 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -17.634 tors. eta vs tors. theta energy: -34.616 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -414.057800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.057800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.173440 (E_RNA) where: Base-Base interactions energy: -285.507 where: short stacking energy: -131.149 Base-Backbone interact. energy: -0.000 local terms energy: -128.666201 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -23.926 flat angles C4'-P-C4' energy: -22.349 flat angles P-C4'-P energy: -16.622 tors. eta vs tors. theta energy: -38.417 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: 6 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -384.588711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.588711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.698636 (E_RNA) where: Base-Base interactions energy: -262.027 where: short stacking energy: -115.765 Base-Backbone interact. energy: -0.379 local terms energy: -122.292872 where: bonds (distance) C4'-P energy: -21.545 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -26.872 flat angles P-C4'-P energy: -17.147 tors. eta vs tors. theta energy: -30.623 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: 5 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -384.692270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.692270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.968711 (E_RNA) where: Base-Base interactions energy: -267.876 where: short stacking energy: -120.789 Base-Backbone interact. energy: -0.312 local terms energy: -116.780700 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -19.785 flat angles C4'-P-C4' energy: -26.325 flat angles P-C4'-P energy: -14.170 tors. eta vs tors. theta energy: -35.596 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: 1 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -374.877858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.877858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.180799 (E_RNA) where: Base-Base interactions energy: -259.983 where: short stacking energy: -111.580 Base-Backbone interact. energy: -0.783 local terms energy: -114.414842 where: bonds (distance) C4'-P energy: -16.893 bonds (distance) P-C4' energy: -23.568 flat angles C4'-P-C4' energy: -24.753 flat angles P-C4'-P energy: -16.147 tors. eta vs tors. theta energy: -33.055 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: 3 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -362.999470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.999470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.541383 (E_RNA) where: Base-Base interactions energy: -244.949 where: short stacking energy: -103.185 Base-Backbone interact. energy: -0.157 local terms energy: -118.435159 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -17.167 flat angles C4'-P-C4' energy: -20.677 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -32.469 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -360.128518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.128518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.407268 (E_RNA) where: Base-Base interactions energy: -243.552 where: short stacking energy: -111.883 Base-Backbone interact. energy: -1.004 local terms energy: -115.850749 where: bonds (distance) C4'-P energy: -24.642 bonds (distance) P-C4' energy: -21.592 flat angles C4'-P-C4' energy: -22.099 flat angles P-C4'-P energy: -14.204 tors. eta vs tors. theta energy: -33.314 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -373.591689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.591689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.855215 (E_RNA) where: Base-Base interactions energy: -259.739 where: short stacking energy: -113.674 Base-Backbone interact. energy: -0.440 local terms energy: -113.676614 where: bonds (distance) C4'-P energy: -17.662 bonds (distance) P-C4' energy: -17.510 flat angles C4'-P-C4' energy: -26.243 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -31.271 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -333.322871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.322871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.664755 (E_RNA) where: Base-Base interactions energy: -228.298 where: short stacking energy: -103.300 Base-Backbone interact. energy: -0.149 local terms energy: -105.217672 where: bonds (distance) C4'-P energy: -15.790 bonds (distance) P-C4' energy: -24.040 flat angles C4'-P-C4' energy: -21.544 flat angles P-C4'-P energy: -15.281 tors. eta vs tors. theta energy: -28.564 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: 7 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -423.672917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.672917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.783627 (E_RNA) where: Base-Base interactions energy: -282.915 where: short stacking energy: -119.872 Base-Backbone interact. energy: -0.651 local terms energy: -140.218229 where: bonds (distance) C4'-P energy: -23.309 bonds (distance) P-C4' energy: -27.225 flat angles C4'-P-C4' energy: -26.347 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -39.698 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: 4 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -411.894272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.894272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.135713 (E_RNA) where: Base-Base interactions energy: -282.951 where: short stacking energy: -129.594 Base-Backbone interact. energy: -0.002 local terms energy: -129.183595 where: bonds (distance) C4'-P energy: -20.413 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -26.272 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -40.124 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -390.832029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.832029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.070342 (E_RNA) where: Base-Base interactions energy: -265.509 where: short stacking energy: -121.935 Base-Backbone interact. energy: -0.177 local terms energy: -125.383487 where: bonds (distance) C4'-P energy: -25.168 bonds (distance) P-C4' energy: -22.739 flat angles C4'-P-C4' energy: -23.378 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -33.411 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -400.772810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.772810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.513836 (E_RNA) where: Base-Base interactions energy: -270.999 where: short stacking energy: -125.610 Base-Backbone interact. energy: -0.912 local terms energy: -129.603269 where: bonds (distance) C4'-P energy: -20.812 bonds (distance) P-C4' energy: -27.288 flat angles C4'-P-C4' energy: -25.717 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -36.619 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -370.327701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.327701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.394526 (E_RNA) where: Base-Base interactions energy: -253.248 where: short stacking energy: -118.282 Base-Backbone interact. energy: -0.004 local terms energy: -117.142081 where: bonds (distance) C4'-P energy: -20.901 bonds (distance) P-C4' energy: -19.023 flat angles C4'-P-C4' energy: -25.375 flat angles P-C4'-P energy: -16.988 tors. eta vs tors. theta energy: -34.856 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: 200 Temperature: 1.150000 Total energy: -378.995862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.995862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.188124 (E_RNA) where: Base-Base interactions energy: -257.343 where: short stacking energy: -112.428 Base-Backbone interact. energy: -0.186 local terms energy: -121.659466 where: bonds (distance) C4'-P energy: -21.723 bonds (distance) P-C4' energy: -19.395 flat angles C4'-P-C4' energy: -25.567 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -34.018 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: 8 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -367.763248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.763248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.824681 (E_RNA) where: Base-Base interactions energy: -273.389 where: short stacking energy: -104.936 Base-Backbone interact. energy: -0.734 local terms energy: -93.701666 where: bonds (distance) C4'-P energy: -16.178 bonds (distance) P-C4' energy: -22.266 flat angles C4'-P-C4' energy: -16.368 flat angles P-C4'-P energy: -13.704 tors. eta vs tors. theta energy: -25.185 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: 8, replica: 3 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -360.883658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.883658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.299957 (E_RNA) where: Base-Base interactions energy: -251.594 where: short stacking energy: -103.569 Base-Backbone interact. energy: -0.233 local terms energy: -109.473746 where: bonds (distance) C4'-P energy: -18.323 bonds (distance) P-C4' energy: -21.492 flat angles C4'-P-C4' energy: -25.929 flat angles P-C4'-P energy: -12.684 tors. eta vs tors. theta energy: -31.046 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: 9, replica: 9 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -363.110234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.110234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.164966 (E_RNA) where: Base-Base interactions energy: -250.403 where: short stacking energy: -103.438 Base-Backbone interact. energy: -0.338 local terms energy: -112.424127 where: bonds (distance) C4'-P energy: -15.463 bonds (distance) P-C4' energy: -21.906 flat angles C4'-P-C4' energy: -23.639 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -32.730 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: 2 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -324.819622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.819622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.165887 (E_RNA) where: Base-Base interactions energy: -224.082 where: short stacking energy: -105.025 Base-Backbone interact. energy: -0.170 local terms energy: -100.913956 where: bonds (distance) C4'-P energy: -23.562 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -15.755 flat angles P-C4'-P energy: -9.453 tors. eta vs tors. theta energy: -31.764 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -419.354124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.354124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.443432 (E_RNA) where: Base-Base interactions energy: -290.587 where: short stacking energy: -130.911 Base-Backbone interact. energy: -0.510 local terms energy: -128.346486 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -21.568 flat angles C4'-P-C4' energy: -25.863 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -39.142 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -396.963924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.963924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.276229 (E_RNA) where: Base-Base interactions energy: -279.475 where: short stacking energy: -117.014 Base-Backbone interact. energy: -0.088 local terms energy: -117.713119 where: bonds (distance) C4'-P energy: -20.195 bonds (distance) P-C4' energy: -20.335 flat angles C4'-P-C4' energy: -26.543 flat angles P-C4'-P energy: -12.900 tors. eta vs tors. theta energy: -37.741 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -406.425675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.425675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.789501 (E_RNA) where: Base-Base interactions energy: -281.924 where: short stacking energy: -127.967 Base-Backbone interact. energy: -0.335 local terms energy: -124.530361 where: bonds (distance) C4'-P energy: -21.972 bonds (distance) P-C4' energy: -22.680 flat angles C4'-P-C4' energy: -23.412 flat angles P-C4'-P energy: -18.615 tors. eta vs tors. theta energy: -37.852 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -385.489543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.489543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.533395 (E_RNA) where: Base-Base interactions energy: -254.813 where: short stacking energy: -113.394 Base-Backbone interact. energy: -0.158 local terms energy: -130.562733 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -20.313 flat angles C4'-P-C4' energy: -29.660 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -35.676 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: 5, replica: 1 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -361.347101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.347101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.905594 (E_RNA) where: Base-Base interactions energy: -250.184 where: short stacking energy: -111.875 Base-Backbone interact. energy: 0.819 local terms energy: -112.540420 where: bonds (distance) C4'-P energy: -15.997 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -25.599 flat angles P-C4'-P energy: -16.993 tors. eta vs tors. theta energy: -30.099 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -377.996676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.996676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.362323 (E_RNA) where: Base-Base interactions energy: -269.757 where: short stacking energy: -113.836 Base-Backbone interact. energy: -0.031 local terms energy: -108.573774 where: bonds (distance) C4'-P energy: -18.191 bonds (distance) P-C4' energy: -13.521 flat angles C4'-P-C4' energy: -25.122 flat angles P-C4'-P energy: -15.559 tors. eta vs tors. theta energy: -36.180 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -372.511771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.511771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.849587 (E_RNA) where: Base-Base interactions energy: -252.731 where: short stacking energy: -116.328 Base-Backbone interact. energy: -0.016 local terms energy: -120.102035 where: bonds (distance) C4'-P energy: -22.503 bonds (distance) P-C4' energy: -21.428 flat angles C4'-P-C4' energy: -25.066 flat angles P-C4'-P energy: -17.294 tors. eta vs tors. theta energy: -33.812 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -336.189884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.189884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.482452 (E_RNA) where: Base-Base interactions energy: -229.761 where: short stacking energy: -99.292 Base-Backbone interact. energy: -0.243 local terms energy: -106.477922 where: bonds (distance) C4'-P energy: -18.741 bonds (distance) P-C4' energy: -26.697 flat angles C4'-P-C4' energy: -20.587 flat angles P-C4'-P energy: -13.604 tors. eta vs tors. theta energy: -26.848 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -346.806101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.806101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.990723 (E_RNA) where: Base-Base interactions energy: -232.867 where: short stacking energy: -102.117 Base-Backbone interact. energy: -0.278 local terms energy: -113.845903 where: bonds (distance) C4'-P energy: -15.422 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -24.422 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -27.136 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: 2 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -323.413080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.413080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.931848 (E_RNA) where: Base-Base interactions energy: -220.216 where: short stacking energy: -91.350 Base-Backbone interact. energy: -0.676 local terms energy: -103.039905 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -22.015 flat angles C4'-P-C4' energy: -20.985 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -20.678 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: 1, replica: 6 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -414.911290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.911290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.083130 (E_RNA) where: Base-Base interactions energy: -278.059 where: short stacking energy: -127.685 Base-Backbone interact. energy: -0.284 local terms energy: -136.740602 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -27.698 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -38.936 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -417.032826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.032826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.459497 (E_RNA) where: Base-Base interactions energy: -277.268 where: short stacking energy: -131.752 Base-Backbone interact. energy: -0.278 local terms energy: -139.913876 where: bonds (distance) C4'-P energy: -26.961 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -27.252 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -39.601 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -400.731238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.731238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.887617 (E_RNA) where: Base-Base interactions energy: -276.137 where: short stacking energy: -126.819 Base-Backbone interact. energy: -0.280 local terms energy: -124.470995 where: bonds (distance) C4'-P energy: -19.732 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -25.036 flat angles P-C4'-P energy: -18.510 tors. eta vs tors. theta energy: -37.173 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: 4 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -399.814964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.814964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.033297 (E_RNA) where: Base-Base interactions energy: -273.588 where: short stacking energy: -121.273 Base-Backbone interact. energy: -0.043 local terms energy: -126.402278 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -25.701 flat angles P-C4'-P energy: -15.959 tors. eta vs tors. theta energy: -37.268 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: 8 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -385.577048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.577048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.029407 (E_RNA) where: Base-Base interactions energy: -268.228 where: short stacking energy: -123.131 Base-Backbone interact. energy: -0.017 local terms energy: -117.784928 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -20.252 flat angles P-C4'-P energy: -17.695 tors. eta vs tors. theta energy: -36.149 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: 1 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -362.480920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.480920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.715855 (E_RNA) where: Base-Base interactions energy: -247.422 where: short stacking energy: -104.492 Base-Backbone interact. energy: -0.341 local terms energy: -114.952970 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -22.449 flat angles C4'-P-C4' energy: -21.254 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -29.430 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -351.730481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.730481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.963353 (E_RNA) where: Base-Base interactions energy: -245.170 where: short stacking energy: -109.079 Base-Backbone interact. energy: -1.265 local terms energy: -105.528702 where: bonds (distance) C4'-P energy: -23.363 bonds (distance) P-C4' energy: -13.282 flat angles C4'-P-C4' energy: -23.714 flat angles P-C4'-P energy: -13.802 tors. eta vs tors. theta energy: -31.367 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -333.549186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.549186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.693563 (E_RNA) where: Base-Base interactions energy: -236.002 where: short stacking energy: -101.854 Base-Backbone interact. energy: -0.208 local terms energy: -97.484189 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -13.959 flat angles C4'-P-C4' energy: -17.574 flat angles P-C4'-P energy: -14.495 tors. eta vs tors. theta energy: -27.622 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: 3 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -362.914458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.914458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.084079 (E_RNA) where: Base-Base interactions energy: -252.389 where: short stacking energy: -113.008 Base-Backbone interact. energy: -0.002 local terms energy: -110.693432 where: bonds (distance) C4'-P energy: -15.626 bonds (distance) P-C4' energy: -21.218 flat angles C4'-P-C4' energy: -24.277 flat angles P-C4'-P energy: -15.741 tors. eta vs tors. theta energy: -33.831 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: 202 Temperature: 1.350000 Total energy: -318.320822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.320822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.636980 (E_RNA) where: Base-Base interactions energy: -218.481 where: short stacking energy: -91.152 Base-Backbone interact. energy: -0.501 local terms energy: -99.655059 where: bonds (distance) C4'-P energy: -13.976 bonds (distance) P-C4' energy: -15.601 flat angles C4'-P-C4' energy: -22.078 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -25.855 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: 6 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -415.072489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.072489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.473512 (E_RNA) where: Base-Base interactions energy: -280.636 where: short stacking energy: -130.717 Base-Backbone interact. energy: -0.017 local terms energy: -134.820443 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -27.081 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -36.775 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -411.967127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.967127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.590067 (E_RNA) where: Base-Base interactions energy: -278.494 where: short stacking energy: -121.548 Base-Backbone interact. energy: 0.856 local terms energy: -134.952203 where: bonds (distance) C4'-P energy: -24.717 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -28.310 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -36.089 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -405.416366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.416366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.131883 (E_RNA) where: Base-Base interactions energy: -272.181 where: short stacking energy: -127.646 Base-Backbone interact. energy: -0.294 local terms energy: -133.657437 where: bonds (distance) C4'-P energy: -22.353 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -27.614 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -40.038 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -384.963279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.963279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.638855 (E_RNA) where: Base-Base interactions energy: -263.393 where: short stacking energy: -111.305 Base-Backbone interact. energy: -0.241 local terms energy: -122.005074 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -21.738 flat angles C4'-P-C4' energy: -25.073 flat angles P-C4'-P energy: -19.693 tors. eta vs tors. theta energy: -34.967 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -383.532838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.532838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.832426 (E_RNA) where: Base-Base interactions energy: -264.816 where: short stacking energy: -118.427 Base-Backbone interact. energy: -0.033 local terms energy: -118.983943 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -24.255 flat angles C4'-P-C4' energy: -19.955 flat angles P-C4'-P energy: -15.941 tors. eta vs tors. theta energy: -33.243 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: 203 Temperature: 1.150000 Total energy: -355.836534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.836534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.379996 (E_RNA) where: Base-Base interactions energy: -244.214 where: short stacking energy: -97.017 Base-Backbone interact. energy: -0.624 local terms energy: -111.541442 where: bonds (distance) C4'-P energy: -22.543 bonds (distance) P-C4' energy: -19.088 flat angles C4'-P-C4' energy: -26.528 flat angles P-C4'-P energy: -16.454 tors. eta vs tors. theta energy: -26.929 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: 1 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -361.718796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.718796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.989925 (E_RNA) where: Base-Base interactions energy: -246.497 where: short stacking energy: -117.913 Base-Backbone interact. energy: 0.147 local terms energy: -115.640379 where: bonds (distance) C4'-P energy: -22.817 bonds (distance) P-C4' energy: -20.013 flat angles C4'-P-C4' energy: -27.125 flat angles P-C4'-P energy: -13.209 tors. eta vs tors. theta energy: -32.476 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -343.300094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.300094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.671827 (E_RNA) where: Base-Base interactions energy: -225.548 where: short stacking energy: -100.734 Base-Backbone interact. energy: -0.082 local terms energy: -118.041428 where: bonds (distance) C4'-P energy: -21.605 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -24.046 flat angles P-C4'-P energy: -17.367 tors. eta vs tors. theta energy: -32.397 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -354.524135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.524135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.916179 (E_RNA) where: Base-Base interactions energy: -238.529 where: short stacking energy: -107.112 Base-Backbone interact. energy: -0.242 local terms energy: -116.145255 where: bonds (distance) C4'-P energy: -21.052 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -22.823 flat angles P-C4'-P energy: -15.917 tors. eta vs tors. theta energy: -33.580 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -327.209156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.209156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.425592 (E_RNA) where: Base-Base interactions energy: -215.838 where: short stacking energy: -94.818 Base-Backbone interact. energy: -0.092 local terms energy: -111.495587 where: bonds (distance) C4'-P energy: -13.737 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -21.402 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -31.726 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: 10 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -417.807211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.807211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.850324 (E_RNA) where: Base-Base interactions energy: -287.583 where: short stacking energy: -131.457 Base-Backbone interact. energy: -0.008 local terms energy: -130.260045 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -27.097 flat angles P-C4'-P energy: -17.826 tors. eta vs tors. theta energy: -35.392 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: 6 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -412.724953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.724953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.761517 (E_RNA) where: Base-Base interactions energy: -282.663 where: short stacking energy: -125.176 Base-Backbone interact. energy: -0.204 local terms energy: -129.894465 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -21.506 flat angles C4'-P-C4' energy: -25.847 flat angles P-C4'-P energy: -17.434 tors. eta vs tors. theta energy: -37.677 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: 7 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -394.222660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.222660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.474725 (E_RNA) where: Base-Base interactions energy: -268.430 where: short stacking energy: -119.862 Base-Backbone interact. energy: -0.002 local terms energy: -126.042259 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -24.353 flat angles C4'-P-C4' energy: -21.877 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -37.041 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: 8 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -392.236285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.236285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.448772 (E_RNA) where: Base-Base interactions energy: -260.540 where: short stacking energy: -123.432 Base-Backbone interact. energy: -0.009 local terms energy: -131.900466 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -27.758 flat angles P-C4'-P energy: -17.465 tors. eta vs tors. theta energy: -39.372 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -365.963586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.963586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.063961 (E_RNA) where: Base-Base interactions energy: -251.296 where: short stacking energy: -110.689 Base-Backbone interact. energy: -0.357 local terms energy: -114.410929 where: bonds (distance) C4'-P energy: -21.263 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -25.216 flat angles P-C4'-P energy: -11.262 tors. eta vs tors. theta energy: -32.089 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: 4 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -367.219555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.219555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.374850 (E_RNA) where: Base-Base interactions energy: -248.949 where: short stacking energy: -106.136 Base-Backbone interact. energy: -0.008 local terms energy: -118.417988 where: bonds (distance) C4'-P energy: -15.882 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -25.048 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -30.777 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: 204 Temperature: 1.200000 Total energy: -359.491276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.491276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.934998 (E_RNA) where: Base-Base interactions energy: -246.109 where: short stacking energy: -105.532 Base-Backbone interact. energy: -0.074 local terms energy: -113.752186 where: bonds (distance) C4'-P energy: -20.693 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -15.564 flat angles P-C4'-P energy: -18.189 tors. eta vs tors. theta energy: -32.715 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -372.663758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.663758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.079647 (E_RNA) where: Base-Base interactions energy: -261.480 where: short stacking energy: -118.884 Base-Backbone interact. energy: -0.001 local terms energy: -111.598416 where: bonds (distance) C4'-P energy: -17.967 bonds (distance) P-C4' energy: -17.745 flat angles C4'-P-C4' energy: -26.254 flat angles P-C4'-P energy: -11.795 tors. eta vs tors. theta energy: -37.838 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: 9, replica: 2 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -352.494293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.494293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.596555 (E_RNA) where: Base-Base interactions energy: -252.846 where: short stacking energy: -115.069 Base-Backbone interact. energy: -0.010 local terms energy: -99.740876 where: bonds (distance) C4'-P energy: -13.460 bonds (distance) P-C4' energy: -18.351 flat angles C4'-P-C4' energy: -23.526 flat angles P-C4'-P energy: -9.196 tors. eta vs tors. theta energy: -35.208 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: 204 Temperature: 1.350000 Total energy: -341.863739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.863739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.016556 (E_RNA) where: Base-Base interactions energy: -234.701 where: short stacking energy: -98.566 Base-Backbone interact. energy: -0.369 local terms energy: -106.946301 where: bonds (distance) C4'-P energy: -12.851 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -23.844 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -25.423 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: 205 Temperature: 0.900000 Total energy: -412.599232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.599232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.713768 (E_RNA) where: Base-Base interactions energy: -283.459 where: short stacking energy: -122.949 Base-Backbone interact. energy: -0.578 local terms energy: -128.677325 where: bonds (distance) C4'-P energy: -24.849 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -27.341 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -37.522 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: 7 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -411.615933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.615933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.837366 (E_RNA) where: Base-Base interactions energy: -289.771 where: short stacking energy: -128.144 Base-Backbone interact. energy: -0.637 local terms energy: -121.429678 where: bonds (distance) C4'-P energy: -20.079 bonds (distance) P-C4' energy: -20.892 flat angles C4'-P-C4' energy: -25.237 flat angles P-C4'-P energy: -18.312 tors. eta vs tors. theta energy: -36.909 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -397.898916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.898916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.325632 (E_RNA) where: Base-Base interactions energy: -266.408 where: short stacking energy: -120.876 Base-Backbone interact. energy: -0.811 local terms energy: -131.106248 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -26.060 flat angles C4'-P-C4' energy: -26.479 flat angles P-C4'-P energy: -15.707 tors. eta vs tors. theta energy: -38.907 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: 5 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -376.338119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.338119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.602088 (E_RNA) where: Base-Base interactions energy: -259.109 where: short stacking energy: -113.563 Base-Backbone interact. energy: -0.062 local terms energy: -117.431453 where: bonds (distance) C4'-P energy: -21.293 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -21.536 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -30.021 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -377.175526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.175526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.351756 (E_RNA) where: Base-Base interactions energy: -258.249 where: short stacking energy: -110.016 Base-Backbone interact. energy: -0.206 local terms energy: -118.896551 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -18.715 flat angles C4'-P-C4' energy: -20.505 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -32.639 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -376.207425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.207425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.412599 (E_RNA) where: Base-Base interactions energy: -258.008 where: short stacking energy: -112.094 Base-Backbone interact. energy: -0.493 local terms energy: -117.911964 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -20.861 flat angles C4'-P-C4' energy: -19.649 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -34.091 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -357.921075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.921075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.098339 (E_RNA) where: Base-Base interactions energy: -247.085 where: short stacking energy: -116.010 Base-Backbone interact. energy: -0.027 local terms energy: -110.986040 where: bonds (distance) C4'-P energy: -17.945 bonds (distance) P-C4' energy: -17.483 flat angles C4'-P-C4' energy: -20.992 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -33.616 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: 205 Temperature: 1.250000 Total energy: -366.267852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.267852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.492379 (E_RNA) where: Base-Base interactions energy: -241.881 where: short stacking energy: -104.212 Base-Backbone interact. energy: -0.326 local terms energy: -124.285158 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -24.779 flat angles C4'-P-C4' energy: -23.235 flat angles P-C4'-P energy: -17.117 tors. eta vs tors. theta energy: -34.881 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: 1 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -350.948131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.948131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.513799 (E_RNA) where: Base-Base interactions energy: -239.635 where: short stacking energy: -110.939 Base-Backbone interact. energy: 0.736 local terms energy: -112.615449 where: bonds (distance) C4'-P energy: -21.628 bonds (distance) P-C4' energy: -18.185 flat angles C4'-P-C4' energy: -26.178 flat angles P-C4'-P energy: -15.769 tors. eta vs tors. theta energy: -30.856 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -348.040956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.040956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.226903 (E_RNA) where: Base-Base interactions energy: -240.119 where: short stacking energy: -106.578 Base-Backbone interact. energy: -0.139 local terms energy: -107.968940 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -25.701 flat angles P-C4'-P energy: -12.983 tors. eta vs tors. theta energy: -28.765 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: 1, replica: 7 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -411.187190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.187190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.219721 (E_RNA) where: Base-Base interactions energy: -277.961 where: short stacking energy: -130.476 Base-Backbone interact. energy: -0.315 local terms energy: -132.944310 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -23.184 flat angles C4'-P-C4' energy: -27.780 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -35.425 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: 10 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -412.872335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.872335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.302162 (E_RNA) where: Base-Base interactions energy: -284.846 where: short stacking energy: -122.177 Base-Backbone interact. energy: -0.066 local terms energy: -128.390180 where: bonds (distance) C4'-P energy: -20.995 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -27.714 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -35.047 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: 5 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -392.976919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.976919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.156748 (E_RNA) where: Base-Base interactions energy: -268.179 where: short stacking energy: -131.300 Base-Backbone interact. energy: -0.532 local terms energy: -124.445078 where: bonds (distance) C4'-P energy: -19.020 bonds (distance) P-C4' energy: -24.773 flat angles C4'-P-C4' energy: -24.528 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -36.187 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -397.556119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.556119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.656951 (E_RNA) where: Base-Base interactions energy: -269.809 where: short stacking energy: -116.403 Base-Backbone interact. energy: -0.787 local terms energy: -127.061229 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -22.668 flat angles C4'-P-C4' energy: -27.423 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: -30.967 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: 9 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -376.863655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.863655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.190229 (E_RNA) where: Base-Base interactions energy: -262.882 where: short stacking energy: -113.913 Base-Backbone interact. energy: -0.208 local terms energy: -114.099892 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -17.994 flat angles C4'-P-C4' energy: -26.346 flat angles P-C4'-P energy: -17.454 tors. eta vs tors. theta energy: -30.364 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: 6, replica: 8 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -373.215599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.215599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.349726 (E_RNA) where: Base-Base interactions energy: -254.112 where: short stacking energy: -104.275 Base-Backbone interact. energy: 1.962 local terms energy: -121.200289 where: bonds (distance) C4'-P energy: -20.023 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -24.039 flat angles P-C4'-P energy: -20.388 tors. eta vs tors. theta energy: -28.160 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -377.964979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.964979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.537661 (E_RNA) where: Base-Base interactions energy: -260.860 where: short stacking energy: -104.641 Base-Backbone interact. energy: -0.507 local terms energy: -117.170323 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -21.947 flat angles C4'-P-C4' energy: -24.966 flat angles P-C4'-P energy: -16.102 tors. eta vs tors. theta energy: -29.488 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -343.986974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.986974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.487826 (E_RNA) where: Base-Base interactions energy: -235.735 where: short stacking energy: -102.881 Base-Backbone interact. energy: -0.889 local terms energy: -107.863709 where: bonds (distance) C4'-P energy: -16.908 bonds (distance) P-C4' energy: -19.958 flat angles C4'-P-C4' energy: -24.673 flat angles P-C4'-P energy: -15.335 tors. eta vs tors. theta energy: -30.991 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -333.477789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.477789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.770731 (E_RNA) where: Base-Base interactions energy: -233.915 where: short stacking energy: -102.669 Base-Backbone interact. energy: -0.319 local terms energy: -99.536838 where: bonds (distance) C4'-P energy: -16.371 bonds (distance) P-C4' energy: -16.597 flat angles C4'-P-C4' energy: -21.030 flat angles P-C4'-P energy: -16.040 tors. eta vs tors. theta energy: -29.499 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: 10, replica: 1 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -338.418273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.418273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.959685 (E_RNA) where: Base-Base interactions energy: -243.080 where: short stacking energy: -110.517 Base-Backbone interact. energy: -0.179 local terms energy: -95.701050 where: bonds (distance) C4'-P energy: -16.407 bonds (distance) P-C4' energy: -7.694 flat angles C4'-P-C4' energy: -22.227 flat angles P-C4'-P energy: -14.411 tors. eta vs tors. theta energy: -34.962 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: 7 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -397.431306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.431306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.603201 (E_RNA) where: Base-Base interactions energy: -262.129 where: short stacking energy: -122.197 Base-Backbone interact. energy: -0.001 local terms energy: -135.473379 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -36.855 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -414.724783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.724783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.780909 (E_RNA) where: Base-Base interactions energy: -286.345 where: short stacking energy: -129.395 Base-Backbone interact. energy: -0.080 local terms energy: -128.355225 where: bonds (distance) C4'-P energy: -21.549 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -25.579 flat angles P-C4'-P energy: -16.997 tors. eta vs tors. theta energy: -38.256 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: 5 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -393.165257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.165257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.386974 (E_RNA) where: Base-Base interactions energy: -273.175 where: short stacking energy: -115.118 Base-Backbone interact. energy: -0.463 local terms energy: -119.749719 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -22.187 flat angles C4'-P-C4' energy: -23.935 flat angles P-C4'-P energy: -19.618 tors. eta vs tors. theta energy: -31.807 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -406.812935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.812935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.159218 (E_RNA) where: Base-Base interactions energy: -270.222 where: short stacking energy: -126.101 Base-Backbone interact. energy: -0.028 local terms energy: -136.909594 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -27.167 flat angles C4'-P-C4' energy: -27.198 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -37.001 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -365.254246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.254246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.672677 (E_RNA) where: Base-Base interactions energy: -247.937 where: short stacking energy: -102.812 Base-Backbone interact. energy: -0.077 local terms energy: -117.658299 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -26.807 flat angles P-C4'-P energy: -13.279 tors. eta vs tors. theta energy: -27.883 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -365.322619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.322619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.853076 (E_RNA) where: Base-Base interactions energy: -250.729 where: short stacking energy: -106.338 Base-Backbone interact. energy: -0.442 local terms energy: -114.682029 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -19.408 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -15.740 tors. eta vs tors. theta energy: -29.332 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -362.272105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.272105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.885124 (E_RNA) where: Base-Base interactions energy: -255.964 where: short stacking energy: -113.128 Base-Backbone interact. energy: -0.043 local terms energy: -106.878200 where: bonds (distance) C4'-P energy: -16.547 bonds (distance) P-C4' energy: -16.004 flat angles C4'-P-C4' energy: -27.091 flat angles P-C4'-P energy: -13.809 tors. eta vs tors. theta energy: -33.426 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -344.341440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.341440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.209750 (E_RNA) where: Base-Base interactions energy: -235.811 where: short stacking energy: -92.941 Base-Backbone interact. energy: -0.664 local terms energy: -108.734193 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -18.271 flat angles C4'-P-C4' energy: -21.624 flat angles P-C4'-P energy: -16.347 tors. eta vs tors. theta energy: -28.903 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -334.077728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.077728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.403076 (E_RNA) where: Base-Base interactions energy: -232.406 where: short stacking energy: -105.769 Base-Backbone interact. energy: 0.379 local terms energy: -102.376322 where: bonds (distance) C4'-P energy: -20.304 bonds (distance) P-C4' energy: -19.636 flat angles C4'-P-C4' energy: -21.945 flat angles P-C4'-P energy: -14.203 tors. eta vs tors. theta energy: -26.289 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: 10, replica: 1 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -329.434505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.434505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.229548 (E_RNA) where: Base-Base interactions energy: -229.340 where: short stacking energy: -104.944 Base-Backbone interact. energy: -0.094 local terms energy: -100.795703 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -24.923 flat angles C4'-P-C4' energy: -16.182 flat angles P-C4'-P energy: -10.627 tors. eta vs tors. theta energy: -27.723 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -398.948365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.948365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.023659 (E_RNA) where: Base-Base interactions energy: -268.271 where: short stacking energy: -120.653 Base-Backbone interact. energy: -0.960 local terms energy: -129.792850 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -23.695 flat angles C4'-P-C4' energy: -24.213 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -32.241 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: 10 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -413.567141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.567141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.835269 (E_RNA) where: Base-Base interactions energy: -277.486 where: short stacking energy: -120.141 Base-Backbone interact. energy: -0.007 local terms energy: -136.342569 where: bonds (distance) C4'-P energy: -23.530 bonds (distance) P-C4' energy: -23.457 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -38.600 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: 9 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -394.770461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.770461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.067000 (E_RNA) where: Base-Base interactions energy: -270.755 where: short stacking energy: -124.669 Base-Backbone interact. energy: -0.677 local terms energy: -123.634593 where: bonds (distance) C4'-P energy: -23.302 bonds (distance) P-C4' energy: -17.357 flat angles C4'-P-C4' energy: -27.522 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -36.126 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: 208 Temperature: 1.050000 Total energy: -401.442984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.442984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.467777 (E_RNA) where: Base-Base interactions energy: -275.636 where: short stacking energy: -122.420 Base-Backbone interact. energy: -0.189 local terms energy: -125.642546 where: bonds (distance) C4'-P energy: -18.669 bonds (distance) P-C4' energy: -23.457 flat angles C4'-P-C4' energy: -26.930 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -37.252 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -367.498463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.498463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.595725 (E_RNA) where: Base-Base interactions energy: -259.817 where: short stacking energy: -119.257 Base-Backbone interact. energy: -0.089 local terms energy: -107.689974 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -20.540 flat angles C4'-P-C4' energy: -20.270 flat angles P-C4'-P energy: -13.911 tors. eta vs tors. theta energy: -30.273 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -364.925655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.925655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.059184 (E_RNA) where: Base-Base interactions energy: -248.898 where: short stacking energy: -116.885 Base-Backbone interact. energy: -0.313 local terms energy: -115.848236 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -16.879 flat angles C4'-P-C4' energy: -25.387 flat angles P-C4'-P energy: -18.432 tors. eta vs tors. theta energy: -31.331 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: 8 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -370.892710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.892710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.317943 (E_RNA) where: Base-Base interactions energy: -248.550 where: short stacking energy: -116.571 Base-Backbone interact. energy: -0.129 local terms energy: -122.638769 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -24.919 flat angles P-C4'-P energy: -12.867 tors. eta vs tors. theta energy: -35.181 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -334.114430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.114430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.448354 (E_RNA) where: Base-Base interactions energy: -233.636 where: short stacking energy: -100.693 Base-Backbone interact. energy: -0.460 local terms energy: -100.352184 where: bonds (distance) C4'-P energy: -17.058 bonds (distance) P-C4' energy: -23.038 flat angles C4'-P-C4' energy: -21.091 flat angles P-C4'-P energy: -14.208 tors. eta vs tors. theta energy: -24.958 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: 1 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -339.627067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.627067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.983992 (E_RNA) where: Base-Base interactions energy: -229.141 where: short stacking energy: -108.200 Base-Backbone interact. energy: -0.168 local terms energy: -110.674191 where: bonds (distance) C4'-P energy: -21.997 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -23.931 flat angles P-C4'-P energy: -12.339 tors. eta vs tors. theta energy: -28.376 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -345.438790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.438790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.217427 (E_RNA) where: Base-Base interactions energy: -252.119 where: short stacking energy: -102.718 Base-Backbone interact. energy: -0.635 local terms energy: -93.463813 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -17.219 flat angles C4'-P-C4' energy: -11.718 flat angles P-C4'-P energy: -14.056 tors. eta vs tors. theta energy: -27.468 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -406.712115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.712115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.796209 (E_RNA) where: Base-Base interactions energy: -271.650 where: short stacking energy: -130.917 Base-Backbone interact. energy: -0.003 local terms energy: -135.143317 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -25.557 flat angles C4'-P-C4' energy: -26.993 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -39.316 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: 209 Temperature: 0.950000 Total energy: -400.742674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.742674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.093261 (E_RNA) where: Base-Base interactions energy: -273.941 where: short stacking energy: -122.182 Base-Backbone interact. energy: -0.397 local terms energy: -126.755215 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -22.652 flat angles C4'-P-C4' energy: -21.988 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -37.988 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: 10 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -409.084657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.084657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.346029 (E_RNA) where: Base-Base interactions energy: -276.191 where: short stacking energy: -125.858 Base-Backbone interact. energy: -0.308 local terms energy: -132.846521 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -24.800 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -36.676 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -403.741191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.741191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.811155 (E_RNA) where: Base-Base interactions energy: -277.964 where: short stacking energy: -125.600 Base-Backbone interact. energy: -0.004 local terms energy: -125.843012 where: bonds (distance) C4'-P energy: -19.901 bonds (distance) P-C4' energy: -21.957 flat angles C4'-P-C4' energy: -26.026 flat angles P-C4'-P energy: -18.063 tors. eta vs tors. theta energy: -39.896 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: 2 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -379.921010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.921010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.190055 (E_RNA) where: Base-Base interactions energy: -261.323 where: short stacking energy: -120.088 Base-Backbone interact. energy: -0.589 local terms energy: -118.278699 where: bonds (distance) C4'-P energy: -21.048 bonds (distance) P-C4' energy: -18.915 flat angles C4'-P-C4' energy: -24.793 flat angles P-C4'-P energy: -19.104 tors. eta vs tors. theta energy: -34.418 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: 6 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -371.915587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.915587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.106435 (E_RNA) where: Base-Base interactions energy: -259.916 where: short stacking energy: -108.176 Base-Backbone interact. energy: -0.173 local terms energy: -112.018283 where: bonds (distance) C4'-P energy: -18.743 bonds (distance) P-C4' energy: -19.909 flat angles C4'-P-C4' energy: -22.754 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -31.882 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: 8 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -366.478545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.478545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.993879 (E_RNA) where: Base-Base interactions energy: -251.257 where: short stacking energy: -110.192 Base-Backbone interact. energy: -0.468 local terms energy: -115.269425 where: bonds (distance) C4'-P energy: -20.362 bonds (distance) P-C4' energy: -22.480 flat angles C4'-P-C4' energy: -26.499 flat angles P-C4'-P energy: -16.687 tors. eta vs tors. theta energy: -29.242 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -362.430353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.430353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.002210 (E_RNA) where: Base-Base interactions energy: -251.391 where: short stacking energy: -104.298 Base-Backbone interact. energy: -0.752 local terms energy: -110.859349 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -19.249 flat angles C4'-P-C4' energy: -24.514 flat angles P-C4'-P energy: -14.143 tors. eta vs tors. theta energy: -32.963 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -342.586926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.586926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.046852 (E_RNA) where: Base-Base interactions energy: -238.035 where: short stacking energy: -96.751 Base-Backbone interact. energy: -0.005 local terms energy: -105.006929 where: bonds (distance) C4'-P energy: -22.129 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -18.686 flat angles P-C4'-P energy: -13.598 tors. eta vs tors. theta energy: -25.461 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: 4 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -331.407252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.407252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.166215 (E_RNA) where: Base-Base interactions energy: -237.449 where: short stacking energy: -105.230 Base-Backbone interact. energy: -0.571 local terms energy: -94.146291 where: bonds (distance) C4'-P energy: -15.886 bonds (distance) P-C4' energy: -17.211 flat angles C4'-P-C4' energy: -23.606 flat angles P-C4'-P energy: -11.537 tors. eta vs tors. theta energy: -25.907 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -424.054401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.054401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.159690 (E_RNA) where: Base-Base interactions energy: -292.422 where: short stacking energy: -125.906 Base-Backbone interact. energy: -0.013 local terms energy: -131.724761 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -23.742 flat angles C4'-P-C4' energy: -26.163 flat angles P-C4'-P energy: -18.310 tors. eta vs tors. theta energy: -39.507 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: 210 Temperature: 0.950000 Total energy: -409.504003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.504003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.583511 (E_RNA) where: Base-Base interactions energy: -282.452 where: short stacking energy: -129.230 Base-Backbone interact. energy: -0.417 local terms energy: -126.715013 where: bonds (distance) C4'-P energy: -21.625 bonds (distance) P-C4' energy: -24.809 flat angles C4'-P-C4' energy: -27.227 flat angles P-C4'-P energy: -16.893 tors. eta vs tors. theta energy: -36.160 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: 3, replica: 10 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -409.117598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.117598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.358839 (E_RNA) where: Base-Base interactions energy: -273.404 where: short stacking energy: -129.360 Base-Backbone interact. energy: -0.416 local terms energy: -135.538145 where: bonds (distance) C4'-P energy: -23.028 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -28.940 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -39.071 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: 5 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -395.595908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.595908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.811250 (E_RNA) where: Base-Base interactions energy: -271.759 where: short stacking energy: -122.499 Base-Backbone interact. energy: -0.000 local terms energy: -124.052248 where: bonds (distance) C4'-P energy: -15.520 bonds (distance) P-C4' energy: -20.757 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -37.698 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: 210 Temperature: 1.100000 Total energy: -373.349613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.349613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.720876 (E_RNA) where: Base-Base interactions energy: -258.064 where: short stacking energy: -118.828 Base-Backbone interact. energy: -0.006 local terms energy: -115.650973 where: bonds (distance) C4'-P energy: -18.865 bonds (distance) P-C4' energy: -25.575 flat angles C4'-P-C4' energy: -23.292 flat angles P-C4'-P energy: -14.779 tors. eta vs tors. theta energy: -33.140 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: 2 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -345.219556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.219556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.477328 (E_RNA) where: Base-Base interactions energy: -241.873 where: short stacking energy: -101.740 Base-Backbone interact. energy: -0.852 local terms energy: -102.752405 where: bonds (distance) C4'-P energy: -23.168 bonds (distance) P-C4' energy: -20.497 flat angles C4'-P-C4' energy: -14.650 flat angles P-C4'-P energy: -19.004 tors. eta vs tors. theta energy: -25.433 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -362.287500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.287500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.771475 (E_RNA) where: Base-Base interactions energy: -239.736 where: short stacking energy: -104.676 Base-Backbone interact. energy: -0.406 local terms energy: -122.629230 where: bonds (distance) C4'-P energy: -21.533 bonds (distance) P-C4' energy: -20.894 flat angles C4'-P-C4' energy: -25.020 flat angles P-C4'-P energy: -19.719 tors. eta vs tors. theta energy: -35.463 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -373.567720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.567720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.783695 (E_RNA) where: Base-Base interactions energy: -263.578 where: short stacking energy: -122.539 Base-Backbone interact. energy: -0.016 local terms energy: -110.189985 where: bonds (distance) C4'-P energy: -12.892 bonds (distance) P-C4' energy: -23.792 flat angles C4'-P-C4' energy: -25.109 flat angles P-C4'-P energy: -10.870 tors. eta vs tors. theta energy: -37.527 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -343.035169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.035169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.333647 (E_RNA) where: Base-Base interactions energy: -228.439 where: short stacking energy: -101.456 Base-Backbone interact. energy: -0.289 local terms energy: -114.604988 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -24.052 flat angles P-C4'-P energy: -17.511 tors. eta vs tors. theta energy: -28.811 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: 4 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -334.804847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.804847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.017749 (E_RNA) where: Base-Base interactions energy: -234.891 where: short stacking energy: -101.999 Base-Backbone interact. energy: -0.490 local terms energy: -99.636823 where: bonds (distance) C4'-P energy: -14.116 bonds (distance) P-C4' energy: -17.704 flat angles C4'-P-C4' energy: -22.786 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -25.391 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -406.565760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.565760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.971173 (E_RNA) where: Base-Base interactions energy: -274.213 where: short stacking energy: -122.506 Base-Backbone interact. energy: 0.096 local terms energy: -132.853488 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -23.367 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -36.535 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -409.082261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.082261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.201896 (E_RNA) where: Base-Base interactions energy: -280.259 where: short stacking energy: -116.831 Base-Backbone interact. energy: -0.018 local terms energy: -128.924795 where: bonds (distance) C4'-P energy: -27.623 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -25.498 flat angles P-C4'-P energy: -17.278 tors. eta vs tors. theta energy: -33.114 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: 10 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -414.406709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.406709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.474577 (E_RNA) where: Base-Base interactions energy: -279.333 where: short stacking energy: -128.856 Base-Backbone interact. energy: -0.680 local terms energy: -134.461511 where: bonds (distance) C4'-P energy: -22.704 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -28.128 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -40.683 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: 6 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -372.737454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.737454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.887124 (E_RNA) where: Base-Base interactions energy: -264.766 where: short stacking energy: -118.965 Base-Backbone interact. energy: -0.350 local terms energy: -107.771656 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -18.284 flat angles C4'-P-C4' energy: -21.773 flat angles P-C4'-P energy: -15.413 tors. eta vs tors. theta energy: -31.052 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: 5 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -380.940270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.940270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.018904 (E_RNA) where: Base-Base interactions energy: -264.070 where: short stacking energy: -104.909 Base-Backbone interact. energy: 0.953 local terms energy: -117.901567 where: bonds (distance) C4'-P energy: -17.740 bonds (distance) P-C4' energy: -25.804 flat angles C4'-P-C4' energy: -24.310 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -28.236 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: 1 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -390.127580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.127580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.394668 (E_RNA) where: Base-Base interactions energy: -266.726 where: short stacking energy: -126.028 Base-Backbone interact. energy: -0.107 local terms energy: -123.561447 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -25.104 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -35.475 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -358.698028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.698028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.834465 (E_RNA) where: Base-Base interactions energy: -247.352 where: short stacking energy: -105.888 Base-Backbone interact. energy: -0.204 local terms energy: -111.278046 where: bonds (distance) C4'-P energy: -17.839 bonds (distance) P-C4' energy: -21.798 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -15.895 tors. eta vs tors. theta energy: -27.077 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: 8, replica: 3 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -351.505318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.505318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.784332 (E_RNA) where: Base-Base interactions energy: -229.742 where: short stacking energy: -95.684 Base-Backbone interact. energy: -1.354 local terms energy: -120.688684 where: bonds (distance) C4'-P energy: -19.922 bonds (distance) P-C4' energy: -24.815 flat angles C4'-P-C4' energy: -26.558 flat angles P-C4'-P energy: -16.360 tors. eta vs tors. theta energy: -33.034 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -376.987302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.987302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.592540 (E_RNA) where: Base-Base interactions energy: -247.632 where: short stacking energy: -116.059 Base-Backbone interact. energy: -0.051 local terms energy: -129.909011 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -23.573 flat angles C4'-P-C4' energy: -28.507 flat angles P-C4'-P energy: -15.732 tors. eta vs tors. theta energy: -36.168 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -336.641602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.641602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.828756 (E_RNA) where: Base-Base interactions energy: -236.118 where: short stacking energy: -97.720 Base-Backbone interact. energy: -0.538 local terms energy: -100.172108 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -15.117 flat angles C4'-P-C4' energy: -20.916 flat angles P-C4'-P energy: -12.415 tors. eta vs tors. theta energy: -28.383 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: 1, replica: 9 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -407.222989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.222989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.325200 (E_RNA) where: Base-Base interactions energy: -275.237 where: short stacking energy: -114.087 Base-Backbone interact. energy: -0.032 local terms energy: -132.056103 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -27.574 flat angles P-C4'-P energy: -17.684 tors. eta vs tors. theta energy: -35.052 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: 7 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -408.709945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.709945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.821842 (E_RNA) where: Base-Base interactions energy: -274.979 where: short stacking energy: -125.834 Base-Backbone interact. energy: -0.283 local terms energy: -133.559299 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -28.179 flat angles P-C4'-P energy: -17.466 tors. eta vs tors. theta energy: -37.004 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: 10 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -410.653869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.653869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.913480 (E_RNA) where: Base-Base interactions energy: -279.805 where: short stacking energy: -126.033 Base-Backbone interact. energy: -0.841 local terms energy: -130.267995 where: bonds (distance) C4'-P energy: -20.125 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -26.457 flat angles P-C4'-P energy: -18.316 tors. eta vs tors. theta energy: -37.531 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: 4, replica: 6 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -393.336657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.336657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.728557 (E_RNA) where: Base-Base interactions energy: -266.433 where: short stacking energy: -124.736 Base-Backbone interact. energy: -0.002 local terms energy: -127.293713 where: bonds (distance) C4'-P energy: -19.597 bonds (distance) P-C4' energy: -27.210 flat angles C4'-P-C4' energy: -26.254 flat angles P-C4'-P energy: -16.865 tors. eta vs tors. theta energy: -37.369 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -394.803330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.803330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.846147 (E_RNA) where: Base-Base interactions energy: -270.749 where: short stacking energy: -130.588 Base-Backbone interact. energy: -0.247 local terms energy: -123.850281 where: bonds (distance) C4'-P energy: -16.314 bonds (distance) P-C4' energy: -22.760 flat angles C4'-P-C4' energy: -27.363 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -36.469 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -383.772668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.772668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.812839 (E_RNA) where: Base-Base interactions energy: -269.422 where: short stacking energy: -119.217 Base-Backbone interact. energy: -0.175 local terms energy: -114.216393 where: bonds (distance) C4'-P energy: -21.027 bonds (distance) P-C4' energy: -23.780 flat angles C4'-P-C4' energy: -19.943 flat angles P-C4'-P energy: -12.881 tors. eta vs tors. theta energy: -36.584 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: 7, replica: 3 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -364.702575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.702575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.899228 (E_RNA) where: Base-Base interactions energy: -248.993 where: short stacking energy: -111.078 Base-Backbone interact. energy: -0.017 local terms energy: -115.889455 where: bonds (distance) C4'-P energy: -23.728 bonds (distance) P-C4' energy: -15.737 flat angles C4'-P-C4' energy: -23.264 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -31.710 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -341.355201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.355201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.939664 (E_RNA) where: Base-Base interactions energy: -234.297 where: short stacking energy: -113.495 Base-Backbone interact. energy: -0.490 local terms energy: -107.152743 where: bonds (distance) C4'-P energy: -15.107 bonds (distance) P-C4' energy: -22.503 flat angles C4'-P-C4' energy: -25.747 flat angles P-C4'-P energy: -16.034 tors. eta vs tors. theta energy: -27.761 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: 9, replica: 4 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -364.019379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.019379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.188462 (E_RNA) where: Base-Base interactions energy: -250.503 where: short stacking energy: -110.026 Base-Backbone interact. energy: -0.021 local terms energy: -113.664449 where: bonds (distance) C4'-P energy: -17.748 bonds (distance) P-C4' energy: -21.899 flat angles C4'-P-C4' energy: -27.326 flat angles P-C4'-P energy: -15.704 tors. eta vs tors. theta energy: -30.987 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: 10, replica: 8 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -327.073593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.073593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.173676 (E_RNA) where: Base-Base interactions energy: -237.769 where: short stacking energy: -95.194 Base-Backbone interact. energy: -0.900 local terms energy: -88.504062 where: bonds (distance) C4'-P energy: -10.460 bonds (distance) P-C4' energy: -13.016 flat angles C4'-P-C4' energy: -26.168 flat angles P-C4'-P energy: -11.789 tors. eta vs tors. theta energy: -27.071 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -426.577449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.577449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.960331 (E_RNA) where: Base-Base interactions energy: -287.977 where: short stacking energy: -129.237 Base-Backbone interact. energy: -0.042 local terms energy: -138.940896 where: bonds (distance) C4'-P energy: -24.373 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -27.566 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -39.129 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -419.462369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.462369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.500919 (E_RNA) where: Base-Base interactions energy: -287.856 where: short stacking energy: -129.898 Base-Backbone interact. energy: -0.001 local terms energy: -131.644673 where: bonds (distance) C4'-P energy: -25.595 bonds (distance) P-C4' energy: -18.214 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -18.161 tors. eta vs tors. theta energy: -40.781 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -402.759523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.759523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.890330 (E_RNA) where: Base-Base interactions energy: -282.349 where: short stacking energy: -118.876 Base-Backbone interact. energy: -0.299 local terms energy: -120.242364 where: bonds (distance) C4'-P energy: -19.273 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -24.566 flat angles P-C4'-P energy: -18.538 tors. eta vs tors. theta energy: -34.855 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: 213 Temperature: 1.050000 Total energy: -391.585321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.585321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.991926 (E_RNA) where: Base-Base interactions energy: -267.073 where: short stacking energy: -123.425 Base-Backbone interact. energy: -0.019 local terms energy: -124.900321 where: bonds (distance) C4'-P energy: -20.713 bonds (distance) P-C4' energy: -20.643 flat angles C4'-P-C4' energy: -25.496 flat angles P-C4'-P energy: -19.988 tors. eta vs tors. theta energy: -38.061 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -388.552367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.552367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.023345 (E_RNA) where: Base-Base interactions energy: -261.192 where: short stacking energy: -126.685 Base-Backbone interact. energy: -0.004 local terms energy: -127.828138 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -17.647 flat angles C4'-P-C4' energy: -27.672 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -39.059 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: 3 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -364.575851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.575851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.733365 (E_RNA) where: Base-Base interactions energy: -243.581 where: short stacking energy: -98.200 Base-Backbone interact. energy: 0.934 local terms energy: -122.086461 where: bonds (distance) C4'-P energy: -20.148 bonds (distance) P-C4' energy: -22.873 flat angles C4'-P-C4' energy: -25.604 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -32.403 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: 5 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -372.644352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.644352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.768958 (E_RNA) where: Base-Base interactions energy: -255.272 where: short stacking energy: -104.135 Base-Backbone interact. energy: -0.241 local terms energy: -117.254992 where: bonds (distance) C4'-P energy: -19.836 bonds (distance) P-C4' energy: -17.656 flat angles C4'-P-C4' energy: -27.455 flat angles P-C4'-P energy: -16.986 tors. eta vs tors. theta energy: -35.322 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: 2 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -345.531290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.531290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.674226 (E_RNA) where: Base-Base interactions energy: -242.261 where: short stacking energy: -102.469 Base-Backbone interact. energy: -0.899 local terms energy: -102.514458 where: bonds (distance) C4'-P energy: -16.793 bonds (distance) P-C4' energy: -15.564 flat angles C4'-P-C4' energy: -24.989 flat angles P-C4'-P energy: -17.088 tors. eta vs tors. theta energy: -28.081 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: 4 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -351.741846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.741846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.887334 (E_RNA) where: Base-Base interactions energy: -261.598 where: short stacking energy: -101.726 Base-Backbone interact. energy: 0.782 local terms energy: -91.071412 where: bonds (distance) C4'-P energy: -11.462 bonds (distance) P-C4' energy: -12.167 flat angles C4'-P-C4' energy: -24.609 flat angles P-C4'-P energy: -15.512 tors. eta vs tors. theta energy: -27.323 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: 8 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -338.248541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.248541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.965358 (E_RNA) where: Base-Base interactions energy: -224.612 where: short stacking energy: -102.705 Base-Backbone interact. energy: -0.114 local terms energy: -114.239300 where: bonds (distance) C4'-P energy: -16.013 bonds (distance) P-C4' energy: -21.980 flat angles C4'-P-C4' energy: -21.983 flat angles P-C4'-P energy: -19.463 tors. eta vs tors. theta energy: -34.799 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -420.954029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.954029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.031655 (E_RNA) where: Base-Base interactions energy: -281.081 where: short stacking energy: -124.833 Base-Backbone interact. energy: -1.126 local terms energy: -138.824592 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -27.977 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -41.203 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: 9 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -416.310560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.310560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.435629 (E_RNA) where: Base-Base interactions energy: -284.690 where: short stacking energy: -123.002 Base-Backbone interact. energy: -0.551 local terms energy: -131.194985 where: bonds (distance) C4'-P energy: -18.678 bonds (distance) P-C4' energy: -24.403 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -39.653 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: 7 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -398.217025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.217025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.441500 (E_RNA) where: Base-Base interactions energy: -264.217 where: short stacking energy: -118.757 Base-Backbone interact. energy: -0.291 local terms energy: -133.932683 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -22.378 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -37.830 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: 214 Temperature: 1.050000 Total energy: -391.997200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.997200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.107873 (E_RNA) where: Base-Base interactions energy: -268.222 where: short stacking energy: -123.378 Base-Backbone interact. energy: -1.306 local terms energy: -122.579446 where: bonds (distance) C4'-P energy: -17.830 bonds (distance) P-C4' energy: -26.278 flat angles C4'-P-C4' energy: -25.294 flat angles P-C4'-P energy: -13.309 tors. eta vs tors. theta energy: -39.868 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: 6 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -377.436230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.436230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.592513 (E_RNA) where: Base-Base interactions energy: -251.326 where: short stacking energy: -105.099 Base-Backbone interact. energy: -0.072 local terms energy: -126.195424 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -21.677 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -30.472 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -375.423722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.423722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.635267 (E_RNA) where: Base-Base interactions energy: -260.302 where: short stacking energy: -112.112 Base-Backbone interact. energy: -0.019 local terms energy: -115.313983 where: bonds (distance) C4'-P energy: -16.191 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -23.459 flat angles P-C4'-P energy: -16.323 tors. eta vs tors. theta energy: -33.505 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -373.056011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.056011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.165925 (E_RNA) where: Base-Base interactions energy: -260.386 where: short stacking energy: -120.223 Base-Backbone interact. energy: -0.077 local terms energy: -112.702691 where: bonds (distance) C4'-P energy: -18.158 bonds (distance) P-C4' energy: -15.954 flat angles C4'-P-C4' energy: -24.074 flat angles P-C4'-P energy: -14.789 tors. eta vs tors. theta energy: -39.727 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -344.211014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.211014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.453473 (E_RNA) where: Base-Base interactions energy: -234.970 where: short stacking energy: -93.219 Base-Backbone interact. energy: -0.122 local terms energy: -109.361073 where: bonds (distance) C4'-P energy: -20.465 bonds (distance) P-C4' energy: -21.994 flat angles C4'-P-C4' energy: -24.499 flat angles P-C4'-P energy: -13.676 tors. eta vs tors. theta energy: -28.727 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -336.190368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.190368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.479059 (E_RNA) where: Base-Base interactions energy: -230.941 where: short stacking energy: -95.636 Base-Backbone interact. energy: -0.347 local terms energy: -105.190362 where: bonds (distance) C4'-P energy: -18.706 bonds (distance) P-C4' energy: -22.040 flat angles C4'-P-C4' energy: -18.521 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -26.518 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: 214 Temperature: 1.350000 Total energy: -333.663381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.663381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.250731 (E_RNA) where: Base-Base interactions energy: -233.942 where: short stacking energy: -103.481 Base-Backbone interact. energy: -0.865 local terms energy: -99.444338 where: bonds (distance) C4'-P energy: -19.745 bonds (distance) P-C4' energy: -17.776 flat angles C4'-P-C4' energy: -22.388 flat angles P-C4'-P energy: -11.043 tors. eta vs tors. theta energy: -28.492 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -422.464575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.464575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.568220 (E_RNA) where: Base-Base interactions energy: -296.859 where: short stacking energy: -133.542 Base-Backbone interact. energy: -1.024 local terms energy: -124.684375 where: bonds (distance) C4'-P energy: -27.581 bonds (distance) P-C4' energy: -20.093 flat angles C4'-P-C4' energy: -23.627 flat angles P-C4'-P energy: -14.680 tors. eta vs tors. theta energy: -38.704 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: 9 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -424.899194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.899194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.153418 (E_RNA) where: Base-Base interactions energy: -285.958 where: short stacking energy: -124.009 Base-Backbone interact. energy: -0.387 local terms energy: -138.808591 where: bonds (distance) C4'-P energy: -24.870 bonds (distance) P-C4' energy: -27.903 flat angles C4'-P-C4' energy: -26.310 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -39.498 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -401.412372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.412372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.970836 (E_RNA) where: Base-Base interactions energy: -276.412 where: short stacking energy: -118.209 Base-Backbone interact. energy: -0.873 local terms energy: -124.685896 where: bonds (distance) C4'-P energy: -22.125 bonds (distance) P-C4' energy: -18.433 flat angles C4'-P-C4' energy: -26.905 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -37.516 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -400.031039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.031039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.421740 (E_RNA) where: Base-Base interactions energy: -274.837 where: short stacking energy: -126.496 Base-Backbone interact. energy: -0.241 local terms energy: -125.343326 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -21.159 flat angles C4'-P-C4' energy: -26.993 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -37.561 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -381.178366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.178366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.295930 (E_RNA) where: Base-Base interactions energy: -262.714 where: short stacking energy: -125.001 Base-Backbone interact. energy: -0.030 local terms energy: -118.552042 where: bonds (distance) C4'-P energy: -21.766 bonds (distance) P-C4' energy: -24.884 flat angles C4'-P-C4' energy: -23.226 flat angles P-C4'-P energy: -12.645 tors. eta vs tors. theta energy: -36.031 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -383.145450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.145450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.351431 (E_RNA) where: Base-Base interactions energy: -260.144 where: short stacking energy: -119.934 Base-Backbone interact. energy: -0.337 local terms energy: -122.870443 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -25.813 flat angles C4'-P-C4' energy: -21.477 flat angles P-C4'-P energy: -14.561 tors. eta vs tors. theta energy: -37.539 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: 215 Temperature: 1.200000 Total energy: -372.137445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.137445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.474034 (E_RNA) where: Base-Base interactions energy: -261.914 where: short stacking energy: -119.944 Base-Backbone interact. energy: -0.126 local terms energy: -110.434186 where: bonds (distance) C4'-P energy: -17.830 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -21.417 flat angles P-C4'-P energy: -16.258 tors. eta vs tors. theta energy: -30.224 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -356.821737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.821737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.255997 (E_RNA) where: Base-Base interactions energy: -242.787 where: short stacking energy: -102.484 Base-Backbone interact. energy: -0.014 local terms energy: -114.455589 where: bonds (distance) C4'-P energy: -21.338 bonds (distance) P-C4' energy: -20.289 flat angles C4'-P-C4' energy: -28.453 flat angles P-C4'-P energy: -12.785 tors. eta vs tors. theta energy: -31.591 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -342.571001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.571001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.713224 (E_RNA) where: Base-Base interactions energy: -245.883 where: short stacking energy: -105.548 Base-Backbone interact. energy: -0.113 local terms energy: -96.717512 where: bonds (distance) C4'-P energy: -15.246 bonds (distance) P-C4' energy: -13.444 flat angles C4'-P-C4' energy: -21.240 flat angles P-C4'-P energy: -16.732 tors. eta vs tors. theta energy: -30.056 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: 4 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -338.942172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.942172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.240143 (E_RNA) where: Base-Base interactions energy: -233.340 where: short stacking energy: -105.385 Base-Backbone interact. energy: 0.539 local terms energy: -106.438865 where: bonds (distance) C4'-P energy: -20.907 bonds (distance) P-C4' energy: -21.098 flat angles C4'-P-C4' energy: -19.422 flat angles P-C4'-P energy: -15.991 tors. eta vs tors. theta energy: -29.022 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -412.692991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.692991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.896594 (E_RNA) where: Base-Base interactions energy: -282.305 where: short stacking energy: -128.554 Base-Backbone interact. energy: -0.683 local terms energy: -129.908805 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -25.011 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -36.639 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: 10 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -403.368997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.368997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.753506 (E_RNA) where: Base-Base interactions energy: -281.761 where: short stacking energy: -131.372 Base-Backbone interact. energy: -1.655 local terms energy: -120.337560 where: bonds (distance) C4'-P energy: -16.407 bonds (distance) P-C4' energy: -22.935 flat angles C4'-P-C4' energy: -26.359 flat angles P-C4'-P energy: -16.643 tors. eta vs tors. theta energy: -37.994 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: 7 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -420.010885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.010885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.123816 (E_RNA) where: Base-Base interactions energy: -287.673 where: short stacking energy: -125.689 Base-Backbone interact. energy: -0.280 local terms energy: -132.170821 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -21.303 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: -38.320 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -384.522899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.522899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.985387 (E_RNA) where: Base-Base interactions energy: -264.796 where: short stacking energy: -119.304 Base-Backbone interact. energy: -0.465 local terms energy: -119.724068 where: bonds (distance) C4'-P energy: -20.316 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -21.839 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -35.649 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: 5 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -396.110580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.110580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.038656 (E_RNA) where: Base-Base interactions energy: -274.532 where: short stacking energy: -125.213 Base-Backbone interact. energy: -0.044 local terms energy: -122.462790 where: bonds (distance) C4'-P energy: -15.352 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -26.606 flat angles P-C4'-P energy: -18.507 tors. eta vs tors. theta energy: -38.732 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -367.796015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.796015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.290720 (E_RNA) where: Base-Base interactions energy: -247.513 where: short stacking energy: -122.095 Base-Backbone interact. energy: -0.641 local terms energy: -120.136903 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -19.370 flat angles C4'-P-C4' energy: -22.699 flat angles P-C4'-P energy: -15.644 tors. eta vs tors. theta energy: -39.253 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: 216 Temperature: 1.200000 Total energy: -363.029307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.029307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.587241 (E_RNA) where: Base-Base interactions energy: -257.318 where: short stacking energy: -114.916 Base-Backbone interact. energy: 5.327 local terms energy: -111.596583 where: bonds (distance) C4'-P energy: -21.102 bonds (distance) P-C4' energy: -16.880 flat angles C4'-P-C4' energy: -24.015 flat angles P-C4'-P energy: -18.009 tors. eta vs tors. theta energy: -31.590 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: 3 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -364.675358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.675358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.906191 (E_RNA) where: Base-Base interactions energy: -256.371 where: short stacking energy: -107.665 Base-Backbone interact. energy: -0.170 local terms energy: -108.365687 where: bonds (distance) C4'-P energy: -21.400 bonds (distance) P-C4' energy: -10.109 flat angles C4'-P-C4' energy: -24.505 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -33.052 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: 4 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -337.786427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.786427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.182463 (E_RNA) where: Base-Base interactions energy: -226.864 where: short stacking energy: -93.739 Base-Backbone interact. energy: -0.688 local terms energy: -110.630047 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -27.961 flat angles C4'-P-C4' energy: -22.748 flat angles P-C4'-P energy: -15.341 tors. eta vs tors. theta energy: -23.677 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: 216 Temperature: 1.350000 Total energy: -328.126197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.126197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.632622 (E_RNA) where: Base-Base interactions energy: -230.653 where: short stacking energy: -94.317 Base-Backbone interact. energy: -1.264 local terms energy: -96.715186 where: bonds (distance) C4'-P energy: -21.073 bonds (distance) P-C4' energy: -20.722 flat angles C4'-P-C4' energy: -21.286 flat angles P-C4'-P energy: -7.085 tors. eta vs tors. theta energy: -26.550 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: 1, replica: 9 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -411.997107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.997107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.198370 (E_RNA) where: Base-Base interactions energy: -276.258 where: short stacking energy: -122.989 Base-Backbone interact. energy: -0.822 local terms energy: -135.117853 where: bonds (distance) C4'-P energy: -21.413 bonds (distance) P-C4' energy: -25.465 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -39.010 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -408.235914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.235914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.469866 (E_RNA) where: Base-Base interactions energy: -277.599 where: short stacking energy: -119.086 Base-Backbone interact. energy: -1.347 local terms energy: -129.524080 where: bonds (distance) C4'-P energy: -28.104 bonds (distance) P-C4' energy: -23.486 flat angles C4'-P-C4' energy: -25.325 flat angles P-C4'-P energy: -17.657 tors. eta vs tors. theta energy: -34.952 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: 217 Temperature: 1.000000 Total energy: -398.822939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.822939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.048226 (E_RNA) where: Base-Base interactions energy: -274.020 where: short stacking energy: -132.723 Base-Backbone interact. energy: -0.160 local terms energy: -124.868650 where: bonds (distance) C4'-P energy: -18.643 bonds (distance) P-C4' energy: -24.043 flat angles C4'-P-C4' energy: -25.745 flat angles P-C4'-P energy: -17.875 tors. eta vs tors. theta energy: -38.562 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: 5 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -401.248165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.248165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.629160 (E_RNA) where: Base-Base interactions energy: -275.387 where: short stacking energy: -118.063 Base-Backbone interact. energy: -0.002 local terms energy: -126.241016 where: bonds (distance) C4'-P energy: -19.287 bonds (distance) P-C4' energy: -27.658 flat angles C4'-P-C4' energy: -26.664 flat angles P-C4'-P energy: -17.539 tors. eta vs tors. theta energy: -35.092 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -395.688619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.688619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.983777 (E_RNA) where: Base-Base interactions energy: -275.821 where: short stacking energy: -123.961 Base-Backbone interact. energy: -0.364 local terms energy: -119.798261 where: bonds (distance) C4'-P energy: -22.664 bonds (distance) P-C4' energy: -23.997 flat angles C4'-P-C4' energy: -18.914 flat angles P-C4'-P energy: -15.151 tors. eta vs tors. theta energy: -39.072 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -364.662928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.662928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.835789 (E_RNA) where: Base-Base interactions energy: -255.464 where: short stacking energy: -105.430 Base-Backbone interact. energy: -0.089 local terms energy: -109.282457 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -14.310 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -31.496 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: 6 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -356.965103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.965103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.587451 (E_RNA) where: Base-Base interactions energy: -249.185 where: short stacking energy: -110.492 Base-Backbone interact. energy: -0.031 local terms energy: -108.371400 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -23.519 flat angles C4'-P-C4' energy: -20.485 flat angles P-C4'-P energy: -13.705 tors. eta vs tors. theta energy: -25.915 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -335.092575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.092575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.303472 (E_RNA) where: Base-Base interactions energy: -235.023 where: short stacking energy: -102.733 Base-Backbone interact. energy: -0.057 local terms energy: -100.223205 where: bonds (distance) C4'-P energy: -15.862 bonds (distance) P-C4' energy: -24.276 flat angles C4'-P-C4' energy: -22.255 flat angles P-C4'-P energy: -9.343 tors. eta vs tors. theta energy: -28.487 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: 3 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -347.660493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.660493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.776129 (E_RNA) where: Base-Base interactions energy: -243.178 where: short stacking energy: -103.990 Base-Backbone interact. energy: -0.356 local terms energy: -104.242171 where: bonds (distance) C4'-P energy: -18.170 bonds (distance) P-C4' energy: -23.040 flat angles C4'-P-C4' energy: -19.754 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: -25.564 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: 217 Temperature: 1.350000 Total energy: -333.751244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.751244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.485564 (E_RNA) where: Base-Base interactions energy: -236.603 where: short stacking energy: -95.650 Base-Backbone interact. energy: -0.335 local terms energy: -97.547252 where: bonds (distance) C4'-P energy: -18.039 bonds (distance) P-C4' energy: -16.893 flat angles C4'-P-C4' energy: -21.734 flat angles P-C4'-P energy: -15.230 tors. eta vs tors. theta energy: -25.651 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -413.277248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.277248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.495380 (E_RNA) where: Base-Base interactions energy: -283.394 where: short stacking energy: -126.187 Base-Backbone interact. energy: -0.103 local terms energy: -129.998579 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -23.889 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -35.951 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -409.431108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.431108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.731254 (E_RNA) where: Base-Base interactions energy: -279.589 where: short stacking energy: -122.525 Base-Backbone interact. energy: -0.575 local terms energy: -129.567632 where: bonds (distance) C4'-P energy: -25.710 bonds (distance) P-C4' energy: -23.966 flat angles C4'-P-C4' energy: -24.916 flat angles P-C4'-P energy: -18.096 tors. eta vs tors. theta energy: -36.880 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -404.397804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.397804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.098569 (E_RNA) where: Base-Base interactions energy: -284.401 where: short stacking energy: -132.744 Base-Backbone interact. energy: -0.013 local terms energy: -120.683871 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -17.561 flat angles C4'-P-C4' energy: -25.116 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -35.657 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -398.868761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.868761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.146326 (E_RNA) where: Base-Base interactions energy: -274.855 where: short stacking energy: -120.970 Base-Backbone interact. energy: -0.035 local terms energy: -124.256215 where: bonds (distance) C4'-P energy: -21.045 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -25.054 flat angles P-C4'-P energy: -13.567 tors. eta vs tors. theta energy: -38.692 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: 1 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -371.333104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.333104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.574767 (E_RNA) where: Base-Base interactions energy: -249.647 where: short stacking energy: -113.249 Base-Backbone interact. energy: 0.141 local terms energy: -122.068233 where: bonds (distance) C4'-P energy: -24.535 bonds (distance) P-C4' energy: -22.631 flat angles C4'-P-C4' energy: -27.892 flat angles P-C4'-P energy: -14.208 tors. eta vs tors. theta energy: -32.803 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: 2 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -367.396314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.396314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.539266 (E_RNA) where: Base-Base interactions energy: -256.169 where: short stacking energy: -108.916 Base-Backbone interact. energy: -0.780 local terms energy: -110.589891 where: bonds (distance) C4'-P energy: -17.692 bonds (distance) P-C4' energy: -21.592 flat angles C4'-P-C4' energy: -21.150 flat angles P-C4'-P energy: -14.953 tors. eta vs tors. theta energy: -35.203 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: 218 Temperature: 1.200000 Total energy: -351.652686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.652686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.839838 (E_RNA) where: Base-Base interactions energy: -245.399 where: short stacking energy: -97.224 Base-Backbone interact. energy: 0.945 local terms energy: -107.385815 where: bonds (distance) C4'-P energy: -23.073 bonds (distance) P-C4' energy: -21.400 flat angles C4'-P-C4' energy: -22.459 flat angles P-C4'-P energy: -14.032 tors. eta vs tors. theta energy: -26.421 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -350.478105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.478105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.614339 (E_RNA) where: Base-Base interactions energy: -249.512 where: short stacking energy: -106.511 Base-Backbone interact. energy: -0.755 local terms energy: -100.347268 where: bonds (distance) C4'-P energy: -20.763 bonds (distance) P-C4' energy: -17.001 flat angles C4'-P-C4' energy: -23.029 flat angles P-C4'-P energy: -10.703 tors. eta vs tors. theta energy: -28.851 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: 9, replica: 8 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -336.426543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.426543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.910787 (E_RNA) where: Base-Base interactions energy: -225.670 where: short stacking energy: -92.971 Base-Backbone interact. energy: -0.129 local terms energy: -111.112250 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -21.669 flat angles P-C4'-P energy: -14.603 tors. eta vs tors. theta energy: -27.947 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -350.028484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.028484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.427923 (E_RNA) where: Base-Base interactions energy: -241.747 where: short stacking energy: -112.185 Base-Backbone interact. energy: -0.276 local terms energy: -108.405829 where: bonds (distance) C4'-P energy: -18.002 bonds (distance) P-C4' energy: -17.497 flat angles C4'-P-C4' energy: -22.238 flat angles P-C4'-P energy: -17.213 tors. eta vs tors. theta energy: -33.457 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: 1, replica: 10 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -413.996542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.996542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.290573 (E_RNA) where: Base-Base interactions energy: -289.544 where: short stacking energy: -121.896 Base-Backbone interact. energy: -0.629 local terms energy: -124.117888 where: bonds (distance) C4'-P energy: -23.073 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -25.839 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -30.379 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -406.796167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.796167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.121282 (E_RNA) where: Base-Base interactions energy: -274.413 where: short stacking energy: -127.081 Base-Backbone interact. energy: -0.427 local terms energy: -132.281796 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -26.244 flat angles C4'-P-C4' energy: -24.866 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -40.456 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -409.979465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.979465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.186872 (E_RNA) where: Base-Base interactions energy: -280.026 where: short stacking energy: -120.434 Base-Backbone interact. energy: -1.288 local terms energy: -128.873421 where: bonds (distance) C4'-P energy: -26.319 bonds (distance) P-C4' energy: -20.900 flat angles C4'-P-C4' energy: -25.456 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -37.198 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -377.646459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.646459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.778345 (E_RNA) where: Base-Base interactions energy: -259.456 where: short stacking energy: -110.260 Base-Backbone interact. energy: -0.697 local terms energy: -117.624981 where: bonds (distance) C4'-P energy: -21.380 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -23.898 flat angles P-C4'-P energy: -18.938 tors. eta vs tors. theta energy: -29.552 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: 7 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -383.301483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.301483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.590452 (E_RNA) where: Base-Base interactions energy: -256.735 where: short stacking energy: -116.991 Base-Backbone interact. energy: -0.132 local terms energy: -126.723794 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -22.807 flat angles C4'-P-C4' energy: -27.732 flat angles P-C4'-P energy: -18.252 tors. eta vs tors. theta energy: -37.949 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: 4 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -371.226415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.226415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.473670 (E_RNA) where: Base-Base interactions energy: -266.934 where: short stacking energy: -120.064 Base-Backbone interact. energy: -1.711 local terms energy: -102.828710 where: bonds (distance) C4'-P energy: -20.681 bonds (distance) P-C4' energy: -15.800 flat angles C4'-P-C4' energy: -24.132 flat angles P-C4'-P energy: -14.316 tors. eta vs tors. theta energy: -27.900 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -363.055528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.055528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.270505 (E_RNA) where: Base-Base interactions energy: -244.822 where: short stacking energy: -108.308 Base-Backbone interact. energy: -0.256 local terms energy: -118.192977 where: bonds (distance) C4'-P energy: -22.895 bonds (distance) P-C4' energy: -20.460 flat angles C4'-P-C4' energy: -24.473 flat angles P-C4'-P energy: -16.517 tors. eta vs tors. theta energy: -33.848 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: 8 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -347.213204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.213204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.759974 (E_RNA) where: Base-Base interactions energy: -239.365 where: short stacking energy: -107.291 Base-Backbone interact. energy: -0.885 local terms energy: -107.510153 where: bonds (distance) C4'-P energy: -17.610 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -19.758 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -28.262 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: 6 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -331.942046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.942046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.366120 (E_RNA) where: Base-Base interactions energy: -233.713 where: short stacking energy: -98.743 Base-Backbone interact. energy: -1.164 local terms energy: -97.489182 where: bonds (distance) C4'-P energy: -21.873 bonds (distance) P-C4' energy: -17.916 flat angles C4'-P-C4' energy: -21.000 flat angles P-C4'-P energy: -11.548 tors. eta vs tors. theta energy: -25.152 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: 3 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -327.902181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.902181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.223744 (E_RNA) where: Base-Base interactions energy: -234.589 where: short stacking energy: -99.940 Base-Backbone interact. energy: -0.608 local terms energy: -93.026582 where: bonds (distance) C4'-P energy: -20.124 bonds (distance) P-C4' energy: -7.927 flat angles C4'-P-C4' energy: -19.963 flat angles P-C4'-P energy: -17.636 tors. eta vs tors. theta energy: -27.376 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: 5 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -414.747484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.747484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.957033 (E_RNA) where: Base-Base interactions energy: -285.763 where: short stacking energy: -125.131 Base-Backbone interact. energy: -0.137 local terms energy: -129.057082 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -22.599 flat angles C4'-P-C4' energy: -25.922 flat angles P-C4'-P energy: -17.842 tors. eta vs tors. theta energy: -39.295 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -413.927311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.927311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.164411 (E_RNA) where: Base-Base interactions energy: -283.140 where: short stacking energy: -127.057 Base-Backbone interact. energy: -0.693 local terms energy: -130.330743 where: bonds (distance) C4'-P energy: -19.512 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -35.436 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -389.495312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.495312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.622690 (E_RNA) where: Base-Base interactions energy: -270.435 where: short stacking energy: -112.205 Base-Backbone interact. energy: -0.787 local terms energy: -118.401491 where: bonds (distance) C4'-P energy: -20.733 bonds (distance) P-C4' energy: -20.014 flat angles C4'-P-C4' energy: -24.594 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -31.343 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: 1 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -385.203599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.203599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.396212 (E_RNA) where: Base-Base interactions energy: -262.286 where: short stacking energy: -118.068 Base-Backbone interact. energy: -0.288 local terms energy: -122.822778 where: bonds (distance) C4'-P energy: -18.036 bonds (distance) P-C4' energy: -22.832 flat angles C4'-P-C4' energy: -26.321 flat angles P-C4'-P energy: -19.922 tors. eta vs tors. theta energy: -35.711 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: 4 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -383.612764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.612764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.108407 (E_RNA) where: Base-Base interactions energy: -258.647 where: short stacking energy: -119.231 Base-Backbone interact. energy: -0.193 local terms energy: -125.268810 where: bonds (distance) C4'-P energy: -20.364 bonds (distance) P-C4' energy: -23.879 flat angles C4'-P-C4' energy: -22.645 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -37.035 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -371.591256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.591256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.743050 (E_RNA) where: Base-Base interactions energy: -257.190 where: short stacking energy: -113.898 Base-Backbone interact. energy: -0.122 local terms energy: -114.431612 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -22.357 flat angles C4'-P-C4' energy: -24.515 flat angles P-C4'-P energy: -15.375 tors. eta vs tors. theta energy: -30.058 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: 2 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -360.832375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.832375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.989851 (E_RNA) where: Base-Base interactions energy: -240.682 where: short stacking energy: -104.897 Base-Backbone interact. energy: -0.024 local terms energy: -120.283377 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -25.072 flat angles P-C4'-P energy: -16.514 tors. eta vs tors. theta energy: -29.158 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: 220 Temperature: 1.250000 Total energy: -344.096481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.096481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.957863 (E_RNA) where: Base-Base interactions energy: -239.743 where: short stacking energy: -101.766 Base-Backbone interact. energy: -0.283 local terms energy: -104.931679 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -19.834 flat angles C4'-P-C4' energy: -28.435 flat angles P-C4'-P energy: -10.413 tors. eta vs tors. theta energy: -24.454 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: 9, replica: 3 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -352.944149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.944149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.021758 (E_RNA) where: Base-Base interactions energy: -237.758 where: short stacking energy: -94.800 Base-Backbone interact. energy: -0.148 local terms energy: -115.115951 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -20.486 flat angles C4'-P-C4' energy: -24.249 flat angles P-C4'-P energy: -18.371 tors. eta vs tors. theta energy: -26.351 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: 6 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -328.483080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.483080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.576712 (E_RNA) where: Base-Base interactions energy: -236.342 where: short stacking energy: -93.079 Base-Backbone interact. energy: -1.190 local terms energy: -91.044141 where: bonds (distance) C4'-P energy: -13.926 bonds (distance) P-C4' energy: -19.283 flat angles C4'-P-C4' energy: -23.991 flat angles P-C4'-P energy: -8.130 tors. eta vs tors. theta energy: -25.714 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: 5 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -421.943169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.943169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.150518 (E_RNA) where: Base-Base interactions energy: -290.868 where: short stacking energy: -128.779 Base-Backbone interact. energy: -0.123 local terms energy: -131.159615 where: bonds (distance) C4'-P energy: -25.952 bonds (distance) P-C4' energy: -23.212 flat angles C4'-P-C4' energy: -27.351 flat angles P-C4'-P energy: -17.969 tors. eta vs tors. theta energy: -36.675 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -409.798136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.798136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.062654 (E_RNA) where: Base-Base interactions energy: -279.845 where: short stacking energy: -127.558 Base-Backbone interact. energy: -0.382 local terms energy: -129.835630 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -23.036 flat angles C4'-P-C4' energy: -26.688 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -36.418 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -400.229893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.229893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.298561 (E_RNA) where: Base-Base interactions energy: -266.185 where: short stacking energy: -120.647 Base-Backbone interact. energy: -0.576 local terms energy: -133.537436 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -26.357 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -36.841 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -393.726398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.726398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.730245 (E_RNA) where: Base-Base interactions energy: -271.877 where: short stacking energy: -119.029 Base-Backbone interact. energy: -0.003 local terms energy: -121.849685 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -18.143 flat angles C4'-P-C4' energy: -25.182 flat angles P-C4'-P energy: -16.922 tors. eta vs tors. theta energy: -38.684 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: 1 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -386.415604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.415604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.926179 (E_RNA) where: Base-Base interactions energy: -264.581 where: short stacking energy: -123.581 Base-Backbone interact. energy: -0.330 local terms energy: -122.015011 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -22.216 flat angles P-C4'-P energy: -15.088 tors. eta vs tors. theta energy: -38.624 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: 2 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -369.511147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.511147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.736564 (E_RNA) where: Base-Base interactions energy: -251.732 where: short stacking energy: -118.892 Base-Backbone interact. energy: -0.524 local terms energy: -117.480527 where: bonds (distance) C4'-P energy: -19.474 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -23.217 flat angles P-C4'-P energy: -16.505 tors. eta vs tors. theta energy: -33.038 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -376.229634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.229634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.591047 (E_RNA) where: Base-Base interactions energy: -256.893 where: short stacking energy: -119.193 Base-Backbone interact. energy: -0.003 local terms energy: -119.694868 where: bonds (distance) C4'-P energy: -20.382 bonds (distance) P-C4' energy: -21.844 flat angles C4'-P-C4' energy: -23.648 flat angles P-C4'-P energy: -16.911 tors. eta vs tors. theta energy: -36.910 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: 3 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -364.239602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.239602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.622581 (E_RNA) where: Base-Base interactions energy: -259.244 where: short stacking energy: -115.034 Base-Backbone interact. energy: -0.633 local terms energy: -104.745515 where: bonds (distance) C4'-P energy: -18.479 bonds (distance) P-C4' energy: -21.466 flat angles C4'-P-C4' energy: -19.892 flat angles P-C4'-P energy: -11.095 tors. eta vs tors. theta energy: -33.813 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: 8 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -326.107123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.107123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.118235 (E_RNA) where: Base-Base interactions energy: -237.132 where: short stacking energy: -106.634 Base-Backbone interact. energy: -0.167 local terms energy: -88.818754 where: bonds (distance) C4'-P energy: -15.099 bonds (distance) P-C4' energy: -19.672 flat angles C4'-P-C4' energy: -16.057 flat angles P-C4'-P energy: -13.544 tors. eta vs tors. theta energy: -24.447 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: 10, replica: 6 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -332.441629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.441629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.682561 (E_RNA) where: Base-Base interactions energy: -223.746 where: short stacking energy: -90.947 Base-Backbone interact. energy: -0.246 local terms energy: -108.691413 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -19.064 flat angles C4'-P-C4' energy: -20.148 flat angles P-C4'-P energy: -14.879 tors. eta vs tors. theta energy: -31.517 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: 5 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -422.782615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.782615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.886326 (E_RNA) where: Base-Base interactions energy: -293.146 where: short stacking energy: -132.888 Base-Backbone interact. energy: -0.153 local terms energy: -129.587726 where: bonds (distance) C4'-P energy: -20.087 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -26.929 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -33.489 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: 9 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -416.609062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.609062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.943331 (E_RNA) where: Base-Base interactions energy: -283.944 where: short stacking energy: -129.833 Base-Backbone interact. energy: -2.716 local terms energy: -130.282817 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -26.717 flat angles P-C4'-P energy: -15.956 tors. eta vs tors. theta energy: -38.446 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -402.175368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.175368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.495068 (E_RNA) where: Base-Base interactions energy: -277.971 where: short stacking energy: -128.229 Base-Backbone interact. energy: -0.010 local terms energy: -124.514207 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -21.612 flat angles C4'-P-C4' energy: -25.370 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: -35.520 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: 222 Temperature: 1.050000 Total energy: -392.211002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.211002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.493126 (E_RNA) where: Base-Base interactions energy: -265.390 where: short stacking energy: -119.698 Base-Backbone interact. energy: -0.814 local terms energy: -126.289303 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -18.157 flat angles C4'-P-C4' energy: -26.905 flat angles P-C4'-P energy: -20.213 tors. eta vs tors. theta energy: -37.422 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -371.152515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.152515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.212892 (E_RNA) where: Base-Base interactions energy: -256.611 where: short stacking energy: -117.505 Base-Backbone interact. energy: -0.081 local terms energy: -114.520772 where: bonds (distance) C4'-P energy: -17.921 bonds (distance) P-C4' energy: -18.988 flat angles C4'-P-C4' energy: -25.143 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -33.140 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -359.051569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.051569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.538001 (E_RNA) where: Base-Base interactions energy: -237.743 where: short stacking energy: -104.964 Base-Backbone interact. energy: -0.016 local terms energy: -121.779044 where: bonds (distance) C4'-P energy: -21.997 bonds (distance) P-C4' energy: -22.829 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -14.831 tors. eta vs tors. theta energy: -33.623 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -380.347581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.347581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.508324 (E_RNA) where: Base-Base interactions energy: -259.152 where: short stacking energy: -115.835 Base-Backbone interact. energy: -0.310 local terms energy: -121.047147 where: bonds (distance) C4'-P energy: -19.144 bonds (distance) P-C4' energy: -26.713 flat angles C4'-P-C4' energy: -25.997 flat angles P-C4'-P energy: -17.613 tors. eta vs tors. theta energy: -31.580 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -361.023277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.023277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.267761 (E_RNA) where: Base-Base interactions energy: -261.467 where: short stacking energy: -107.320 Base-Backbone interact. energy: -0.012 local terms energy: -99.789056 where: bonds (distance) C4'-P energy: -10.016 bonds (distance) P-C4' energy: -20.075 flat angles C4'-P-C4' energy: -19.614 flat angles P-C4'-P energy: -14.866 tors. eta vs tors. theta energy: -35.217 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: 8 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -345.360453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.360453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.670302 (E_RNA) where: Base-Base interactions energy: -229.824 where: short stacking energy: -96.476 Base-Backbone interact. energy: -0.794 local terms energy: -115.052049 where: bonds (distance) C4'-P energy: -23.587 bonds (distance) P-C4' energy: -23.784 flat angles C4'-P-C4' energy: -25.714 flat angles P-C4'-P energy: -13.054 tors. eta vs tors. theta energy: -28.913 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: 6 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -334.693026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.693026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.204415 (E_RNA) where: Base-Base interactions energy: -225.931 where: short stacking energy: -98.371 Base-Backbone interact. energy: -0.557 local terms energy: -108.717020 where: bonds (distance) C4'-P energy: -19.811 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -24.815 flat angles P-C4'-P energy: -17.247 tors. eta vs tors. theta energy: -21.649 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -414.615513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.615513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.104654 (E_RNA) where: Base-Base interactions energy: -282.049 where: short stacking energy: -132.297 Base-Backbone interact. energy: -0.422 local terms energy: -132.633948 where: bonds (distance) C4'-P energy: -25.723 bonds (distance) P-C4' energy: -26.897 flat angles C4'-P-C4' energy: -26.306 flat angles P-C4'-P energy: -18.076 tors. eta vs tors. theta energy: -35.631 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: 2, replica: 4 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -407.762477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.762477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.144926 (E_RNA) where: Base-Base interactions energy: -277.157 where: short stacking energy: -123.909 Base-Backbone interact. energy: -0.421 local terms energy: -130.566379 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -19.861 flat angles C4'-P-C4' energy: -26.995 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -36.971 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: 9 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -410.915131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.915131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.971531 (E_RNA) where: Base-Base interactions energy: -273.992 where: short stacking energy: -124.952 Base-Backbone interact. energy: -0.159 local terms energy: -136.820540 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -25.715 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -39.543 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -399.866376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.866376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.179728 (E_RNA) where: Base-Base interactions energy: -272.986 where: short stacking energy: -116.208 Base-Backbone interact. energy: -0.689 local terms energy: -126.504729 where: bonds (distance) C4'-P energy: -22.121 bonds (distance) P-C4' energy: -21.401 flat angles C4'-P-C4' energy: -27.567 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -34.291 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -366.017944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.017944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.111328 (E_RNA) where: Base-Base interactions energy: -253.442 where: short stacking energy: -114.639 Base-Backbone interact. energy: -0.122 local terms energy: -112.547769 where: bonds (distance) C4'-P energy: -18.301 bonds (distance) P-C4' energy: -24.858 flat angles C4'-P-C4' energy: -20.726 flat angles P-C4'-P energy: -17.720 tors. eta vs tors. theta energy: -30.943 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: 7 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -383.015380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.015380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.262309 (E_RNA) where: Base-Base interactions energy: -267.659 where: short stacking energy: -122.848 Base-Backbone interact. energy: 0.824 local terms energy: -116.427068 where: bonds (distance) C4'-P energy: -22.213 bonds (distance) P-C4' energy: -20.775 flat angles C4'-P-C4' energy: -22.271 flat angles P-C4'-P energy: -17.534 tors. eta vs tors. theta energy: -33.635 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -352.131431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.131431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.241043 (E_RNA) where: Base-Base interactions energy: -246.788 where: short stacking energy: -106.980 Base-Backbone interact. energy: -0.364 local terms energy: -105.089248 where: bonds (distance) C4'-P energy: -18.200 bonds (distance) P-C4' energy: -20.468 flat angles C4'-P-C4' energy: -24.491 flat angles P-C4'-P energy: -15.308 tors. eta vs tors. theta energy: -26.622 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -347.001999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.001999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.641503 (E_RNA) where: Base-Base interactions energy: -237.252 where: short stacking energy: -109.128 Base-Backbone interact. energy: -0.071 local terms energy: -110.317959 where: bonds (distance) C4'-P energy: -14.751 bonds (distance) P-C4' energy: -24.624 flat angles C4'-P-C4' energy: -20.867 flat angles P-C4'-P energy: -19.074 tors. eta vs tors. theta energy: -31.002 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: 9, replica: 3 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -331.032900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.032900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.146280 (E_RNA) where: Base-Base interactions energy: -230.555 where: short stacking energy: -97.901 Base-Backbone interact. energy: -0.234 local terms energy: -101.356866 where: bonds (distance) C4'-P energy: -24.975 bonds (distance) P-C4' energy: -16.530 flat angles C4'-P-C4' energy: -19.674 flat angles P-C4'-P energy: -17.127 tors. eta vs tors. theta energy: -23.052 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -335.458046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.458046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.589171 (E_RNA) where: Base-Base interactions energy: -227.909 where: short stacking energy: -97.173 Base-Backbone interact. energy: -0.282 local terms energy: -107.397842 where: bonds (distance) C4'-P energy: -21.089 bonds (distance) P-C4' energy: -24.406 flat angles C4'-P-C4' energy: -20.157 flat angles P-C4'-P energy: -16.249 tors. eta vs tors. theta energy: -25.496 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: 1, replica: 5 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -416.377728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.377728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.739413 (E_RNA) where: Base-Base interactions energy: -281.862 where: short stacking energy: -120.345 Base-Backbone interact. energy: -1.978 local terms energy: -132.899795 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -24.165 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -35.853 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: 2, replica: 4 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -397.243132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.243132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.500322 (E_RNA) where: Base-Base interactions energy: -273.339 where: short stacking energy: -126.420 Base-Backbone interact. energy: 0.911 local terms energy: -125.072017 where: bonds (distance) C4'-P energy: -25.053 bonds (distance) P-C4' energy: -19.061 flat angles C4'-P-C4' energy: -27.209 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -34.978 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -384.176355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.176355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.554239 (E_RNA) where: Base-Base interactions energy: -265.458 where: short stacking energy: -103.025 Base-Backbone interact. energy: -1.283 local terms energy: -117.813584 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -27.375 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -23.441 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -395.195519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.195519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.492072 (E_RNA) where: Base-Base interactions energy: -271.159 where: short stacking energy: -119.334 Base-Backbone interact. energy: -0.842 local terms energy: -123.490385 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -22.358 flat angles P-C4'-P energy: -16.627 tors. eta vs tors. theta energy: -36.286 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: 5, replica: 7 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -376.781259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.781259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.801400 (E_RNA) where: Base-Base interactions energy: -255.876 where: short stacking energy: -112.591 Base-Backbone interact. energy: -0.708 local terms energy: -121.216942 where: bonds (distance) C4'-P energy: -20.297 bonds (distance) P-C4' energy: -21.671 flat angles C4'-P-C4' energy: -26.057 flat angles P-C4'-P energy: -15.580 tors. eta vs tors. theta energy: -37.611 Dist. restrs. and SS energy: 1.020 (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: 10 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -358.870636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.870636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.002946 (E_RNA) where: Base-Base interactions energy: -245.363 where: short stacking energy: -109.139 Base-Backbone interact. energy: -0.498 local terms energy: -113.142231 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -14.723 flat angles C4'-P-C4' energy: -26.051 flat angles P-C4'-P energy: -15.858 tors. eta vs tors. theta energy: -32.906 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: 8 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -372.574469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.574469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.886023 (E_RNA) where: Base-Base interactions energy: -261.933 where: short stacking energy: -120.932 Base-Backbone interact. energy: -0.005 local terms energy: -110.947852 where: bonds (distance) C4'-P energy: -18.191 bonds (distance) P-C4' energy: -21.239 flat angles C4'-P-C4' energy: -21.122 flat angles P-C4'-P energy: -9.786 tors. eta vs tors. theta energy: -40.610 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -353.557890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.557890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.578319 (E_RNA) where: Base-Base interactions energy: -237.937 where: short stacking energy: -105.043 Base-Backbone interact. energy: -0.091 local terms energy: -115.550340 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -18.329 flat angles C4'-P-C4' energy: -26.554 flat angles P-C4'-P energy: -17.839 tors. eta vs tors. theta energy: -32.158 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: 6 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -338.612502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.612502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.044163 (E_RNA) where: Base-Base interactions energy: -235.171 where: short stacking energy: -98.362 Base-Backbone interact. energy: -0.391 local terms energy: -103.482115 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -22.728 flat angles C4'-P-C4' energy: -24.176 flat angles P-C4'-P energy: -14.434 tors. eta vs tors. theta energy: -19.698 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -333.006002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.006002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.499976 (E_RNA) where: Base-Base interactions energy: -235.841 where: short stacking energy: -104.480 Base-Backbone interact. energy: -0.645 local terms energy: -97.013318 where: bonds (distance) C4'-P energy: -18.684 bonds (distance) P-C4' energy: -20.194 flat angles C4'-P-C4' energy: -13.777 flat angles P-C4'-P energy: -13.327 tors. eta vs tors. theta energy: -31.031 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -435.497940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.497940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.604986 (E_RNA) where: Base-Base interactions energy: -296.556 where: short stacking energy: -137.208 Base-Backbone interact. energy: -0.988 local terms energy: -138.060903 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -28.845 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -38.995 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: 2, replica: 2 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -406.948761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.948761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.049924 (E_RNA) where: Base-Base interactions energy: -286.751 where: short stacking energy: -125.230 Base-Backbone interact. energy: -0.266 local terms energy: -120.032962 where: bonds (distance) C4'-P energy: -18.141 bonds (distance) P-C4' energy: -21.925 flat angles C4'-P-C4' energy: -26.985 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: -34.483 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -398.587719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.587719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.631885 (E_RNA) where: Base-Base interactions energy: -273.289 where: short stacking energy: -124.749 Base-Backbone interact. energy: -0.388 local terms energy: -124.954336 where: bonds (distance) C4'-P energy: -23.848 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -26.240 flat angles P-C4'-P energy: -18.775 tors. eta vs tors. theta energy: -35.711 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -413.675289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.675289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.762868 (E_RNA) where: Base-Base interactions energy: -285.752 where: short stacking energy: -125.433 Base-Backbone interact. energy: -0.001 local terms energy: -128.010341 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -20.574 flat angles C4'-P-C4' energy: -27.768 flat angles P-C4'-P energy: -16.382 tors. eta vs tors. theta energy: -39.755 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: 7 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -372.106804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.106804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.227686 (E_RNA) where: Base-Base interactions energy: -255.487 where: short stacking energy: -105.124 Base-Backbone interact. energy: 0.135 local terms energy: -116.875785 where: bonds (distance) C4'-P energy: -22.270 bonds (distance) P-C4' energy: -21.885 flat angles C4'-P-C4' energy: -20.321 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -32.604 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: 225 Temperature: 1.150000 Total energy: -366.501477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.501477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.782754 (E_RNA) where: Base-Base interactions energy: -246.586 where: short stacking energy: -104.977 Base-Backbone interact. energy: -0.284 local terms energy: -119.912709 where: bonds (distance) C4'-P energy: -23.297 bonds (distance) P-C4' energy: -24.617 flat angles C4'-P-C4' energy: -25.221 flat angles P-C4'-P energy: -17.413 tors. eta vs tors. theta energy: -29.364 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: 10 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -358.816270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.816270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.048873 (E_RNA) where: Base-Base interactions energy: -242.493 where: short stacking energy: -109.996 Base-Backbone interact. energy: -0.001 local terms energy: -116.554464 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -21.408 flat angles C4'-P-C4' energy: -20.093 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -31.289 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -340.898292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.898292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.092689 (E_RNA) where: Base-Base interactions energy: -233.047 where: short stacking energy: -107.995 Base-Backbone interact. energy: -0.032 local terms energy: -108.013655 where: bonds (distance) C4'-P energy: -20.261 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -23.534 flat angles P-C4'-P energy: -14.761 tors. eta vs tors. theta energy: -25.066 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -341.102807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.102807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.622609 (E_RNA) where: Base-Base interactions energy: -238.057 where: short stacking energy: -99.593 Base-Backbone interact. energy: 0.110 local terms energy: -103.675923 where: bonds (distance) C4'-P energy: -18.663 bonds (distance) P-C4' energy: -23.686 flat angles C4'-P-C4' energy: -21.439 flat angles P-C4'-P energy: -16.804 tors. eta vs tors. theta energy: -23.084 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -334.995061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.995061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.563222 (E_RNA) where: Base-Base interactions energy: -234.473 where: short stacking energy: -85.644 Base-Backbone interact. energy: -0.080 local terms energy: -101.010154 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -17.583 flat angles C4'-P-C4' energy: -21.594 flat angles P-C4'-P energy: -12.568 tors. eta vs tors. theta energy: -26.671 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: 1, replica: 5 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -417.535001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.535001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.558783 (E_RNA) where: Base-Base interactions energy: -294.900 where: short stacking energy: -133.470 Base-Backbone interact. energy: -0.241 local terms energy: -122.417744 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -23.139 flat angles P-C4'-P energy: -15.518 tors. eta vs tors. theta energy: -36.194 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: 2 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -426.280151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.280151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.392832 (E_RNA) where: Base-Base interactions energy: -296.344 where: short stacking energy: -136.727 Base-Backbone interact. energy: -0.587 local terms energy: -129.461852 where: bonds (distance) C4'-P energy: -20.791 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -17.177 tors. eta vs tors. theta energy: -38.135 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -410.968093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.968093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.004970 (E_RNA) where: Base-Base interactions energy: -283.328 where: short stacking energy: -126.107 Base-Backbone interact. energy: -0.602 local terms energy: -127.075190 where: bonds (distance) C4'-P energy: -21.951 bonds (distance) P-C4' energy: -24.928 flat angles C4'-P-C4' energy: -26.072 flat angles P-C4'-P energy: -15.278 tors. eta vs tors. theta energy: -38.847 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -394.949996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.949996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.107833 (E_RNA) where: Base-Base interactions energy: -266.187 where: short stacking energy: -122.486 Base-Backbone interact. energy: -1.183 local terms energy: -127.737797 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -23.794 flat angles C4'-P-C4' energy: -24.698 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: -37.656 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: 8 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -383.547714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.547714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.673322 (E_RNA) where: Base-Base interactions energy: -265.104 where: short stacking energy: -126.234 Base-Backbone interact. energy: -0.212 local terms energy: -118.356627 where: bonds (distance) C4'-P energy: -21.024 bonds (distance) P-C4' energy: -25.147 flat angles C4'-P-C4' energy: -25.082 flat angles P-C4'-P energy: -13.103 tors. eta vs tors. theta energy: -34.001 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: 226 Temperature: 1.150000 Total energy: -375.433330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.433330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.718579 (E_RNA) where: Base-Base interactions energy: -258.224 where: short stacking energy: -114.180 Base-Backbone interact. energy: -0.008 local terms energy: -117.486956 where: bonds (distance) C4'-P energy: -19.487 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -25.165 flat angles P-C4'-P energy: -16.782 tors. eta vs tors. theta energy: -32.930 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -369.226954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.226954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.762081 (E_RNA) where: Base-Base interactions energy: -253.128 where: short stacking energy: -114.022 Base-Backbone interact. energy: 0.666 local terms energy: -117.299860 where: bonds (distance) C4'-P energy: -19.444 bonds (distance) P-C4' energy: -20.519 flat angles C4'-P-C4' energy: -24.425 flat angles P-C4'-P energy: -17.076 tors. eta vs tors. theta energy: -35.836 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: 8, replica: 10 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -337.614786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.614786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.038663 (E_RNA) where: Base-Base interactions energy: -222.390 where: short stacking energy: -91.927 Base-Backbone interact. energy: -0.827 local terms energy: -114.821900 where: bonds (distance) C4'-P energy: -22.713 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -23.418 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -24.933 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: 9, replica: 3 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -340.726680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.726680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.196068 (E_RNA) where: Base-Base interactions energy: -242.523 where: short stacking energy: -101.853 Base-Backbone interact. energy: -0.077 local terms energy: -98.596355 where: bonds (distance) C4'-P energy: -13.782 bonds (distance) P-C4' energy: -18.163 flat angles C4'-P-C4' energy: -20.757 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -28.649 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -327.869558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.869558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.024325 (E_RNA) where: Base-Base interactions energy: -216.195 where: short stacking energy: -100.809 Base-Backbone interact. energy: -0.029 local terms energy: -111.800794 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -20.404 flat angles C4'-P-C4' energy: -24.527 flat angles P-C4'-P energy: -15.397 tors. eta vs tors. theta energy: -29.105 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: 1, replica: 5 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -420.099252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.099252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.241045 (E_RNA) where: Base-Base interactions energy: -291.276 where: short stacking energy: -130.367 Base-Backbone interact. energy: -0.361 local terms energy: -128.603692 where: bonds (distance) C4'-P energy: -24.267 bonds (distance) P-C4' energy: -21.629 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -19.697 tors. eta vs tors. theta energy: -34.264 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: 4 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -404.331100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.331100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.482122 (E_RNA) where: Base-Base interactions energy: -277.523 where: short stacking energy: -116.186 Base-Backbone interact. energy: -0.454 local terms energy: -126.505085 where: bonds (distance) C4'-P energy: -21.091 bonds (distance) P-C4' energy: -26.588 flat angles C4'-P-C4' energy: -24.268 flat angles P-C4'-P energy: -19.139 tors. eta vs tors. theta energy: -35.420 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: 2 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -407.673589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.673589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.824479 (E_RNA) where: Base-Base interactions energy: -285.563 where: short stacking energy: -128.520 Base-Backbone interact. energy: -0.001 local terms energy: -122.261076 where: bonds (distance) C4'-P energy: -22.151 bonds (distance) P-C4' energy: -19.294 flat angles C4'-P-C4' energy: -24.836 flat angles P-C4'-P energy: -15.658 tors. eta vs tors. theta energy: -40.322 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -400.065668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.065668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.216019 (E_RNA) where: Base-Base interactions energy: -273.427 where: short stacking energy: -116.943 Base-Backbone interact. energy: -0.403 local terms energy: -126.386052 where: bonds (distance) C4'-P energy: -20.890 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -26.121 flat angles P-C4'-P energy: -13.879 tors. eta vs tors. theta energy: -39.019 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: 227 Temperature: 1.100000 Total energy: -386.682303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.682303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.853461 (E_RNA) where: Base-Base interactions energy: -262.768 where: short stacking energy: -121.245 Base-Backbone interact. energy: -0.002 local terms energy: -124.083130 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -27.008 flat angles P-C4'-P energy: -14.700 tors. eta vs tors. theta energy: -36.588 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: 6 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -376.185582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.185582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.575171 (E_RNA) where: Base-Base interactions energy: -261.821 where: short stacking energy: -121.391 Base-Backbone interact. energy: -0.081 local terms energy: -114.673133 where: bonds (distance) C4'-P energy: -22.502 bonds (distance) P-C4' energy: -14.801 flat angles C4'-P-C4' energy: -24.587 flat angles P-C4'-P energy: -18.233 tors. eta vs tors. theta energy: -34.551 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -365.343809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.343809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.740579 (E_RNA) where: Base-Base interactions energy: -248.701 where: short stacking energy: -110.470 Base-Backbone interact. energy: -0.046 local terms energy: -116.993032 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -18.224 flat angles C4'-P-C4' energy: -25.795 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: -33.237 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -354.986940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.986940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.594552 (E_RNA) where: Base-Base interactions energy: -244.441 where: short stacking energy: -110.217 Base-Backbone interact. energy: -0.188 local terms energy: -110.965682 where: bonds (distance) C4'-P energy: -19.459 bonds (distance) P-C4' energy: -22.095 flat angles C4'-P-C4' energy: -23.314 flat angles P-C4'-P energy: -17.377 tors. eta vs tors. theta energy: -28.721 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -329.246284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.246284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.687810 (E_RNA) where: Base-Base interactions energy: -223.797 where: short stacking energy: -102.167 Base-Backbone interact. energy: -0.390 local terms energy: -105.501343 where: bonds (distance) C4'-P energy: -18.958 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -21.249 flat angles P-C4'-P energy: -14.731 tors. eta vs tors. theta energy: -24.881 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: 10, replica: 1 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -332.214323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.214323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.885861 (E_RNA) where: Base-Base interactions energy: -230.183 where: short stacking energy: -96.389 Base-Backbone interact. energy: -0.616 local terms energy: -102.086949 where: bonds (distance) C4'-P energy: -20.498 bonds (distance) P-C4' energy: -17.534 flat angles C4'-P-C4' energy: -25.174 flat angles P-C4'-P energy: -12.001 tors. eta vs tors. theta energy: -26.880 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -417.550359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.550359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.820022 (E_RNA) where: Base-Base interactions energy: -285.123 where: short stacking energy: -128.758 Base-Backbone interact. energy: -0.515 local terms energy: -132.181903 where: bonds (distance) C4'-P energy: -20.360 bonds (distance) P-C4' energy: -24.981 flat angles C4'-P-C4' energy: -28.163 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -35.383 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -409.583621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.583621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.868490 (E_RNA) where: Base-Base interactions energy: -275.822 where: short stacking energy: -133.900 Base-Backbone interact. energy: -0.001 local terms energy: -134.045672 where: bonds (distance) C4'-P energy: -26.290 bonds (distance) P-C4' energy: -21.944 flat angles C4'-P-C4' energy: -25.295 flat angles P-C4'-P energy: -20.255 tors. eta vs tors. theta energy: -40.263 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: 228 Temperature: 1.000000 Total energy: -398.098654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.098654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.260732 (E_RNA) where: Base-Base interactions energy: -270.553 where: short stacking energy: -121.648 Base-Backbone interact. energy: -0.100 local terms energy: -127.607700 where: bonds (distance) C4'-P energy: -25.964 bonds (distance) P-C4' energy: -22.033 flat angles C4'-P-C4' energy: -20.892 flat angles P-C4'-P energy: -19.688 tors. eta vs tors. theta energy: -39.031 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: 228 Temperature: 1.050000 Total energy: -396.198036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.198036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.308717 (E_RNA) where: Base-Base interactions energy: -269.906 where: short stacking energy: -118.554 Base-Backbone interact. energy: -0.294 local terms energy: -126.108973 where: bonds (distance) C4'-P energy: -20.575 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -28.721 flat angles P-C4'-P energy: -17.868 tors. eta vs tors. theta energy: -35.128 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: 6 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -380.202363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.202363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.314592 (E_RNA) where: Base-Base interactions energy: -268.970 where: short stacking energy: -113.183 Base-Backbone interact. energy: -0.282 local terms energy: -111.062405 where: bonds (distance) C4'-P energy: -21.256 bonds (distance) P-C4' energy: -19.195 flat angles C4'-P-C4' energy: -27.685 flat angles P-C4'-P energy: -13.102 tors. eta vs tors. theta energy: -29.824 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: 9 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -372.972254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.972254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.202642 (E_RNA) where: Base-Base interactions energy: -257.559 where: short stacking energy: -122.675 Base-Backbone interact. energy: -0.001 local terms energy: -115.642728 where: bonds (distance) C4'-P energy: -17.066 bonds (distance) P-C4' energy: -24.393 flat angles C4'-P-C4' energy: -22.797 flat angles P-C4'-P energy: -14.725 tors. eta vs tors. theta energy: -36.661 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -374.631878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.631878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.192796 (E_RNA) where: Base-Base interactions energy: -263.097 where: short stacking energy: -112.531 Base-Backbone interact. energy: -0.004 local terms energy: -112.091601 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -20.359 flat angles C4'-P-C4' energy: -25.746 flat angles P-C4'-P energy: -8.142 tors. eta vs tors. theta energy: -38.303 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -348.437634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.437634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.742063 (E_RNA) where: Base-Base interactions energy: -243.128 where: short stacking energy: -99.655 Base-Backbone interact. energy: -0.009 local terms energy: -105.604125 where: bonds (distance) C4'-P energy: -17.582 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -22.646 flat angles P-C4'-P energy: -14.417 tors. eta vs tors. theta energy: -27.902 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -317.523423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.523423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.685579 (E_RNA) where: Base-Base interactions energy: -219.940 where: short stacking energy: -92.455 Base-Backbone interact. energy: 1.976 local terms energy: -99.722252 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -17.308 flat angles C4'-P-C4' energy: -22.941 flat angles P-C4'-P energy: -15.335 tors. eta vs tors. theta energy: -22.948 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: 228 Temperature: 1.350000 Total energy: -325.275753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.275753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.662811 (E_RNA) where: Base-Base interactions energy: -220.655 where: short stacking energy: -94.668 Base-Backbone interact. energy: -0.284 local terms energy: -104.723885 where: bonds (distance) C4'-P energy: -19.072 bonds (distance) P-C4' energy: -17.844 flat angles C4'-P-C4' energy: -25.385 flat angles P-C4'-P energy: -14.287 tors. eta vs tors. theta energy: -28.135 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: 229 Temperature: 0.900000 Total energy: -412.282525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.282525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.748551 (E_RNA) where: Base-Base interactions energy: -279.306 where: short stacking energy: -133.846 Base-Backbone interact. energy: -0.018 local terms energy: -133.424193 where: bonds (distance) C4'-P energy: -22.033 bonds (distance) P-C4' energy: -25.068 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -36.693 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -399.328805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.328805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.530508 (E_RNA) where: Base-Base interactions energy: -273.486 where: short stacking energy: -122.952 Base-Backbone interact. energy: -0.005 local terms energy: -126.040235 where: bonds (distance) C4'-P energy: -22.439 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -24.523 flat angles P-C4'-P energy: -17.969 tors. eta vs tors. theta energy: -40.023 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: 8 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -396.003793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.003793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.254998 (E_RNA) where: Base-Base interactions energy: -273.270 where: short stacking energy: -114.961 Base-Backbone interact. energy: -0.848 local terms energy: -122.136477 where: bonds (distance) C4'-P energy: -23.620 bonds (distance) P-C4' energy: -22.420 flat angles C4'-P-C4' energy: -25.456 flat angles P-C4'-P energy: -15.555 tors. eta vs tors. theta energy: -35.085 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -392.222520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.222520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.783898 (E_RNA) where: Base-Base interactions energy: -267.894 where: short stacking energy: -125.171 Base-Backbone interact. energy: -0.485 local terms energy: -124.404986 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -22.948 flat angles C4'-P-C4' energy: -26.512 flat angles P-C4'-P energy: -17.280 tors. eta vs tors. theta energy: -34.268 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -379.110358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.110358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.410380 (E_RNA) where: Base-Base interactions energy: -264.425 where: short stacking energy: -113.059 Base-Backbone interact. energy: 0.096 local terms energy: -115.082034 where: bonds (distance) C4'-P energy: -22.518 bonds (distance) P-C4' energy: -21.242 flat angles C4'-P-C4' energy: -19.165 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -31.367 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: 9 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -368.846255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.846255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.229272 (E_RNA) where: Base-Base interactions energy: -255.045 where: short stacking energy: -115.172 Base-Backbone interact. energy: -0.046 local terms energy: -114.138167 where: bonds (distance) C4'-P energy: -16.043 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -19.772 flat angles P-C4'-P energy: -15.974 tors. eta vs tors. theta energy: -35.774 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -366.521941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.521941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.718776 (E_RNA) where: Base-Base interactions energy: -245.526 where: short stacking energy: -111.777 Base-Backbone interact. energy: -0.299 local terms energy: -120.893495 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -25.519 flat angles C4'-P-C4' energy: -23.270 flat angles P-C4'-P energy: -16.540 tors. eta vs tors. theta energy: -35.142 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -367.505494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.505494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.628632 (E_RNA) where: Base-Base interactions energy: -258.078 where: short stacking energy: -110.446 Base-Backbone interact. energy: -0.633 local terms energy: -108.917485 where: bonds (distance) C4'-P energy: -20.312 bonds (distance) P-C4' energy: -20.456 flat angles C4'-P-C4' energy: -22.303 flat angles P-C4'-P energy: -13.836 tors. eta vs tors. theta energy: -32.011 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: 7 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -343.699336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.699336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.937227 (E_RNA) where: Base-Base interactions energy: -246.397 where: short stacking energy: -105.839 Base-Backbone interact. energy: -0.345 local terms energy: -97.194974 where: bonds (distance) C4'-P energy: -19.479 bonds (distance) P-C4' energy: -20.050 flat angles C4'-P-C4' energy: -14.387 flat angles P-C4'-P energy: -14.012 tors. eta vs tors. theta energy: -29.267 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -331.009768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.009768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.079937 (E_RNA) where: Base-Base interactions energy: -231.391 where: short stacking energy: -105.588 Base-Backbone interact. energy: -1.300 local terms energy: -98.388680 where: bonds (distance) C4'-P energy: -12.036 bonds (distance) P-C4' energy: -19.031 flat angles C4'-P-C4' energy: -21.435 flat angles P-C4'-P energy: -15.360 tors. eta vs tors. theta energy: -30.527 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: 1, replica: 5 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -418.075358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.075358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.712696 (E_RNA) where: Base-Base interactions energy: -282.510 where: short stacking energy: -124.727 Base-Backbone interact. energy: -0.674 local terms energy: -135.528233 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -28.264 flat angles P-C4'-P energy: -18.397 tors. eta vs tors. theta energy: -39.108 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -389.099683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.099683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.198549 (E_RNA) where: Base-Base interactions energy: -264.580 where: short stacking energy: -117.674 Base-Backbone interact. energy: -0.001 local terms energy: -124.617056 where: bonds (distance) C4'-P energy: -17.120 bonds (distance) P-C4' energy: -20.400 flat angles C4'-P-C4' energy: -26.481 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -39.609 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: 8 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -401.636492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.636492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.058386 (E_RNA) where: Base-Base interactions energy: -274.642 where: short stacking energy: -123.660 Base-Backbone interact. energy: -0.080 local terms energy: -127.336388 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -20.792 flat angles C4'-P-C4' energy: -26.592 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -37.684 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -388.563988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.563988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.694295 (E_RNA) where: Base-Base interactions energy: -267.219 where: short stacking energy: -116.089 Base-Backbone interact. energy: -0.634 local terms energy: -120.841542 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -19.997 flat angles C4'-P-C4' energy: -27.351 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -35.373 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -368.868800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.868800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.912226 (E_RNA) where: Base-Base interactions energy: -257.690 where: short stacking energy: -108.296 Base-Backbone interact. energy: -0.675 local terms energy: -110.546998 where: bonds (distance) C4'-P energy: -19.669 bonds (distance) P-C4' energy: -18.984 flat angles C4'-P-C4' energy: -25.585 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: -29.121 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: 9 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -362.042451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.042451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.241426 (E_RNA) where: Base-Base interactions energy: -253.066 where: short stacking energy: -106.481 Base-Backbone interact. energy: -0.499 local terms energy: -108.676188 where: bonds (distance) C4'-P energy: -20.237 bonds (distance) P-C4' energy: -21.668 flat angles C4'-P-C4' energy: -16.194 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -30.283 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -354.202414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.202414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.545481 (E_RNA) where: Base-Base interactions energy: -237.930 where: short stacking energy: -99.795 Base-Backbone interact. energy: -0.863 local terms energy: -115.752915 where: bonds (distance) C4'-P energy: -19.536 bonds (distance) P-C4' energy: -18.818 flat angles C4'-P-C4' energy: -26.958 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -30.290 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: 10 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -352.200233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.200233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.587426 (E_RNA) where: Base-Base interactions energy: -244.865 where: short stacking energy: -109.818 Base-Backbone interact. energy: -0.025 local terms energy: -107.697922 where: bonds (distance) C4'-P energy: -18.849 bonds (distance) P-C4' energy: -17.214 flat angles C4'-P-C4' energy: -24.010 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -28.047 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: 1 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -338.422093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.422093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.497169 (E_RNA) where: Base-Base interactions energy: -235.014 where: short stacking energy: -101.718 Base-Backbone interact. energy: -0.323 local terms energy: -103.160673 where: bonds (distance) C4'-P energy: -18.003 bonds (distance) P-C4' energy: -18.391 flat angles C4'-P-C4' energy: -22.199 flat angles P-C4'-P energy: -17.662 tors. eta vs tors. theta energy: -26.906 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: 10, replica: 7 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -330.041758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.041758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.299344 (E_RNA) where: Base-Base interactions energy: -226.678 where: short stacking energy: -98.565 Base-Backbone interact. energy: -0.099 local terms energy: -103.522226 where: bonds (distance) C4'-P energy: -22.535 bonds (distance) P-C4' energy: -18.508 flat angles C4'-P-C4' energy: -19.846 flat angles P-C4'-P energy: -13.154 tors. eta vs tors. theta energy: -29.478 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: 1, replica: 5 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -420.629071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.629071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.755986 (E_RNA) where: Base-Base interactions energy: -281.958 where: short stacking energy: -126.990 Base-Backbone interact. energy: 0.167 local terms energy: -138.964457 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -23.295 flat angles C4'-P-C4' energy: -26.632 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -38.961 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: 8 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -412.396964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.396964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.736700 (E_RNA) where: Base-Base interactions energy: -273.316 where: short stacking energy: -120.583 Base-Backbone interact. energy: -0.012 local terms energy: -139.408526 where: bonds (distance) C4'-P energy: -25.458 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -26.411 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -40.183 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -402.401429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.401429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.564930 (E_RNA) where: Base-Base interactions energy: -277.786 where: short stacking energy: -121.437 Base-Backbone interact. energy: -0.275 local terms energy: -124.504287 where: bonds (distance) C4'-P energy: -19.429 bonds (distance) P-C4' energy: -19.962 flat angles C4'-P-C4' energy: -26.182 flat angles P-C4'-P energy: -20.147 tors. eta vs tors. theta energy: -38.785 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: 6 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -386.278580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.278580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.457264 (E_RNA) where: Base-Base interactions energy: -267.429 where: short stacking energy: -119.089 Base-Backbone interact. energy: -0.929 local terms energy: -118.099301 where: bonds (distance) C4'-P energy: -19.219 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -26.183 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -29.969 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -389.558265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.558265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.658155 (E_RNA) where: Base-Base interactions energy: -271.016 where: short stacking energy: -134.452 Base-Backbone interact. energy: -0.012 local terms energy: -118.630429 where: bonds (distance) C4'-P energy: -16.185 bonds (distance) P-C4' energy: -21.652 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -12.617 tors. eta vs tors. theta energy: -40.822 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: 231 Temperature: 1.150000 Total energy: -351.095480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.095480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.235811 (E_RNA) where: Base-Base interactions energy: -248.333 where: short stacking energy: -113.781 Base-Backbone interact. energy: -0.433 local terms energy: -102.469858 where: bonds (distance) C4'-P energy: -15.568 bonds (distance) P-C4' energy: -21.703 flat angles C4'-P-C4' energy: -21.872 flat angles P-C4'-P energy: -16.803 tors. eta vs tors. theta energy: -26.524 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: 3 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -371.976202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.976202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.062026 (E_RNA) where: Base-Base interactions energy: -257.640 where: short stacking energy: -114.338 Base-Backbone interact. energy: -0.522 local terms energy: -113.900715 where: bonds (distance) C4'-P energy: -14.683 bonds (distance) P-C4' energy: -17.732 flat angles C4'-P-C4' energy: -27.821 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: -34.661 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: 1 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -326.051869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.051869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.377366 (E_RNA) where: Base-Base interactions energy: -239.055 where: short stacking energy: -98.396 Base-Backbone interact. energy: -0.276 local terms energy: -87.046264 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -20.476 flat angles C4'-P-C4' energy: -15.219 flat angles P-C4'-P energy: -7.892 tors. eta vs tors. theta energy: -22.912 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -349.923654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.923654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.302990 (E_RNA) where: Base-Base interactions energy: -250.639 where: short stacking energy: -109.609 Base-Backbone interact. energy: -0.091 local terms energy: -99.572382 where: bonds (distance) C4'-P energy: -18.384 bonds (distance) P-C4' energy: -14.373 flat angles C4'-P-C4' energy: -20.888 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -28.493 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: 7 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -339.205252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.205252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.375594 (E_RNA) where: Base-Base interactions energy: -240.689 where: short stacking energy: -101.686 Base-Backbone interact. energy: -0.164 local terms energy: -98.522864 where: bonds (distance) C4'-P energy: -18.307 bonds (distance) P-C4' energy: -19.331 flat angles C4'-P-C4' energy: -16.907 flat angles P-C4'-P energy: -13.318 tors. eta vs tors. theta energy: -30.660 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: 1, replica: 8 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -415.461351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.461351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.930035 (E_RNA) where: Base-Base interactions energy: -276.398 where: short stacking energy: -136.788 Base-Backbone interact. energy: -0.350 local terms energy: -139.181121 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -24.432 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -39.348 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: 5 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -422.002064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.002064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.239842 (E_RNA) where: Base-Base interactions energy: -287.613 where: short stacking energy: -129.255 Base-Backbone interact. energy: -0.157 local terms energy: -134.469008 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -23.766 flat angles C4'-P-C4' energy: -24.213 flat angles P-C4'-P energy: -20.617 tors. eta vs tors. theta energy: -40.630 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -398.074309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.074309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.107783 (E_RNA) where: Base-Base interactions energy: -270.965 where: short stacking energy: -129.815 Base-Backbone interact. energy: -0.002 local terms energy: -127.141158 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -23.292 flat angles P-C4'-P energy: -18.327 tors. eta vs tors. theta energy: -32.915 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -392.575870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.575870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.835766 (E_RNA) where: Base-Base interactions energy: -265.885 where: short stacking energy: -127.172 Base-Backbone interact. energy: -0.129 local terms energy: -126.822103 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -20.977 flat angles C4'-P-C4' energy: -26.438 flat angles P-C4'-P energy: -18.524 tors. eta vs tors. theta energy: -38.970 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -393.099367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.099367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.420121 (E_RNA) where: Base-Base interactions energy: -268.366 where: short stacking energy: -118.385 Base-Backbone interact. energy: -0.061 local terms energy: -124.993543 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -21.710 flat angles C4'-P-C4' energy: -25.282 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: -34.896 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -361.759542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.759542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.044858 (E_RNA) where: Base-Base interactions energy: -245.495 where: short stacking energy: -108.662 Base-Backbone interact. energy: -0.408 local terms energy: -116.141247 where: bonds (distance) C4'-P energy: -20.548 bonds (distance) P-C4' energy: -23.613 flat angles C4'-P-C4' energy: -23.772 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -30.169 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -368.941579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.941579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.124604 (E_RNA) where: Base-Base interactions energy: -243.396 where: short stacking energy: -111.963 Base-Backbone interact. energy: -0.326 local terms energy: -125.402841 where: bonds (distance) C4'-P energy: -23.790 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -24.643 flat angles P-C4'-P energy: -16.858 tors. eta vs tors. theta energy: -35.685 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: 1 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -345.724223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.724223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.874215 (E_RNA) where: Base-Base interactions energy: -239.009 where: short stacking energy: -101.761 Base-Backbone interact. energy: -0.013 local terms energy: -106.852426 where: bonds (distance) C4'-P energy: -19.639 bonds (distance) P-C4' energy: -14.682 flat angles C4'-P-C4' energy: -23.082 flat angles P-C4'-P energy: -18.538 tors. eta vs tors. theta energy: -30.912 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: 232 Temperature: 1.300000 Total energy: -336.709939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.709939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.815824 (E_RNA) where: Base-Base interactions energy: -231.072 where: short stacking energy: -100.457 Base-Backbone interact. energy: -0.285 local terms energy: -106.458864 where: bonds (distance) C4'-P energy: -17.527 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -18.449 flat angles P-C4'-P energy: -16.746 tors. eta vs tors. theta energy: -30.162 Dist. restrs. and SS energy: 1.106 (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: 10 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -337.035196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.035196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.218859 (E_RNA) where: Base-Base interactions energy: -227.973 where: short stacking energy: -96.783 Base-Backbone interact. energy: -0.535 local terms energy: -108.711291 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -18.347 flat angles C4'-P-C4' energy: -21.083 flat angles P-C4'-P energy: -14.938 tors. eta vs tors. theta energy: -30.695 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: 8 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -403.247247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.247247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.269119 (E_RNA) where: Base-Base interactions energy: -268.786 where: short stacking energy: -128.346 Base-Backbone interact. energy: -0.248 local terms energy: -134.234632 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -25.126 flat angles C4'-P-C4' energy: -27.728 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -35.299 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -409.044464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.044464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.206783 (E_RNA) where: Base-Base interactions energy: -280.201 where: short stacking energy: -129.623 Base-Backbone interact. energy: -0.802 local terms energy: -128.203773 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -23.427 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -17.478 tors. eta vs tors. theta energy: -37.281 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: 233 Temperature: 1.000000 Total energy: -397.600940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.600940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.824928 (E_RNA) where: Base-Base interactions energy: -266.209 where: short stacking energy: -120.092 Base-Backbone interact. energy: -0.518 local terms energy: -131.097612 where: bonds (distance) C4'-P energy: -23.691 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -26.879 flat angles P-C4'-P energy: -17.586 tors. eta vs tors. theta energy: -37.240 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -385.339605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.339605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.653387 (E_RNA) where: Base-Base interactions energy: -259.527 where: short stacking energy: -111.262 Base-Backbone interact. energy: -0.099 local terms energy: -126.027541 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -24.323 flat angles P-C4'-P energy: -18.732 tors. eta vs tors. theta energy: -34.815 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -368.552945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.552945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.135311 (E_RNA) where: Base-Base interactions energy: -251.680 where: short stacking energy: -113.494 Base-Backbone interact. energy: -0.002 local terms energy: -117.452789 where: bonds (distance) C4'-P energy: -20.842 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -21.683 flat angles P-C4'-P energy: -18.309 tors. eta vs tors. theta energy: -32.757 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -370.023105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.023105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.434523 (E_RNA) where: Base-Base interactions energy: -255.355 where: short stacking energy: -114.637 Base-Backbone interact. energy: 0.946 local terms energy: -116.025450 where: bonds (distance) C4'-P energy: -17.656 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -22.956 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -36.084 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -359.077060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.077060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.485297 (E_RNA) where: Base-Base interactions energy: -238.007 where: short stacking energy: -104.247 Base-Backbone interact. energy: -0.824 local terms energy: -120.654295 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -20.576 flat angles C4'-P-C4' energy: -23.936 flat angles P-C4'-P energy: -15.973 tors. eta vs tors. theta energy: -36.853 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: 233 Temperature: 1.250000 Total energy: -333.032955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.032955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.415025 (E_RNA) where: Base-Base interactions energy: -231.435 where: short stacking energy: -105.080 Base-Backbone interact. energy: 1.179 local terms energy: -103.158965 where: bonds (distance) C4'-P energy: -11.488 bonds (distance) P-C4' energy: -21.027 flat angles C4'-P-C4' energy: -23.996 flat angles P-C4'-P energy: -14.269 tors. eta vs tors. theta energy: -32.379 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -337.005152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.005152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.215183 (E_RNA) where: Base-Base interactions energy: -242.397 where: short stacking energy: -100.149 Base-Backbone interact. energy: -0.085 local terms energy: -94.733522 where: bonds (distance) C4'-P energy: -17.185 bonds (distance) P-C4' energy: -20.512 flat angles C4'-P-C4' energy: -18.565 flat angles P-C4'-P energy: -12.518 tors. eta vs tors. theta energy: -25.954 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -340.956387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.956387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.599956 (E_RNA) where: Base-Base interactions energy: -238.262 where: short stacking energy: -100.167 Base-Backbone interact. energy: 2.150 local terms energy: -105.487725 where: bonds (distance) C4'-P energy: -20.237 bonds (distance) P-C4' energy: -17.676 flat angles C4'-P-C4' energy: -23.176 flat angles P-C4'-P energy: -15.160 tors. eta vs tors. theta energy: -29.238 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -423.705428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.705428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.717034 (E_RNA) where: Base-Base interactions energy: -285.672 where: short stacking energy: -132.001 Base-Backbone interact. energy: -0.383 local terms energy: -137.662459 where: bonds (distance) C4'-P energy: -25.541 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -29.122 flat angles P-C4'-P energy: -19.424 tors. eta vs tors. theta energy: -37.722 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: 234 Temperature: 0.950000 Total energy: -404.642242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.642242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.807704 (E_RNA) where: Base-Base interactions energy: -273.700 where: short stacking energy: -126.297 Base-Backbone interact. energy: -0.055 local terms energy: -131.052539 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -20.186 flat angles C4'-P-C4' energy: -27.374 flat angles P-C4'-P energy: -16.243 tors. eta vs tors. theta energy: -40.308 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: 5 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -408.028345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.028345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.127688 (E_RNA) where: Base-Base interactions energy: -275.978 where: short stacking energy: -126.467 Base-Backbone interact. energy: -0.003 local terms energy: -132.146826 where: bonds (distance) C4'-P energy: -27.751 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -26.201 flat angles P-C4'-P energy: -19.395 tors. eta vs tors. theta energy: -36.812 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: 234 Temperature: 1.050000 Total energy: -402.929378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.929378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.175792 (E_RNA) where: Base-Base interactions energy: -276.829 where: short stacking energy: -122.910 Base-Backbone interact. energy: -0.024 local terms energy: -126.322420 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -20.169 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -35.589 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -386.700920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.700920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.777221 (E_RNA) where: Base-Base interactions energy: -266.463 where: short stacking energy: -110.934 Base-Backbone interact. energy: -0.281 local terms energy: -120.033360 where: bonds (distance) C4'-P energy: -18.475 bonds (distance) P-C4' energy: -28.271 flat angles C4'-P-C4' energy: -26.907 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -27.530 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: 4 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -387.503529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.503529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.516570 (E_RNA) where: Base-Base interactions energy: -262.291 where: short stacking energy: -118.223 Base-Backbone interact. energy: -0.000 local terms energy: -125.224860 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -23.581 flat angles P-C4'-P energy: -16.578 tors. eta vs tors. theta energy: -34.800 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: 234 Temperature: 1.200000 Total energy: -380.576188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.576188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.953254 (E_RNA) where: Base-Base interactions energy: -258.927 where: short stacking energy: -114.701 Base-Backbone interact. energy: -1.031 local terms energy: -120.995042 where: bonds (distance) C4'-P energy: -22.394 bonds (distance) P-C4' energy: -25.126 flat angles C4'-P-C4' energy: -22.013 flat angles P-C4'-P energy: -16.798 tors. eta vs tors. theta energy: -34.665 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: 3 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -365.040580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.040580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.221689 (E_RNA) where: Base-Base interactions energy: -243.698 where: short stacking energy: -100.979 Base-Backbone interact. energy: -0.214 local terms energy: -121.309782 where: bonds (distance) C4'-P energy: -19.508 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -23.640 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -34.552 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: 10 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -332.535212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.535212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.886263 (E_RNA) where: Base-Base interactions energy: -232.614 where: short stacking energy: -107.433 Base-Backbone interact. energy: -0.339 local terms energy: -99.933155 where: bonds (distance) C4'-P energy: -18.795 bonds (distance) P-C4' energy: -12.145 flat angles C4'-P-C4' energy: -25.991 flat angles P-C4'-P energy: -14.139 tors. eta vs tors. theta energy: -28.863 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: 1 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -330.717452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.717452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.728214 (E_RNA) where: Base-Base interactions energy: -224.003 where: short stacking energy: -105.110 Base-Backbone interact. energy: -0.005 local terms energy: -107.720276 where: bonds (distance) C4'-P energy: -20.986 bonds (distance) P-C4' energy: -14.666 flat angles C4'-P-C4' energy: -26.312 flat angles P-C4'-P energy: -12.231 tors. eta vs tors. theta energy: -33.526 Dist. restrs. and SS energy: 1.011 (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: 6 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -414.769929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.769929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.977771 (E_RNA) where: Base-Base interactions energy: -288.900 where: short stacking energy: -125.334 Base-Backbone interact. energy: -0.095 local terms energy: -125.982595 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -21.478 flat angles C4'-P-C4' energy: -26.642 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -38.799 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -409.734287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.734287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.945725 (E_RNA) where: Base-Base interactions energy: -273.886 where: short stacking energy: -137.252 Base-Backbone interact. energy: -0.038 local terms energy: -136.022228 where: bonds (distance) C4'-P energy: -26.753 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -27.093 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -40.838 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -400.256209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.256209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.552472 (E_RNA) where: Base-Base interactions energy: -268.430 where: short stacking energy: -127.788 Base-Backbone interact. energy: -0.297 local terms energy: -131.825099 where: bonds (distance) C4'-P energy: -23.753 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -25.250 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -36.559 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -379.434234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.434234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.198582 (E_RNA) where: Base-Base interactions energy: -268.941 where: short stacking energy: -119.376 Base-Backbone interact. energy: -0.008 local terms energy: -111.249837 where: bonds (distance) C4'-P energy: -20.565 bonds (distance) P-C4' energy: -19.869 flat angles C4'-P-C4' energy: -24.623 flat angles P-C4'-P energy: -12.769 tors. eta vs tors. theta energy: -33.424 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -383.819534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.819534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.043682 (E_RNA) where: Base-Base interactions energy: -267.015 where: short stacking energy: -130.176 Base-Backbone interact. energy: -0.424 local terms energy: -116.604651 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -20.955 flat angles C4'-P-C4' energy: -19.437 flat angles P-C4'-P energy: -15.281 tors. eta vs tors. theta energy: -36.747 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -370.816057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.816057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.884550 (E_RNA) where: Base-Base interactions energy: -251.253 where: short stacking energy: -110.501 Base-Backbone interact. energy: -0.673 local terms energy: -118.958603 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -25.564 flat angles P-C4'-P energy: -15.633 tors. eta vs tors. theta energy: -30.833 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -375.850476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.850476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.289247 (E_RNA) where: Base-Base interactions energy: -251.727 where: short stacking energy: -110.424 Base-Backbone interact. energy: -0.592 local terms energy: -123.969464 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -21.338 flat angles C4'-P-C4' energy: -24.096 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -37.455 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -346.126724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.126724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.399111 (E_RNA) where: Base-Base interactions energy: -240.531 where: short stacking energy: -108.583 Base-Backbone interact. energy: -0.294 local terms energy: -105.574642 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -13.298 flat angles C4'-P-C4' energy: -22.110 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -30.177 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: 10 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -340.859405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.859405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.415940 (E_RNA) where: Base-Base interactions energy: -222.268 where: short stacking energy: -89.236 Base-Backbone interact. energy: 0.217 local terms energy: -119.365379 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -26.755 flat angles C4'-P-C4' energy: -22.694 flat angles P-C4'-P energy: -14.937 tors. eta vs tors. theta energy: -31.494 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -331.623897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.623897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.028935 (E_RNA) where: Base-Base interactions energy: -233.899 where: short stacking energy: -97.898 Base-Backbone interact. energy: -0.296 local terms energy: -97.833541 where: bonds (distance) C4'-P energy: -18.718 bonds (distance) P-C4' energy: -18.419 flat angles C4'-P-C4' energy: -18.706 flat angles P-C4'-P energy: -15.385 tors. eta vs tors. theta energy: -26.606 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -415.094155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.094155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.626659 (E_RNA) where: Base-Base interactions energy: -281.389 where: short stacking energy: -116.364 Base-Backbone interact. energy: -0.575 local terms energy: -133.663487 where: bonds (distance) C4'-P energy: -25.984 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -25.622 flat angles P-C4'-P energy: -17.324 tors. eta vs tors. theta energy: -39.831 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: 2, replica: 8 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -407.772064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.772064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.895911 (E_RNA) where: Base-Base interactions energy: -280.551 where: short stacking energy: -140.390 Base-Backbone interact. energy: -0.700 local terms energy: -126.644789 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -22.699 flat angles C4'-P-C4' energy: -24.865 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -39.166 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -382.153198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.153198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.245871 (E_RNA) where: Base-Base interactions energy: -265.355 where: short stacking energy: -111.551 Base-Backbone interact. energy: 0.728 local terms energy: -117.619117 where: bonds (distance) C4'-P energy: -18.261 bonds (distance) P-C4' energy: -23.632 flat angles C4'-P-C4' energy: -25.673 flat angles P-C4'-P energy: -18.096 tors. eta vs tors. theta energy: -31.957 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: 5 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -397.797393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.797393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.094509 (E_RNA) where: Base-Base interactions energy: -275.091 where: short stacking energy: -127.244 Base-Backbone interact. energy: -0.050 local terms energy: -122.953757 where: bonds (distance) C4'-P energy: -14.508 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -19.122 tors. eta vs tors. theta energy: -37.950 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: 5, replica: 7 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -387.250103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.250103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.981434 (E_RNA) where: Base-Base interactions energy: -272.904 where: short stacking energy: -125.304 Base-Backbone interact. energy: -0.003 local terms energy: -115.074496 where: bonds (distance) C4'-P energy: -18.692 bonds (distance) P-C4' energy: -19.829 flat angles C4'-P-C4' energy: -25.971 flat angles P-C4'-P energy: -16.783 tors. eta vs tors. theta energy: -33.799 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -368.207669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.207669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.642222 (E_RNA) where: Base-Base interactions energy: -251.929 where: short stacking energy: -114.172 Base-Backbone interact. energy: -0.130 local terms energy: -116.582793 where: bonds (distance) C4'-P energy: -17.702 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -14.882 tors. eta vs tors. theta energy: -30.334 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -353.494403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.494403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.556066 (E_RNA) where: Base-Base interactions energy: -232.112 where: short stacking energy: -89.996 Base-Backbone interact. energy: -0.639 local terms energy: -120.804631 where: bonds (distance) C4'-P energy: -20.618 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -24.808 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -27.490 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: 4 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -356.488160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.488160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.893823 (E_RNA) where: Base-Base interactions energy: -247.162 where: short stacking energy: -107.621 Base-Backbone interact. energy: -0.533 local terms energy: -109.199033 where: bonds (distance) C4'-P energy: -18.908 bonds (distance) P-C4' energy: -23.558 flat angles C4'-P-C4' energy: -22.543 flat angles P-C4'-P energy: -10.486 tors. eta vs tors. theta energy: -33.703 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: 10 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -353.095227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.095227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.626762 (E_RNA) where: Base-Base interactions energy: -246.572 where: short stacking energy: -112.061 Base-Backbone interact. energy: -0.043 local terms energy: -107.011612 where: bonds (distance) C4'-P energy: -18.534 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -22.189 flat angles P-C4'-P energy: -15.376 tors. eta vs tors. theta energy: -29.342 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -328.576010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.576010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.113641 (E_RNA) where: Base-Base interactions energy: -238.551 where: short stacking energy: -108.043 Base-Backbone interact. energy: 0.750 local terms energy: -91.312760 where: bonds (distance) C4'-P energy: -21.069 bonds (distance) P-C4' energy: -17.343 flat angles C4'-P-C4' energy: -13.005 flat angles P-C4'-P energy: -11.167 tors. eta vs tors. theta energy: -28.730 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -415.135639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.135639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.330712 (E_RNA) where: Base-Base interactions energy: -280.657 where: short stacking energy: -126.144 Base-Backbone interact. energy: -0.086 local terms energy: -134.587991 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -27.771 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -36.872 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -414.490346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.490346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.652821 (E_RNA) where: Base-Base interactions energy: -279.204 where: short stacking energy: -119.579 Base-Backbone interact. energy: -0.008 local terms energy: -135.440710 where: bonds (distance) C4'-P energy: -25.851 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -18.211 tors. eta vs tors. theta energy: -33.860 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: 9 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -381.666404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.666404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.935103 (E_RNA) where: Base-Base interactions energy: -258.135 where: short stacking energy: -122.514 Base-Backbone interact. energy: -0.142 local terms energy: -123.658339 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -17.300 tors. eta vs tors. theta energy: -31.193 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -395.391828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.391828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.025324 (E_RNA) where: Base-Base interactions energy: -274.827 where: short stacking energy: -125.559 Base-Backbone interact. energy: -0.372 local terms energy: -120.826124 where: bonds (distance) C4'-P energy: -15.798 bonds (distance) P-C4' energy: -21.304 flat angles C4'-P-C4' energy: -29.002 flat angles P-C4'-P energy: -16.622 tors. eta vs tors. theta energy: -38.100 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: 5, replica: 7 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -397.484656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.484656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.988102 (E_RNA) where: Base-Base interactions energy: -266.737 where: short stacking energy: -118.479 Base-Backbone interact. energy: -0.929 local terms energy: -130.322041 where: bonds (distance) C4'-P energy: -23.690 bonds (distance) P-C4' energy: -24.312 flat angles C4'-P-C4' energy: -21.383 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -38.678 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -374.349546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.349546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.047187 (E_RNA) where: Base-Base interactions energy: -255.116 where: short stacking energy: -110.773 Base-Backbone interact. energy: -1.285 local terms energy: -118.646523 where: bonds (distance) C4'-P energy: -16.834 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -25.250 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -35.897 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: 7, replica: 3 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -356.504669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.504669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.575339 (E_RNA) where: Base-Base interactions energy: -246.906 where: short stacking energy: -107.467 Base-Backbone interact. energy: -0.117 local terms energy: -109.552221 where: bonds (distance) C4'-P energy: -18.630 bonds (distance) P-C4' energy: -23.193 flat angles C4'-P-C4' energy: -26.295 flat angles P-C4'-P energy: -16.122 tors. eta vs tors. theta energy: -25.311 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -342.650429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.650429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.704786 (E_RNA) where: Base-Base interactions energy: -244.625 where: short stacking energy: -99.489 Base-Backbone interact. energy: 0.587 local terms energy: -98.666504 where: bonds (distance) C4'-P energy: -12.928 bonds (distance) P-C4' energy: -19.672 flat angles C4'-P-C4' energy: -21.609 flat angles P-C4'-P energy: -14.862 tors. eta vs tors. theta energy: -29.595 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -349.932782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.932782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.145297 (E_RNA) where: Base-Base interactions energy: -239.516 where: short stacking energy: -102.196 Base-Backbone interact. energy: 2.618 local terms energy: -113.247556 where: bonds (distance) C4'-P energy: -15.002 bonds (distance) P-C4' energy: -24.812 flat angles C4'-P-C4' energy: -23.194 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -30.567 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: 10, replica: 1 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -326.650129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.650129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.204644 (E_RNA) where: Base-Base interactions energy: -233.548 where: short stacking energy: -97.358 Base-Backbone interact. energy: 0.121 local terms energy: -93.777053 where: bonds (distance) C4'-P energy: -16.092 bonds (distance) P-C4' energy: -19.267 flat angles C4'-P-C4' energy: -19.655 flat angles P-C4'-P energy: -11.937 tors. eta vs tors. theta energy: -26.826 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: 1, replica: 8 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -412.879224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.879224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.163371 (E_RNA) where: Base-Base interactions energy: -279.437 where: short stacking energy: -133.130 Base-Backbone interact. energy: -0.035 local terms energy: -133.690740 where: bonds (distance) C4'-P energy: -25.794 bonds (distance) P-C4' energy: -21.389 flat angles C4'-P-C4' energy: -25.555 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -40.431 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -412.649472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.649472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.024416 (E_RNA) where: Base-Base interactions energy: -291.277 where: short stacking energy: -128.530 Base-Backbone interact. energy: -0.916 local terms energy: -120.832057 where: bonds (distance) C4'-P energy: -20.025 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -23.589 flat angles P-C4'-P energy: -18.057 tors. eta vs tors. theta energy: -33.236 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: 3, replica: 5 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -405.293708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.293708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.558405 (E_RNA) where: Base-Base interactions energy: -276.905 where: short stacking energy: -120.337 Base-Backbone interact. energy: -0.016 local terms energy: -128.636769 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -23.400 flat angles C4'-P-C4' energy: -26.635 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -35.767 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -379.952510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.952510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.048778 (E_RNA) where: Base-Base interactions energy: -259.784 where: short stacking energy: -109.529 Base-Backbone interact. energy: -0.332 local terms energy: -119.933013 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -25.471 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -27.239 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: 7 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -387.137578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.137578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.347612 (E_RNA) where: Base-Base interactions energy: -270.410 where: short stacking energy: -118.790 Base-Backbone interact. energy: -0.008 local terms energy: -116.929728 where: bonds (distance) C4'-P energy: -19.425 bonds (distance) P-C4' energy: -23.451 flat angles C4'-P-C4' energy: -24.311 flat angles P-C4'-P energy: -12.180 tors. eta vs tors. theta energy: -37.563 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: 238 Temperature: 1.150000 Total energy: -375.231062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.231062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.260210 (E_RNA) where: Base-Base interactions energy: -264.495 where: short stacking energy: -122.201 Base-Backbone interact. energy: -0.473 local terms energy: -110.292072 where: bonds (distance) C4'-P energy: -17.247 bonds (distance) P-C4' energy: -17.781 flat angles C4'-P-C4' energy: -26.182 flat angles P-C4'-P energy: -14.492 tors. eta vs tors. theta energy: -34.590 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: 7, replica: 4 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -362.387030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.387030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.930516 (E_RNA) where: Base-Base interactions energy: -250.696 where: short stacking energy: -108.254 Base-Backbone interact. energy: -0.775 local terms energy: -111.458960 where: bonds (distance) C4'-P energy: -17.849 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -24.525 flat angles P-C4'-P energy: -17.812 tors. eta vs tors. theta energy: -28.380 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -366.566540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.566540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.142823 (E_RNA) where: Base-Base interactions energy: -246.436 where: short stacking energy: -113.413 Base-Backbone interact. energy: -0.829 local terms energy: -119.878320 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -23.926 flat angles C4'-P-C4' energy: -23.780 flat angles P-C4'-P energy: -15.559 tors. eta vs tors. theta energy: -34.630 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -335.365438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.365438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.773209 (E_RNA) where: Base-Base interactions energy: -230.286 where: short stacking energy: -96.929 Base-Backbone interact. energy: -0.154 local terms energy: -105.333153 where: bonds (distance) C4'-P energy: -18.213 bonds (distance) P-C4' energy: -18.393 flat angles C4'-P-C4' energy: -24.729 flat angles P-C4'-P energy: -15.732 tors. eta vs tors. theta energy: -28.266 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: 10, replica: 10 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -333.431501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.431501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.638683 (E_RNA) where: Base-Base interactions energy: -235.551 where: short stacking energy: -93.102 Base-Backbone interact. energy: 0.465 local terms energy: -98.553459 where: bonds (distance) C4'-P energy: -19.015 bonds (distance) P-C4' energy: -21.751 flat angles C4'-P-C4' energy: -11.343 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -26.208 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: 1, replica: 8 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -417.803501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.803501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.867053 (E_RNA) where: Base-Base interactions energy: -287.561 where: short stacking energy: -130.284 Base-Backbone interact. energy: -0.296 local terms energy: -130.010127 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -21.558 flat angles C4'-P-C4' energy: -23.799 flat angles P-C4'-P energy: -18.220 tors. eta vs tors. theta energy: -40.321 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: 6 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -407.808361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.808361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.470531 (E_RNA) where: Base-Base interactions energy: -284.299 where: short stacking energy: -123.785 Base-Backbone interact. energy: -0.281 local terms energy: -123.890867 where: bonds (distance) C4'-P energy: -15.766 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -27.038 flat angles P-C4'-P energy: -17.977 tors. eta vs tors. theta energy: -37.177 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -406.836731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.836731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.919869 (E_RNA) where: Base-Base interactions energy: -275.226 where: short stacking energy: -114.396 Base-Backbone interact. energy: -0.878 local terms energy: -130.816467 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -26.727 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -37.139 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -396.247326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.247326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.406471 (E_RNA) where: Base-Base interactions energy: -281.462 where: short stacking energy: -111.770 Base-Backbone interact. energy: -0.652 local terms energy: -114.292425 where: bonds (distance) C4'-P energy: -15.648 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -25.398 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -30.490 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: 9 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -361.176271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.176271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.878538 (E_RNA) where: Base-Base interactions energy: -242.913 where: short stacking energy: -113.055 Base-Backbone interact. energy: -0.089 local terms energy: -118.877378 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -19.395 flat angles C4'-P-C4' energy: -26.400 flat angles P-C4'-P energy: -17.353 tors. eta vs tors. theta energy: -34.683 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: 6, replica: 4 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -369.766827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.766827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.829203 (E_RNA) where: Base-Base interactions energy: -255.926 where: short stacking energy: -115.746 Base-Backbone interact. energy: -0.908 local terms energy: -112.996009 where: bonds (distance) C4'-P energy: -20.188 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -19.800 flat angles P-C4'-P energy: -12.240 tors. eta vs tors. theta energy: -37.302 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: 2 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -367.515196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.515196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.308148 (E_RNA) where: Base-Base interactions energy: -246.354 where: short stacking energy: -107.361 Base-Backbone interact. energy: -0.134 local terms energy: -122.821007 where: bonds (distance) C4'-P energy: -27.168 bonds (distance) P-C4' energy: -20.192 flat angles C4'-P-C4' energy: -22.608 flat angles P-C4'-P energy: -14.557 tors. eta vs tors. theta energy: -38.296 Dist. restrs. and SS energy: 1.793 (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: 1 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -359.951253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.951253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.007219 (E_RNA) where: Base-Base interactions energy: -258.757 where: short stacking energy: -112.785 Base-Backbone interact. energy: -0.283 local terms energy: -100.967635 where: bonds (distance) C4'-P energy: -16.120 bonds (distance) P-C4' energy: -17.014 flat angles C4'-P-C4' energy: -22.028 flat angles P-C4'-P energy: -10.797 tors. eta vs tors. theta energy: -35.008 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: 3 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -348.834170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.834170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.040620 (E_RNA) where: Base-Base interactions energy: -241.573 where: short stacking energy: -111.043 Base-Backbone interact. energy: 0.571 local terms energy: -108.039058 where: bonds (distance) C4'-P energy: -13.421 bonds (distance) P-C4' energy: -16.506 flat angles C4'-P-C4' energy: -27.066 flat angles P-C4'-P energy: -16.656 tors. eta vs tors. theta energy: -34.390 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -354.033904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.033904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.094702 (E_RNA) where: Base-Base interactions energy: -238.658 where: short stacking energy: -104.038 Base-Backbone interact. energy: -0.683 local terms energy: -114.754045 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -20.515 flat angles P-C4'-P energy: -12.966 tors. eta vs tors. theta energy: -34.321 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: 240 Temperature: 0.900000 Total energy: -417.598711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.598711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.701800 (E_RNA) where: Base-Base interactions energy: -287.481 where: short stacking energy: -125.848 Base-Backbone interact. energy: -0.644 local terms energy: -129.576085 where: bonds (distance) C4'-P energy: -24.940 bonds (distance) P-C4' energy: -20.840 flat angles C4'-P-C4' energy: -26.767 flat angles P-C4'-P energy: -19.790 tors. eta vs tors. theta energy: -37.238 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: 6 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -417.990689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.990689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.283659 (E_RNA) where: Base-Base interactions energy: -294.015 where: short stacking energy: -127.909 Base-Backbone interact. energy: -0.993 local terms energy: -123.275737 where: bonds (distance) C4'-P energy: -22.866 bonds (distance) P-C4' energy: -21.945 flat angles C4'-P-C4' energy: -23.565 flat angles P-C4'-P energy: -17.465 tors. eta vs tors. theta energy: -37.435 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -396.494172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.494172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.988160 (E_RNA) where: Base-Base interactions energy: -271.187 where: short stacking energy: -119.749 Base-Backbone interact. energy: -0.622 local terms energy: -125.178853 where: bonds (distance) C4'-P energy: -24.112 bonds (distance) P-C4' energy: -19.901 flat angles C4'-P-C4' energy: -27.514 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -35.933 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -400.909620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.909620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.003785 (E_RNA) where: Base-Base interactions energy: -275.931 where: short stacking energy: -129.879 Base-Backbone interact. energy: -0.001 local terms energy: -125.071885 where: bonds (distance) C4'-P energy: -23.305 bonds (distance) P-C4' energy: -22.240 flat angles C4'-P-C4' energy: -24.006 flat angles P-C4'-P energy: -17.135 tors. eta vs tors. theta energy: -38.386 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -389.993946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.993946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.075471 (E_RNA) where: Base-Base interactions energy: -264.378 where: short stacking energy: -119.867 Base-Backbone interact. energy: -0.000 local terms energy: -125.696981 where: bonds (distance) C4'-P energy: -18.311 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -26.379 flat angles P-C4'-P energy: -18.001 tors. eta vs tors. theta energy: -37.980 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: 9 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -385.160461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.160461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.413543 (E_RNA) where: Base-Base interactions energy: -271.167 where: short stacking energy: -117.774 Base-Backbone interact. energy: -0.587 local terms energy: -113.659379 where: bonds (distance) C4'-P energy: -20.704 bonds (distance) P-C4' energy: -20.950 flat angles C4'-P-C4' energy: -21.081 flat angles P-C4'-P energy: -16.282 tors. eta vs tors. theta energy: -34.642 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -363.465751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.465751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.733049 (E_RNA) where: Base-Base interactions energy: -262.400 where: short stacking energy: -109.344 Base-Backbone interact. energy: -0.190 local terms energy: -101.143045 where: bonds (distance) C4'-P energy: -19.960 bonds (distance) P-C4' energy: -15.287 flat angles C4'-P-C4' energy: -19.068 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -27.339 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: 2 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -343.470328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.470328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.027339 (E_RNA) where: Base-Base interactions energy: -228.069 where: short stacking energy: -97.834 Base-Backbone interact. energy: -0.011 local terms energy: -115.948034 where: bonds (distance) C4'-P energy: -19.123 bonds (distance) P-C4' energy: -23.368 flat angles C4'-P-C4' energy: -25.073 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -30.161 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: 10 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -336.000332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.000332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.134616 (E_RNA) where: Base-Base interactions energy: -234.975 where: short stacking energy: -100.769 Base-Backbone interact. energy: 0.805 local terms energy: -101.965172 where: bonds (distance) C4'-P energy: -16.558 bonds (distance) P-C4' energy: -22.798 flat angles C4'-P-C4' energy: -22.661 flat angles P-C4'-P energy: -11.880 tors. eta vs tors. theta energy: -28.067 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: 10, replica: 3 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -340.890105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.890105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.155700 (E_RNA) where: Base-Base interactions energy: -235.444 where: short stacking energy: -97.513 Base-Backbone interact. energy: 0.099 local terms energy: -105.811202 where: bonds (distance) C4'-P energy: -19.655 bonds (distance) P-C4' energy: -19.445 flat angles C4'-P-C4' energy: -24.023 flat angles P-C4'-P energy: -16.341 tors. eta vs tors. theta energy: -26.347 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: 1, replica: 8 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -415.024460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.024460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.396940 (E_RNA) where: Base-Base interactions energy: -283.071 where: short stacking energy: -130.949 Base-Backbone interact. energy: -0.026 local terms energy: -132.299698 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -26.989 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -37.702 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -417.343265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.343265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.361298 (E_RNA) where: Base-Base interactions energy: -285.395 where: short stacking energy: -121.723 Base-Backbone interact. energy: -0.817 local terms energy: -131.148837 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -26.258 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -36.833 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: 7 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -403.576408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.576408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.689143 (E_RNA) where: Base-Base interactions energy: -286.019 where: short stacking energy: -124.011 Base-Backbone interact. energy: -0.064 local terms energy: -117.606287 where: bonds (distance) C4'-P energy: -16.347 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -17.241 tors. eta vs tors. theta energy: -32.413 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: 5 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -405.133895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.133895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.276725 (E_RNA) where: Base-Base interactions energy: -283.334 where: short stacking energy: -121.896 Base-Backbone interact. energy: -0.345 local terms energy: -121.597016 where: bonds (distance) C4'-P energy: -19.066 bonds (distance) P-C4' energy: -21.622 flat angles C4'-P-C4' energy: -25.009 flat angles P-C4'-P energy: -16.660 tors. eta vs tors. theta energy: -39.240 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -384.968436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.968436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.094235 (E_RNA) where: Base-Base interactions energy: -259.194 where: short stacking energy: -117.172 Base-Backbone interact. energy: -0.110 local terms energy: -125.790365 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -23.297 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -34.270 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: 1 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -366.153975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.153975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.094653 (E_RNA) where: Base-Base interactions energy: -255.562 where: short stacking energy: -117.664 Base-Backbone interact. energy: -0.040 local terms energy: -111.492933 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -16.476 flat angles C4'-P-C4' energy: -21.640 flat angles P-C4'-P energy: -18.882 tors. eta vs tors. theta energy: -31.245 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -358.451849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.451849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.788694 (E_RNA) where: Base-Base interactions energy: -244.301 where: short stacking energy: -106.726 Base-Backbone interact. energy: 0.102 local terms energy: -114.589635 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -21.512 flat angles C4'-P-C4' energy: -22.413 flat angles P-C4'-P energy: -15.572 tors. eta vs tors. theta energy: -30.589 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -340.702656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.702656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.821804 (E_RNA) where: Base-Base interactions energy: -232.072 where: short stacking energy: -95.477 Base-Backbone interact. energy: -0.569 local terms energy: -108.181043 where: bonds (distance) C4'-P energy: -18.657 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -22.759 flat angles P-C4'-P energy: -15.772 tors. eta vs tors. theta energy: -27.334 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: 10 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -343.511434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.511434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.785560 (E_RNA) where: Base-Base interactions energy: -237.075 where: short stacking energy: -104.188 Base-Backbone interact. energy: 0.744 local terms energy: -107.454902 where: bonds (distance) C4'-P energy: -19.882 bonds (distance) P-C4' energy: -18.122 flat angles C4'-P-C4' energy: -26.223 flat angles P-C4'-P energy: -10.983 tors. eta vs tors. theta energy: -32.245 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: 3 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -339.459802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.459802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.725836 (E_RNA) where: Base-Base interactions energy: -227.821 where: short stacking energy: -107.350 Base-Backbone interact. energy: -0.145 local terms energy: -111.759318 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -18.207 flat angles C4'-P-C4' energy: -24.170 flat angles P-C4'-P energy: -14.953 tors. eta vs tors. theta energy: -31.084 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: 1, replica: 6 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -420.786215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.786215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.837662 (E_RNA) where: Base-Base interactions energy: -286.722 where: short stacking energy: -124.734 Base-Backbone interact. energy: -0.680 local terms energy: -133.436027 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -19.149 flat angles C4'-P-C4' energy: -27.172 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -38.223 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -417.614099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.614099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.031859 (E_RNA) where: Base-Base interactions energy: -289.681 where: short stacking energy: -135.369 Base-Backbone interact. energy: 0.044 local terms energy: -128.394486 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -25.948 flat angles P-C4'-P energy: -14.742 tors. eta vs tors. theta energy: -38.437 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -412.679620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.679620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.808407 (E_RNA) where: Base-Base interactions energy: -289.042 where: short stacking energy: -130.261 Base-Backbone interact. energy: -0.243 local terms energy: -123.523798 where: bonds (distance) C4'-P energy: -19.232 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -24.309 flat angles P-C4'-P energy: -17.199 tors. eta vs tors. theta energy: -37.223 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -392.150730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.150730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.775814 (E_RNA) where: Base-Base interactions energy: -268.382 where: short stacking energy: -126.961 Base-Backbone interact. energy: -0.386 local terms energy: -124.007499 where: bonds (distance) C4'-P energy: -20.397 bonds (distance) P-C4' energy: -21.016 flat angles C4'-P-C4' energy: -23.085 flat angles P-C4'-P energy: -19.913 tors. eta vs tors. theta energy: -39.597 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -377.978713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.978713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.184197 (E_RNA) where: Base-Base interactions energy: -258.555 where: short stacking energy: -120.390 Base-Backbone interact. energy: 0.689 local terms energy: -120.318910 where: bonds (distance) C4'-P energy: -16.642 bonds (distance) P-C4' energy: -26.182 flat angles C4'-P-C4' energy: -22.615 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -34.693 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -367.570158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.570158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.244301 (E_RNA) where: Base-Base interactions energy: -244.302 where: short stacking energy: -114.547 Base-Backbone interact. energy: -0.238 local terms energy: -123.704391 where: bonds (distance) C4'-P energy: -22.171 bonds (distance) P-C4' energy: -24.067 flat angles C4'-P-C4' energy: -26.303 flat angles P-C4'-P energy: -17.399 tors. eta vs tors. theta energy: -33.765 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -351.241642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.241642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.340332 (E_RNA) where: Base-Base interactions energy: -247.792 where: short stacking energy: -109.229 Base-Backbone interact. energy: 0.145 local terms energy: -103.693324 where: bonds (distance) C4'-P energy: -14.499 bonds (distance) P-C4' energy: -22.082 flat angles C4'-P-C4' energy: -22.101 flat angles P-C4'-P energy: -16.848 tors. eta vs tors. theta energy: -28.163 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: 9 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -362.322567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.322567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.425449 (E_RNA) where: Base-Base interactions energy: -243.568 where: short stacking energy: -94.451 Base-Backbone interact. energy: -0.302 local terms energy: -118.554734 where: bonds (distance) C4'-P energy: -21.491 bonds (distance) P-C4' energy: -26.434 flat angles C4'-P-C4' energy: -22.730 flat angles P-C4'-P energy: -16.586 tors. eta vs tors. theta energy: -31.314 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: 10 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -342.967397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.967397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.059512 (E_RNA) where: Base-Base interactions energy: -239.008 where: short stacking energy: -97.060 Base-Backbone interact. energy: -0.044 local terms energy: -104.007616 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -21.483 flat angles C4'-P-C4' energy: -19.186 flat angles P-C4'-P energy: -10.201 tors. eta vs tors. theta energy: -31.598 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: 3 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -335.980890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.980890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.541082 (E_RNA) where: Base-Base interactions energy: -237.724 where: short stacking energy: -99.690 Base-Backbone interact. energy: -0.029 local terms energy: -98.788145 where: bonds (distance) C4'-P energy: -14.798 bonds (distance) P-C4' energy: -18.774 flat angles C4'-P-C4' energy: -18.343 flat angles P-C4'-P energy: -17.866 tors. eta vs tors. theta energy: -29.008 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: 6 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -421.801775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.801775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.978801 (E_RNA) where: Base-Base interactions energy: -293.114 where: short stacking energy: -137.552 Base-Backbone interact. energy: -0.290 local terms energy: -128.574631 where: bonds (distance) C4'-P energy: -15.119 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -26.071 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -40.076 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: 8 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -411.706928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.706928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.891465 (E_RNA) where: Base-Base interactions energy: -285.870 where: short stacking energy: -132.936 Base-Backbone interact. energy: -0.002 local terms energy: -126.018534 where: bonds (distance) C4'-P energy: -19.976 bonds (distance) P-C4' energy: -22.964 flat angles C4'-P-C4' energy: -23.930 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -38.032 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -418.345015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.345015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.430969 (E_RNA) where: Base-Base interactions energy: -277.289 where: short stacking energy: -123.425 Base-Backbone interact. energy: -0.034 local terms energy: -141.107778 where: bonds (distance) C4'-P energy: -25.541 bonds (distance) P-C4' energy: -28.355 flat angles C4'-P-C4' energy: -24.444 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -40.942 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: 5 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -400.445186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.445186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.630196 (E_RNA) where: Base-Base interactions energy: -280.475 where: short stacking energy: -125.052 Base-Backbone interact. energy: -0.017 local terms energy: -120.138098 where: bonds (distance) C4'-P energy: -14.466 bonds (distance) P-C4' energy: -22.860 flat angles C4'-P-C4' energy: -25.174 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -37.990 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: 4 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -374.293517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.293517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.601061 (E_RNA) where: Base-Base interactions energy: -255.652 where: short stacking energy: -107.140 Base-Backbone interact. energy: -0.104 local terms energy: -118.844432 where: bonds (distance) C4'-P energy: -21.827 bonds (distance) P-C4' energy: -21.837 flat angles C4'-P-C4' energy: -22.427 flat angles P-C4'-P energy: -20.380 tors. eta vs tors. theta energy: -32.373 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: 243 Temperature: 1.150000 Total energy: -360.725786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.725786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.491105 (E_RNA) where: Base-Base interactions energy: -240.807 where: short stacking energy: -104.201 Base-Backbone interact. energy: -0.013 local terms energy: -120.670884 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -19.818 flat angles C4'-P-C4' energy: -26.918 flat angles P-C4'-P energy: -12.486 tors. eta vs tors. theta energy: -36.070 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -369.736213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.736213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.971514 (E_RNA) where: Base-Base interactions energy: -255.335 where: short stacking energy: -117.487 Base-Backbone interact. energy: -0.110 local terms energy: -114.526157 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -23.326 flat angles C4'-P-C4' energy: -26.819 flat angles P-C4'-P energy: -11.001 tors. eta vs tors. theta energy: -28.126 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: 243 Temperature: 1.250000 Total energy: -358.825801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.825801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.183563 (E_RNA) where: Base-Base interactions energy: -246.870 where: short stacking energy: -107.212 Base-Backbone interact. energy: -0.006 local terms energy: -112.308209 where: bonds (distance) C4'-P energy: -19.822 bonds (distance) P-C4' energy: -24.475 flat angles C4'-P-C4' energy: -25.745 flat angles P-C4'-P energy: -8.692 tors. eta vs tors. theta energy: -33.574 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -348.032716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.032716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.344139 (E_RNA) where: Base-Base interactions energy: -244.817 where: short stacking energy: -99.862 Base-Backbone interact. energy: -0.281 local terms energy: -103.246691 where: bonds (distance) C4'-P energy: -17.011 bonds (distance) P-C4' energy: -17.508 flat angles C4'-P-C4' energy: -20.755 flat angles P-C4'-P energy: -15.655 tors. eta vs tors. theta energy: -32.318 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: 3 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -331.923855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.923855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.538659 (E_RNA) where: Base-Base interactions energy: -219.004 where: short stacking energy: -97.128 Base-Backbone interact. energy: -0.421 local terms energy: -113.114444 where: bonds (distance) C4'-P energy: -18.140 bonds (distance) P-C4' energy: -24.959 flat angles C4'-P-C4' energy: -23.445 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -25.862 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: 6 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -418.204329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.204329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.475276 (E_RNA) where: Base-Base interactions energy: -289.892 where: short stacking energy: -130.865 Base-Backbone interact. energy: -0.486 local terms energy: -128.097201 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -21.696 flat angles C4'-P-C4' energy: -22.431 flat angles P-C4'-P energy: -21.601 tors. eta vs tors. theta energy: -40.618 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -406.608517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.608517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.767833 (E_RNA) where: Base-Base interactions energy: -277.173 where: short stacking energy: -132.907 Base-Backbone interact. energy: -0.293 local terms energy: -129.301923 where: bonds (distance) C4'-P energy: -23.989 bonds (distance) P-C4' energy: -25.612 flat angles C4'-P-C4' energy: -25.203 flat angles P-C4'-P energy: -15.614 tors. eta vs tors. theta energy: -38.884 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: 244 Temperature: 1.000000 Total energy: -405.594493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.594493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.890536 (E_RNA) where: Base-Base interactions energy: -281.786 where: short stacking energy: -123.806 Base-Backbone interact. energy: -0.418 local terms energy: -123.686425 where: bonds (distance) C4'-P energy: -15.944 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -25.937 flat angles P-C4'-P energy: -17.293 tors. eta vs tors. theta energy: -39.632 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: 5 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -396.817404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.817404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.100144 (E_RNA) where: Base-Base interactions energy: -268.475 where: short stacking energy: -119.603 Base-Backbone interact. energy: -0.029 local terms energy: -128.595609 where: bonds (distance) C4'-P energy: -17.474 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -26.840 flat angles P-C4'-P energy: -17.515 tors. eta vs tors. theta energy: -39.991 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -378.595901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.595901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.228125 (E_RNA) where: Base-Base interactions energy: -256.305 where: short stacking energy: -111.036 Base-Backbone interact. energy: -0.904 local terms energy: -122.018948 where: bonds (distance) C4'-P energy: -20.399 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -26.889 flat angles P-C4'-P energy: -16.941 tors. eta vs tors. theta energy: -33.374 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -358.399474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.399474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.727438 (E_RNA) where: Base-Base interactions energy: -238.918 where: short stacking energy: -106.077 Base-Backbone interact. energy: -0.048 local terms energy: -119.761572 where: bonds (distance) C4'-P energy: -22.374 bonds (distance) P-C4' energy: -22.062 flat angles C4'-P-C4' energy: -26.852 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -29.085 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -372.527299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.527299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.643651 (E_RNA) where: Base-Base interactions energy: -252.675 where: short stacking energy: -113.783 Base-Backbone interact. energy: -0.466 local terms energy: -119.503290 where: bonds (distance) C4'-P energy: -17.235 bonds (distance) P-C4' energy: -25.418 flat angles C4'-P-C4' energy: -23.800 flat angles P-C4'-P energy: -19.247 tors. eta vs tors. theta energy: -33.803 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: 2 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -364.795466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.795466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.985039 (E_RNA) where: Base-Base interactions energy: -254.597 where: short stacking energy: -110.406 Base-Backbone interact. energy: -0.197 local terms energy: -110.190193 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -19.281 flat angles C4'-P-C4' energy: -22.403 flat angles P-C4'-P energy: -13.557 tors. eta vs tors. theta energy: -32.652 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -331.024557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.024557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.036600 (E_RNA) where: Base-Base interactions energy: -234.925 where: short stacking energy: -97.780 Base-Backbone interact. energy: 0.625 local terms energy: -96.735896 where: bonds (distance) C4'-P energy: -16.846 bonds (distance) P-C4' energy: -17.647 flat angles C4'-P-C4' energy: -21.467 flat angles P-C4'-P energy: -13.759 tors. eta vs tors. theta energy: -27.017 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: 9 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -326.689519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.689519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.126679 (E_RNA) where: Base-Base interactions energy: -221.300 where: short stacking energy: -98.849 Base-Backbone interact. energy: -0.100 local terms energy: -105.726663 where: bonds (distance) C4'-P energy: -17.588 bonds (distance) P-C4' energy: -14.818 flat angles C4'-P-C4' energy: -23.733 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -28.272 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -415.213798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.213798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.327433 (E_RNA) where: Base-Base interactions energy: -288.266 where: short stacking energy: -125.910 Base-Backbone interact. energy: -0.150 local terms energy: -126.911439 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -27.096 flat angles P-C4'-P energy: -16.912 tors. eta vs tors. theta energy: -35.206 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: 7 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -407.211955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.211955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.314562 (E_RNA) where: Base-Base interactions energy: -275.994 where: short stacking energy: -121.258 Base-Backbone interact. energy: -0.768 local terms energy: -130.553081 where: bonds (distance) C4'-P energy: -26.964 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -21.790 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -39.342 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -402.930001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.930001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.095903 (E_RNA) where: Base-Base interactions energy: -274.954 where: short stacking energy: -135.701 Base-Backbone interact. energy: -0.023 local terms energy: -128.118653 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -22.765 flat angles C4'-P-C4' energy: -24.802 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -38.095 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: 1 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -380.968710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.968710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.304958 (E_RNA) where: Base-Base interactions energy: -252.620 where: short stacking energy: -106.584 Base-Backbone interact. energy: -0.039 local terms energy: -128.646422 where: bonds (distance) C4'-P energy: -21.856 bonds (distance) P-C4' energy: -26.651 flat angles C4'-P-C4' energy: -24.790 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -35.706 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -385.447073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.447073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.034013 (E_RNA) where: Base-Base interactions energy: -270.495 where: short stacking energy: -125.176 Base-Backbone interact. energy: 3.123 local terms energy: -118.661884 where: bonds (distance) C4'-P energy: -18.083 bonds (distance) P-C4' energy: -23.515 flat angles C4'-P-C4' energy: -21.294 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -36.095 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -380.736930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.736930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.991341 (E_RNA) where: Base-Base interactions energy: -258.914 where: short stacking energy: -113.267 Base-Backbone interact. energy: -0.026 local terms energy: -122.052075 where: bonds (distance) C4'-P energy: -18.857 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -24.692 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -31.403 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: 4 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -358.733826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.733826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.969215 (E_RNA) where: Base-Base interactions energy: -250.121 where: short stacking energy: -108.716 Base-Backbone interact. energy: -1.253 local terms energy: -107.595473 where: bonds (distance) C4'-P energy: -19.976 bonds (distance) P-C4' energy: -18.997 flat angles C4'-P-C4' energy: -18.281 flat angles P-C4'-P energy: -15.486 tors. eta vs tors. theta energy: -34.855 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -348.072450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.072450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.270727 (E_RNA) where: Base-Base interactions energy: -230.989 where: short stacking energy: -97.341 Base-Backbone interact. energy: -0.009 local terms energy: -117.272634 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -21.800 flat angles P-C4'-P energy: -16.722 tors. eta vs tors. theta energy: -30.940 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -336.436228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.436228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.855168 (E_RNA) where: Base-Base interactions energy: -234.753 where: short stacking energy: -103.023 Base-Backbone interact. energy: -0.068 local terms energy: -102.033702 where: bonds (distance) C4'-P energy: -20.623 bonds (distance) P-C4' energy: -19.044 flat angles C4'-P-C4' energy: -16.167 flat angles P-C4'-P energy: -17.758 tors. eta vs tors. theta energy: -28.441 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: 9 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -319.837672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.837672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.551998 (E_RNA) where: Base-Base interactions energy: -226.904 where: short stacking energy: -104.759 Base-Backbone interact. energy: -0.759 local terms energy: -92.889690 where: bonds (distance) C4'-P energy: -16.900 bonds (distance) P-C4' energy: -14.597 flat angles C4'-P-C4' energy: -22.937 flat angles P-C4'-P energy: -10.591 tors. eta vs tors. theta energy: -27.864 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -417.685683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.685683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.891034 (E_RNA) where: Base-Base interactions energy: -282.903 where: short stacking energy: -124.027 Base-Backbone interact. energy: -0.617 local terms energy: -134.370896 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -27.109 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -38.090 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: 7 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -409.474026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.474026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.579709 (E_RNA) where: Base-Base interactions energy: -280.255 where: short stacking energy: -123.820 Base-Backbone interact. energy: -0.281 local terms energy: -129.043999 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -23.487 flat angles C4'-P-C4' energy: -24.981 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -36.081 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: 246 Temperature: 1.000000 Total energy: -401.514829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.514829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.603930 (E_RNA) where: Base-Base interactions energy: -272.562 where: short stacking energy: -126.742 Base-Backbone interact. energy: -0.062 local terms energy: -128.980496 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -26.787 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -36.650 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: 246 Temperature: 1.050000 Total energy: -384.951655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.951655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.981096 (E_RNA) where: Base-Base interactions energy: -261.552 where: short stacking energy: -112.368 Base-Backbone interact. energy: -0.461 local terms energy: -122.967900 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -18.490 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -15.839 tors. eta vs tors. theta energy: -35.108 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: 5 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -386.798487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.798487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.137456 (E_RNA) where: Base-Base interactions energy: -271.497 where: short stacking energy: -119.090 Base-Backbone interact. energy: -0.330 local terms energy: -115.310195 where: bonds (distance) C4'-P energy: -16.414 bonds (distance) P-C4' energy: -15.110 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -17.270 tors. eta vs tors. theta energy: -37.988 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: 10 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -362.729874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.729874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.907924 (E_RNA) where: Base-Base interactions energy: -247.238 where: short stacking energy: -112.979 Base-Backbone interact. energy: -0.001 local terms energy: -115.669501 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -22.516 flat angles C4'-P-C4' energy: -22.943 flat angles P-C4'-P energy: -17.131 tors. eta vs tors. theta energy: -29.909 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: 4 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -371.253374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.253374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.748341 (E_RNA) where: Base-Base interactions energy: -248.281 where: short stacking energy: -100.545 Base-Backbone interact. energy: -0.176 local terms energy: -123.291858 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -22.956 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -35.156 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -352.076904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.076904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.435613 (E_RNA) where: Base-Base interactions energy: -245.496 where: short stacking energy: -103.273 Base-Backbone interact. energy: -0.213 local terms energy: -106.726418 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -15.816 flat angles C4'-P-C4' energy: -21.858 flat angles P-C4'-P energy: -17.310 tors. eta vs tors. theta energy: -30.650 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -345.469215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.469215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.778838 (E_RNA) where: Base-Base interactions energy: -244.245 where: short stacking energy: -102.833 Base-Backbone interact. energy: -0.171 local terms energy: -101.363056 where: bonds (distance) C4'-P energy: -17.744 bonds (distance) P-C4' energy: -19.006 flat angles C4'-P-C4' energy: -22.713 flat angles P-C4'-P energy: -9.442 tors. eta vs tors. theta energy: -32.458 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: 9 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -319.352369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.352369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.574049 (E_RNA) where: Base-Base interactions energy: -221.616 where: short stacking energy: -94.106 Base-Backbone interact. energy: -1.133 local terms energy: -96.825231 where: bonds (distance) C4'-P energy: -17.654 bonds (distance) P-C4' energy: -20.480 flat angles C4'-P-C4' energy: -22.103 flat angles P-C4'-P energy: -13.095 tors. eta vs tors. theta energy: -23.493 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: 247 Temperature: 0.900000 Total energy: -422.644766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.644766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.759613 (E_RNA) where: Base-Base interactions energy: -288.892 where: short stacking energy: -130.567 Base-Backbone interact. energy: -1.038 local terms energy: -132.829440 where: bonds (distance) C4'-P energy: -23.926 bonds (distance) P-C4' energy: -26.819 flat angles C4'-P-C4' energy: -25.151 flat angles P-C4'-P energy: -18.257 tors. eta vs tors. theta energy: -38.677 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: 7 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -406.293827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.293827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.658675 (E_RNA) where: Base-Base interactions energy: -273.827 where: short stacking energy: -123.378 Base-Backbone interact. energy: -0.004 local terms energy: -132.827762 where: bonds (distance) C4'-P energy: -18.912 bonds (distance) P-C4' energy: -29.781 flat angles C4'-P-C4' energy: -24.740 flat angles P-C4'-P energy: -20.750 tors. eta vs tors. theta energy: -38.644 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -401.003310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.003310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.157226 (E_RNA) where: Base-Base interactions energy: -278.224 where: short stacking energy: -123.994 Base-Backbone interact. energy: -0.281 local terms energy: -122.651627 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -22.189 flat angles C4'-P-C4' energy: -22.223 flat angles P-C4'-P energy: -15.253 tors. eta vs tors. theta energy: -40.651 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: 5 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -385.500800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.500800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.012799 (E_RNA) where: Base-Base interactions energy: -265.332 where: short stacking energy: -127.114 Base-Backbone interact. energy: -0.895 local terms energy: -119.786135 where: bonds (distance) C4'-P energy: -21.227 bonds (distance) P-C4' energy: -18.308 flat angles C4'-P-C4' energy: -24.428 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -35.120 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -388.863839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.863839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.016725 (E_RNA) where: Base-Base interactions energy: -261.527 where: short stacking energy: -112.141 Base-Backbone interact. energy: -0.587 local terms energy: -126.902334 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -25.261 flat angles C4'-P-C4' energy: -26.080 flat angles P-C4'-P energy: -16.812 tors. eta vs tors. theta energy: -36.669 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: 4 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -376.965571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.965571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.469809 (E_RNA) where: Base-Base interactions energy: -263.445 where: short stacking energy: -127.076 Base-Backbone interact. energy: -0.036 local terms energy: -113.988356 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -23.118 flat angles C4'-P-C4' energy: -20.480 flat angles P-C4'-P energy: -8.005 tors. eta vs tors. theta energy: -39.066 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -368.521581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.521581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.131576 (E_RNA) where: Base-Base interactions energy: -253.613 where: short stacking energy: -109.807 Base-Backbone interact. energy: -0.964 local terms energy: -114.554910 where: bonds (distance) C4'-P energy: -23.007 bonds (distance) P-C4' energy: -19.707 flat angles C4'-P-C4' energy: -27.290 flat angles P-C4'-P energy: -15.642 tors. eta vs tors. theta energy: -28.908 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -372.174100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.174100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.258471 (E_RNA) where: Base-Base interactions energy: -253.856 where: short stacking energy: -119.786 Base-Backbone interact. energy: -0.212 local terms energy: -118.191041 where: bonds (distance) C4'-P energy: -19.853 bonds (distance) P-C4' energy: -18.391 flat angles C4'-P-C4' energy: -26.186 flat angles P-C4'-P energy: -16.375 tors. eta vs tors. theta energy: -37.386 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -340.715987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.715987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.903721 (E_RNA) where: Base-Base interactions energy: -237.875 where: short stacking energy: -100.408 Base-Backbone interact. energy: -0.186 local terms energy: -102.842205 where: bonds (distance) C4'-P energy: -22.105 bonds (distance) P-C4' energy: -19.787 flat angles C4'-P-C4' energy: -18.375 flat angles P-C4'-P energy: -12.603 tors. eta vs tors. theta energy: -29.972 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: 9 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -322.367963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.367963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.984386 (E_RNA) where: Base-Base interactions energy: -228.976 where: short stacking energy: -100.101 Base-Backbone interact. energy: -0.301 local terms energy: -93.707454 where: bonds (distance) C4'-P energy: -12.859 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -18.502 flat angles P-C4'-P energy: -13.382 tors. eta vs tors. theta energy: -24.427 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: 7 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -420.195373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.195373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.442317 (E_RNA) where: Base-Base interactions energy: -280.162 where: short stacking energy: -134.416 Base-Backbone interact. energy: -1.427 local terms energy: -138.853797 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -24.320 flat angles C4'-P-C4' energy: -29.794 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -41.986 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -409.229971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.229971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.381678 (E_RNA) where: Base-Base interactions energy: -277.667 where: short stacking energy: -116.991 Base-Backbone interact. energy: -0.630 local terms energy: -131.084133 where: bonds (distance) C4'-P energy: -24.138 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -19.468 tors. eta vs tors. theta energy: -34.326 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: 248 Temperature: 1.000000 Total energy: -400.955337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.955337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.966751 (E_RNA) where: Base-Base interactions energy: -276.867 where: short stacking energy: -125.717 Base-Backbone interact. energy: -0.005 local terms energy: -125.094880 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -19.986 flat angles C4'-P-C4' energy: -25.179 flat angles P-C4'-P energy: -14.810 tors. eta vs tors. theta energy: -40.574 Dist. restrs. and SS energy: 1.011 (S_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: 248 Temperature: 1.050000 Total energy: -405.190229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.190229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.353392 (E_RNA) where: Base-Base interactions energy: -289.210 where: short stacking energy: -132.990 Base-Backbone interact. energy: -0.580 local terms energy: -115.563167 where: bonds (distance) C4'-P energy: -24.071 bonds (distance) P-C4' energy: -18.416 flat angles C4'-P-C4' energy: -23.174 flat angles P-C4'-P energy: -15.430 tors. eta vs tors. theta energy: -34.472 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: 4 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -393.656111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.656111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.128675 (E_RNA) where: Base-Base interactions energy: -276.853 where: short stacking energy: -121.983 Base-Backbone interact. energy: -0.015 local terms energy: -117.260747 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -12.836 flat angles C4'-P-C4' energy: -28.055 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -32.776 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: 6, replica: 1 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -382.865113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.865113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.098748 (E_RNA) where: Base-Base interactions energy: -274.884 where: short stacking energy: -122.096 Base-Backbone interact. energy: -0.003 local terms energy: -108.212032 where: bonds (distance) C4'-P energy: -18.925 bonds (distance) P-C4' energy: -17.729 flat angles C4'-P-C4' energy: -23.542 flat angles P-C4'-P energy: -12.424 tors. eta vs tors. theta energy: -35.592 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -358.277917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.277917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.790572 (E_RNA) where: Base-Base interactions energy: -246.022 where: short stacking energy: -106.228 Base-Backbone interact. energy: -0.824 local terms energy: -112.944459 where: bonds (distance) C4'-P energy: -23.169 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -20.216 flat angles P-C4'-P energy: -16.013 tors. eta vs tors. theta energy: -29.722 Dist. restrs. and SS energy: 1.513 (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: 10 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -352.772445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.772445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.050310 (E_RNA) where: Base-Base interactions energy: -246.242 where: short stacking energy: -101.530 Base-Backbone interact. energy: -1.211 local terms energy: -105.598121 where: bonds (distance) C4'-P energy: -14.931 bonds (distance) P-C4' energy: -22.744 flat angles C4'-P-C4' energy: -22.609 flat angles P-C4'-P energy: -14.555 tors. eta vs tors. theta energy: -30.760 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: 9 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -338.368288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.368288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.952074 (E_RNA) where: Base-Base interactions energy: -236.178 where: short stacking energy: -96.014 Base-Backbone interact. energy: 0.515 local terms energy: -103.288305 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -21.016 flat angles C4'-P-C4' energy: -18.037 flat angles P-C4'-P energy: -16.067 tors. eta vs tors. theta energy: -22.571 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -327.989166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.989166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.197041 (E_RNA) where: Base-Base interactions energy: -231.204 where: short stacking energy: -96.185 Base-Backbone interact. energy: -0.534 local terms energy: -96.458617 where: bonds (distance) C4'-P energy: -20.104 bonds (distance) P-C4' energy: -19.706 flat angles C4'-P-C4' energy: -15.390 flat angles P-C4'-P energy: -13.098 tors. eta vs tors. theta energy: -28.161 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: 7 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -424.132401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.132401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.197321 (E_RNA) where: Base-Base interactions energy: -282.776 where: short stacking energy: -131.512 Base-Backbone interact. energy: -1.503 local terms energy: -139.918961 where: bonds (distance) C4'-P energy: -27.420 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -26.269 flat angles P-C4'-P energy: -18.415 tors. eta vs tors. theta energy: -41.353 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: 249 Temperature: 0.950000 Total energy: -419.746016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.746016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.797747 (E_RNA) where: Base-Base interactions energy: -289.366 where: short stacking energy: -139.349 Base-Backbone interact. energy: -0.006 local terms energy: -130.425693 where: bonds (distance) C4'-P energy: -21.185 bonds (distance) P-C4' energy: -22.037 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -37.379 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: 6 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -397.744717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.744717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.918477 (E_RNA) where: Base-Base interactions energy: -277.310 where: short stacking energy: -119.341 Base-Backbone interact. energy: -0.355 local terms energy: -120.253131 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -21.503 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -33.305 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: 249 Temperature: 1.050000 Total energy: -391.964701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.964701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.035286 (E_RNA) where: Base-Base interactions energy: -275.065 where: short stacking energy: -122.279 Base-Backbone interact. energy: -0.247 local terms energy: -116.723529 where: bonds (distance) C4'-P energy: -21.571 bonds (distance) P-C4' energy: -21.269 flat angles C4'-P-C4' energy: -25.923 flat angles P-C4'-P energy: -14.932 tors. eta vs tors. theta energy: -33.028 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -385.010479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.010479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.311407 (E_RNA) where: Base-Base interactions energy: -258.812 where: short stacking energy: -111.433 Base-Backbone interact. energy: -0.006 local terms energy: -126.493423 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -22.675 flat angles C4'-P-C4' energy: -26.262 flat angles P-C4'-P energy: -18.310 tors. eta vs tors. theta energy: -35.300 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -356.527290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.527290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.825354 (E_RNA) where: Base-Base interactions energy: -243.354 where: short stacking energy: -101.199 Base-Backbone interact. energy: -0.019 local terms energy: -113.452444 where: bonds (distance) C4'-P energy: -18.961 bonds (distance) P-C4' energy: -24.333 flat angles C4'-P-C4' energy: -25.056 flat angles P-C4'-P energy: -17.322 tors. eta vs tors. theta energy: -27.780 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: 1 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -370.228779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.228779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.326659 (E_RNA) where: Base-Base interactions energy: -255.500 where: short stacking energy: -116.654 Base-Backbone interact. energy: -0.066 local terms energy: -114.759779 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -23.756 flat angles P-C4'-P energy: -15.166 tors. eta vs tors. theta energy: -33.927 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: 8, replica: 10 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -350.014908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.014908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.468100 (E_RNA) where: Base-Base interactions energy: -243.917 where: short stacking energy: -105.830 Base-Backbone interact. energy: -0.459 local terms energy: -106.092244 where: bonds (distance) C4'-P energy: -17.286 bonds (distance) P-C4' energy: -18.215 flat angles C4'-P-C4' energy: -23.550 flat angles P-C4'-P energy: -17.439 tors. eta vs tors. theta energy: -29.602 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: 9 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -345.514664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.514664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.941733 (E_RNA) where: Base-Base interactions energy: -236.325 where: short stacking energy: -103.661 Base-Backbone interact. energy: -0.617 local terms energy: -108.999279 where: bonds (distance) C4'-P energy: -23.197 bonds (distance) P-C4' energy: -13.206 flat angles C4'-P-C4' energy: -26.521 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: -29.342 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -342.888542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.888542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.651696 (E_RNA) where: Base-Base interactions energy: -228.034 where: short stacking energy: -98.321 Base-Backbone interact. energy: -0.102 local terms energy: -115.515969 where: bonds (distance) C4'-P energy: -17.231 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -25.717 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -28.787 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -415.952944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.952944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.088411 (E_RNA) where: Base-Base interactions energy: -285.737 where: short stacking energy: -126.351 Base-Backbone interact. energy: -0.003 local terms energy: -130.348921 where: bonds (distance) C4'-P energy: -24.589 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -26.505 flat angles P-C4'-P energy: -13.539 tors. eta vs tors. theta energy: -39.992 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -412.217428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.217428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.879359 (E_RNA) where: Base-Base interactions energy: -282.090 where: short stacking energy: -130.260 Base-Backbone interact. energy: -0.406 local terms energy: -130.383884 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -26.968 flat angles P-C4'-P energy: -14.694 tors. eta vs tors. theta energy: -39.726 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -400.452149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.452149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.856444 (E_RNA) where: Base-Base interactions energy: -277.394 where: short stacking energy: -123.667 Base-Backbone interact. energy: -0.988 local terms energy: -122.474762 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -18.295 flat angles C4'-P-C4' energy: -21.245 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -39.898 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -396.153698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.153698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.599812 (E_RNA) where: Base-Base interactions energy: -274.148 where: short stacking energy: -127.207 Base-Backbone interact. energy: -0.000 local terms energy: -122.451036 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -17.208 flat angles C4'-P-C4' energy: -27.142 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: -39.981 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -362.937508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.937508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.130522 (E_RNA) where: Base-Base interactions energy: -244.144 where: short stacking energy: -106.829 Base-Backbone interact. energy: -0.160 local terms energy: -118.826761 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -19.888 flat angles C4'-P-C4' energy: -27.135 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -27.351 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -371.297607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.297607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.411175 (E_RNA) where: Base-Base interactions energy: -257.159 where: short stacking energy: -112.601 Base-Backbone interact. energy: -0.550 local terms energy: -113.702259 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -22.106 flat angles C4'-P-C4' energy: -24.647 flat angles P-C4'-P energy: -11.723 tors. eta vs tors. theta energy: -31.729 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: 1 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -370.056878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.056878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.876379 (E_RNA) where: Base-Base interactions energy: -254.221 where: short stacking energy: -123.704 Base-Backbone interact. energy: -0.279 local terms energy: -116.376556 where: bonds (distance) C4'-P energy: -12.824 bonds (distance) P-C4' energy: -17.801 flat angles C4'-P-C4' energy: -30.540 flat angles P-C4'-P energy: -16.479 tors. eta vs tors. theta energy: -38.733 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -380.851059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.851059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.002021 (E_RNA) where: Base-Base interactions energy: -261.416 where: short stacking energy: -119.348 Base-Backbone interact. energy: -0.038 local terms energy: -119.548508 where: bonds (distance) C4'-P energy: -18.035 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -24.954 flat angles P-C4'-P energy: -17.470 tors. eta vs tors. theta energy: -36.072 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -358.894919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.894919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.994423 (E_RNA) where: Base-Base interactions energy: -257.302 where: short stacking energy: -109.414 Base-Backbone interact. energy: -0.061 local terms energy: -101.630751 where: bonds (distance) C4'-P energy: -17.852 bonds (distance) P-C4' energy: -16.036 flat angles C4'-P-C4' energy: -18.053 flat angles P-C4'-P energy: -16.433 tors. eta vs tors. theta energy: -33.257 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -336.044990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.044990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.301352 (E_RNA) where: Base-Base interactions energy: -231.351 where: short stacking energy: -106.938 Base-Backbone interact. energy: -0.005 local terms energy: -104.945568 where: bonds (distance) C4'-P energy: -16.506 bonds (distance) P-C4' energy: -17.552 flat angles C4'-P-C4' energy: -28.088 flat angles P-C4'-P energy: -12.024 tors. eta vs tors. theta energy: -30.775 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: 7 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -415.624643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.624643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.851047 (E_RNA) where: Base-Base interactions energy: -287.275 where: short stacking energy: -128.609 Base-Backbone interact. energy: -0.377 local terms energy: -128.198889 where: bonds (distance) C4'-P energy: -22.718 bonds (distance) P-C4' energy: -23.387 flat angles C4'-P-C4' energy: -24.930 flat angles P-C4'-P energy: -18.991 tors. eta vs tors. theta energy: -38.174 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -416.484997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.484997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.749130 (E_RNA) where: Base-Base interactions energy: -286.234 where: short stacking energy: -116.080 Base-Backbone interact. energy: -0.214 local terms energy: -130.300955 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -28.787 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -34.976 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -400.475357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.475357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.868982 (E_RNA) where: Base-Base interactions energy: -270.360 where: short stacking energy: -119.190 Base-Backbone interact. energy: -0.219 local terms energy: -130.290080 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -27.283 flat angles C4'-P-C4' energy: -26.949 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: -37.661 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -390.058027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.058027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.246655 (E_RNA) where: Base-Base interactions energy: -270.885 where: short stacking energy: -124.140 Base-Backbone interact. energy: -0.774 local terms energy: -118.587851 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -20.187 flat angles C4'-P-C4' energy: -23.438 flat angles P-C4'-P energy: -17.401 tors. eta vs tors. theta energy: -35.747 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: 2 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -368.341864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.341864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.502004 (E_RNA) where: Base-Base interactions energy: -250.338 where: short stacking energy: -106.400 Base-Backbone interact. energy: -1.038 local terms energy: -118.125364 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -23.658 flat angles C4'-P-C4' energy: -23.263 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: -29.938 Dist. restrs. and SS energy: 1.160 (S_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: 251 Temperature: 1.150000 Total energy: -391.613457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.613457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.917021 (E_RNA) where: Base-Base interactions energy: -266.207 where: short stacking energy: -122.627 Base-Backbone interact. energy: 0.241 local terms energy: -125.951093 where: bonds (distance) C4'-P energy: -17.268 bonds (distance) P-C4' energy: -27.115 flat angles C4'-P-C4' energy: -26.442 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -36.865 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: 8 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -359.327126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.327126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.818684 (E_RNA) where: Base-Base interactions energy: -246.102 where: short stacking energy: -114.809 Base-Backbone interact. energy: -0.045 local terms energy: -113.671195 where: bonds (distance) C4'-P energy: -18.362 bonds (distance) P-C4' energy: -22.460 flat angles C4'-P-C4' energy: -22.914 flat angles P-C4'-P energy: -15.216 tors. eta vs tors. theta energy: -34.719 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: 8, replica: 10 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -357.193032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.193032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.346321 (E_RNA) where: Base-Base interactions energy: -239.183 where: short stacking energy: -102.244 Base-Backbone interact. energy: 1.154 local terms energy: -119.317627 where: bonds (distance) C4'-P energy: -18.182 bonds (distance) P-C4' energy: -25.045 flat angles C4'-P-C4' energy: -24.987 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: -30.590 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -350.736403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.736403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.931364 (E_RNA) where: Base-Base interactions energy: -249.800 where: short stacking energy: -109.820 Base-Backbone interact. energy: -0.330 local terms energy: -100.801638 where: bonds (distance) C4'-P energy: -15.295 bonds (distance) P-C4' energy: -19.777 flat angles C4'-P-C4' energy: -18.858 flat angles P-C4'-P energy: -18.704 tors. eta vs tors. theta energy: -28.168 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: 9 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -331.956096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.956096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.151944 (E_RNA) where: Base-Base interactions energy: -226.187 where: short stacking energy: -94.646 Base-Backbone interact. energy: -1.725 local terms energy: -104.240351 where: bonds (distance) C4'-P energy: -20.568 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -17.245 flat angles P-C4'-P energy: -16.406 tors. eta vs tors. theta energy: -26.727 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -425.932320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.932320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.996474 (E_RNA) where: Base-Base interactions energy: -290.047 where: short stacking energy: -127.299 Base-Backbone interact. energy: -0.124 local terms energy: -135.825610 where: bonds (distance) C4'-P energy: -25.872 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -25.902 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -39.141 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: 6 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -419.308889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.308889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.421811 (E_RNA) where: Base-Base interactions energy: -286.387 where: short stacking energy: -130.999 Base-Backbone interact. energy: -1.236 local terms energy: -131.798485 where: bonds (distance) C4'-P energy: -26.360 bonds (distance) P-C4' energy: -22.527 flat angles C4'-P-C4' energy: -27.902 flat angles P-C4'-P energy: -14.999 tors. eta vs tors. theta energy: -40.011 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -400.772564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.772564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.897617 (E_RNA) where: Base-Base interactions energy: -265.026 where: short stacking energy: -112.316 Base-Backbone interact. energy: 0.125 local terms energy: -135.997016 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -21.604 flat angles C4'-P-C4' energy: -25.894 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -37.760 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -378.494269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.494269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.737049 (E_RNA) where: Base-Base interactions energy: -257.603 where: short stacking energy: -123.439 Base-Backbone interact. energy: -0.044 local terms energy: -121.089775 where: bonds (distance) C4'-P energy: -16.813 bonds (distance) P-C4' energy: -21.805 flat angles C4'-P-C4' energy: -26.833 flat angles P-C4'-P energy: -18.991 tors. eta vs tors. theta energy: -36.648 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -379.628891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.628891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.061104 (E_RNA) where: Base-Base interactions energy: -256.278 where: short stacking energy: -109.039 Base-Backbone interact. energy: 0.742 local terms energy: -124.525945 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -24.356 flat angles C4'-P-C4' energy: -24.854 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -33.299 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: 2 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -365.208046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.208046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.698216 (E_RNA) where: Base-Base interactions energy: -247.559 where: short stacking energy: -109.585 Base-Backbone interact. energy: -0.860 local terms energy: -117.278332 where: bonds (distance) C4'-P energy: -21.587 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -21.538 flat angles P-C4'-P energy: -17.443 tors. eta vs tors. theta energy: -31.491 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -369.111839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.111839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.964060 (E_RNA) where: Base-Base interactions energy: -252.977 where: short stacking energy: -120.417 Base-Backbone interact. energy: -0.001 local terms energy: -116.985350 where: bonds (distance) C4'-P energy: -18.730 bonds (distance) P-C4' energy: -22.564 flat angles C4'-P-C4' energy: -23.384 flat angles P-C4'-P energy: -14.199 tors. eta vs tors. theta energy: -38.107 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -351.510164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.510164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.733881 (E_RNA) where: Base-Base interactions energy: -247.746 where: short stacking energy: -105.904 Base-Backbone interact. energy: -0.567 local terms energy: -103.420681 where: bonds (distance) C4'-P energy: -21.975 bonds (distance) P-C4' energy: -15.203 flat angles C4'-P-C4' energy: -24.995 flat angles P-C4'-P energy: -14.615 tors. eta vs tors. theta energy: -26.633 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: 9, replica: 3 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -369.157678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.157678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.366425 (E_RNA) where: Base-Base interactions energy: -251.927 where: short stacking energy: -107.018 Base-Backbone interact. energy: -0.252 local terms energy: -117.187254 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -24.246 flat angles P-C4'-P energy: -16.745 tors. eta vs tors. theta energy: -28.964 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: 9 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -336.144021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.144021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.810574 (E_RNA) where: Base-Base interactions energy: -223.342 where: short stacking energy: -96.071 Base-Backbone interact. energy: -0.204 local terms energy: -114.264333 where: bonds (distance) C4'-P energy: -17.658 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -24.785 flat angles P-C4'-P energy: -14.942 tors. eta vs tors. theta energy: -32.712 Dist. restrs. and SS energy: 1.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -412.405577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.405577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.499522 (E_RNA) where: Base-Base interactions energy: -290.357 where: short stacking energy: -121.350 Base-Backbone interact. energy: -0.151 local terms energy: -121.991383 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -27.858 flat angles C4'-P-C4' energy: -24.440 flat angles P-C4'-P energy: -12.863 tors. eta vs tors. theta energy: -33.246 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -408.866325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.866325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.021770 (E_RNA) where: Base-Base interactions energy: -273.597 where: short stacking energy: -123.539 Base-Backbone interact. energy: -0.058 local terms energy: -135.367032 where: bonds (distance) C4'-P energy: -20.167 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -27.864 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -39.468 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: 6 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -406.010546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.010546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.088135 (E_RNA) where: Base-Base interactions energy: -275.164 where: short stacking energy: -119.180 Base-Backbone interact. energy: -0.001 local terms energy: -130.923311 where: bonds (distance) C4'-P energy: -22.075 bonds (distance) P-C4' energy: -23.431 flat angles C4'-P-C4' energy: -26.113 flat angles P-C4'-P energy: -20.854 tors. eta vs tors. theta energy: -38.451 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: 253 Temperature: 1.050000 Total energy: -396.901841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.901841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.136132 (E_RNA) where: Base-Base interactions energy: -273.163 where: short stacking energy: -134.603 Base-Backbone interact. energy: 0.129 local terms energy: -124.101829 where: bonds (distance) C4'-P energy: -22.428 bonds (distance) P-C4' energy: -23.421 flat angles C4'-P-C4' energy: -22.524 flat angles P-C4'-P energy: -18.228 tors. eta vs tors. theta energy: -37.502 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -396.932564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.932564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.053366 (E_RNA) where: Base-Base interactions energy: -272.598 where: short stacking energy: -118.525 Base-Backbone interact. energy: -0.048 local terms energy: -124.407182 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -19.713 flat angles C4'-P-C4' energy: -26.577 flat angles P-C4'-P energy: -17.051 tors. eta vs tors. theta energy: -38.574 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: 253 Temperature: 1.150000 Total energy: -384.493793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.493793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.699512 (E_RNA) where: Base-Base interactions energy: -257.537 where: short stacking energy: -113.438 Base-Backbone interact. energy: 0.682 local terms energy: -127.843780 where: bonds (distance) C4'-P energy: -22.167 bonds (distance) P-C4' energy: -24.211 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -18.445 tors. eta vs tors. theta energy: -34.639 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: 253 Temperature: 1.200000 Total energy: -367.977300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.977300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.139035 (E_RNA) where: Base-Base interactions energy: -250.102 where: short stacking energy: -114.808 Base-Backbone interact. energy: -0.084 local terms energy: -117.953116 where: bonds (distance) C4'-P energy: -23.607 bonds (distance) P-C4' energy: -20.958 flat angles C4'-P-C4' energy: -24.627 flat angles P-C4'-P energy: -14.367 tors. eta vs tors. theta energy: -34.394 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: 253 Temperature: 1.250000 Total energy: -336.896921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.896921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.247087 (E_RNA) where: Base-Base interactions energy: -232.445 where: short stacking energy: -100.091 Base-Backbone interact. energy: -0.984 local terms energy: -103.817351 where: bonds (distance) C4'-P energy: -18.399 bonds (distance) P-C4' energy: -17.103 flat angles C4'-P-C4' energy: -25.638 flat angles P-C4'-P energy: -18.072 tors. eta vs tors. theta energy: -24.606 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -338.373610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.373610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.530906 (E_RNA) where: Base-Base interactions energy: -242.859 where: short stacking energy: -97.962 Base-Backbone interact. energy: -0.075 local terms energy: -95.596802 where: bonds (distance) C4'-P energy: -19.313 bonds (distance) P-C4' energy: -18.037 flat angles C4'-P-C4' energy: -21.483 flat angles P-C4'-P energy: -12.331 tors. eta vs tors. theta energy: -24.433 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: 9 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -335.606766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.606766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.988350 (E_RNA) where: Base-Base interactions energy: -233.561 where: short stacking energy: -98.876 Base-Backbone interact. energy: -0.212 local terms energy: -102.215457 where: bonds (distance) C4'-P energy: -15.322 bonds (distance) P-C4' energy: -22.162 flat angles C4'-P-C4' energy: -18.940 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -26.205 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -418.081137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.081137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.510618 (E_RNA) where: Base-Base interactions energy: -278.213 where: short stacking energy: -134.092 Base-Backbone interact. energy: -0.017 local terms energy: -140.280485 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -22.630 flat angles C4'-P-C4' energy: -27.056 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -40.399 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -409.867738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.867738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.926052 (E_RNA) where: Base-Base interactions energy: -289.679 where: short stacking energy: -117.064 Base-Backbone interact. energy: -0.029 local terms energy: -120.218639 where: bonds (distance) C4'-P energy: -20.312 bonds (distance) P-C4' energy: -22.110 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -17.930 tors. eta vs tors. theta energy: -31.118 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: 4 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -404.347900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.347900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.784940 (E_RNA) where: Base-Base interactions energy: -274.950 where: short stacking energy: -122.020 Base-Backbone interact. energy: -0.298 local terms energy: -129.536646 where: bonds (distance) C4'-P energy: -25.963 bonds (distance) P-C4' energy: -23.692 flat angles C4'-P-C4' energy: -26.222 flat angles P-C4'-P energy: -17.599 tors. eta vs tors. theta energy: -36.061 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -396.915028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.915028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.358433 (E_RNA) where: Base-Base interactions energy: -264.815 where: short stacking energy: -120.851 Base-Backbone interact. energy: -0.002 local terms energy: -132.541514 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -24.226 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -37.558 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -394.239039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.239039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.650486 (E_RNA) where: Base-Base interactions energy: -269.864 where: short stacking energy: -114.058 Base-Backbone interact. energy: -1.224 local terms energy: -123.563069 where: bonds (distance) C4'-P energy: -24.642 bonds (distance) P-C4' energy: -21.714 flat angles C4'-P-C4' energy: -24.911 flat angles P-C4'-P energy: -15.951 tors. eta vs tors. theta energy: -36.345 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -381.713863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.713863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.903964 (E_RNA) where: Base-Base interactions energy: -257.523 where: short stacking energy: -113.336 Base-Backbone interact. energy: -0.298 local terms energy: -124.083745 where: bonds (distance) C4'-P energy: -24.175 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -26.089 flat angles P-C4'-P energy: -18.290 tors. eta vs tors. theta energy: -32.991 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: 254 Temperature: 1.200000 Total energy: -364.560475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.560475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.767316 (E_RNA) where: Base-Base interactions energy: -248.774 where: short stacking energy: -112.181 Base-Backbone interact. energy: -0.109 local terms energy: -115.884054 where: bonds (distance) C4'-P energy: -19.528 bonds (distance) P-C4' energy: -25.779 flat angles C4'-P-C4' energy: -22.541 flat angles P-C4'-P energy: -17.406 tors. eta vs tors. theta energy: -30.630 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: 2 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -355.180530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.180530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.593191 (E_RNA) where: Base-Base interactions energy: -255.735 where: short stacking energy: -111.081 Base-Backbone interact. energy: -1.080 local terms energy: -98.777582 where: bonds (distance) C4'-P energy: -17.045 bonds (distance) P-C4' energy: -16.160 flat angles C4'-P-C4' energy: -20.361 flat angles P-C4'-P energy: -14.474 tors. eta vs tors. theta energy: -30.737 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -338.876619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.876619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.046978 (E_RNA) where: Base-Base interactions energy: -227.054 where: short stacking energy: -103.123 Base-Backbone interact. energy: -0.333 local terms energy: -111.659827 where: bonds (distance) C4'-P energy: -22.067 bonds (distance) P-C4' energy: -27.995 flat angles C4'-P-C4' energy: -20.652 flat angles P-C4'-P energy: -14.850 tors. eta vs tors. theta energy: -26.095 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: 8 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -319.982508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.982508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.583320 (E_RNA) where: Base-Base interactions energy: -224.836 where: short stacking energy: -100.898 Base-Backbone interact. energy: 1.942 local terms energy: -97.689213 where: bonds (distance) C4'-P energy: -15.728 bonds (distance) P-C4' energy: -20.969 flat angles C4'-P-C4' energy: -18.955 flat angles P-C4'-P energy: -17.383 tors. eta vs tors. theta energy: -24.655 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -411.773529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.773529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.899247 (E_RNA) where: Base-Base interactions energy: -278.228 where: short stacking energy: -125.572 Base-Backbone interact. energy: -0.009 local terms energy: -133.661905 where: bonds (distance) C4'-P energy: -22.856 bonds (distance) P-C4' energy: -23.026 flat angles C4'-P-C4' energy: -27.855 flat angles P-C4'-P energy: -17.974 tors. eta vs tors. theta energy: -41.951 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -415.168593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.168593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.260010 (E_RNA) where: Base-Base interactions energy: -284.774 where: short stacking energy: -122.367 Base-Backbone interact. energy: -0.381 local terms energy: -130.104302 where: bonds (distance) C4'-P energy: -23.338 bonds (distance) P-C4' energy: -20.119 flat angles C4'-P-C4' energy: -27.215 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -39.095 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: 255 Temperature: 1.000000 Total energy: -404.755602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.755602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.936741 (E_RNA) where: Base-Base interactions energy: -284.917 where: short stacking energy: -128.800 Base-Backbone interact. energy: -0.580 local terms energy: -119.439454 where: bonds (distance) C4'-P energy: -19.283 bonds (distance) P-C4' energy: -20.758 flat angles C4'-P-C4' energy: -24.136 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -36.702 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: 255 Temperature: 1.050000 Total energy: -406.791274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.791274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.941744 (E_RNA) where: Base-Base interactions energy: -279.868 where: short stacking energy: -114.148 Base-Backbone interact. energy: -0.934 local terms energy: -126.139499 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -22.361 flat angles C4'-P-C4' energy: -25.327 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -34.409 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -397.775218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.775218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.005218 (E_RNA) where: Base-Base interactions energy: -273.609 where: short stacking energy: -133.855 Base-Backbone interact. energy: -0.016 local terms energy: -124.380129 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -17.593 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -18.383 tors. eta vs tors. theta energy: -37.593 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: 3 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -369.225359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.225359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.500825 (E_RNA) where: Base-Base interactions energy: -254.857 where: short stacking energy: -115.401 Base-Backbone interact. energy: -0.538 local terms energy: -114.105946 where: bonds (distance) C4'-P energy: -17.484 bonds (distance) P-C4' energy: -22.543 flat angles C4'-P-C4' energy: -25.978 flat angles P-C4'-P energy: -12.605 tors. eta vs tors. theta energy: -35.494 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: 255 Temperature: 1.200000 Total energy: -378.988869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.988869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.680317 (E_RNA) where: Base-Base interactions energy: -259.307 where: short stacking energy: -118.797 Base-Backbone interact. energy: -0.307 local terms energy: -120.065854 where: bonds (distance) C4'-P energy: -21.458 bonds (distance) P-C4' energy: -18.792 flat angles C4'-P-C4' energy: -26.924 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -33.567 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -363.513981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.513981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.606147 (E_RNA) where: Base-Base interactions energy: -251.439 where: short stacking energy: -98.119 Base-Backbone interact. energy: -0.239 local terms energy: -111.927698 where: bonds (distance) C4'-P energy: -19.164 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -21.898 flat angles P-C4'-P energy: -16.423 tors. eta vs tors. theta energy: -32.132 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: 2 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -352.433072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.433072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.504522 (E_RNA) where: Base-Base interactions energy: -230.207 where: short stacking energy: -98.298 Base-Backbone interact. energy: -0.160 local terms energy: -122.137347 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -24.270 flat angles C4'-P-C4' energy: -27.756 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -28.432 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: 10, replica: 8 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -343.774162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.774162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.116170 (E_RNA) where: Base-Base interactions energy: -240.752 where: short stacking energy: -104.165 Base-Backbone interact. energy: -0.832 local terms energy: -102.531863 where: bonds (distance) C4'-P energy: -14.279 bonds (distance) P-C4' energy: -18.570 flat angles C4'-P-C4' energy: -25.596 flat angles P-C4'-P energy: -13.352 tors. eta vs tors. theta energy: -30.736 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: 5 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -419.732338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.732338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.896542 (E_RNA) where: Base-Base interactions energy: -285.786 where: short stacking energy: -134.071 Base-Backbone interact. energy: 0.046 local terms energy: -134.156144 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -26.434 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -38.495 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -422.657267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.657267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.030461 (E_RNA) where: Base-Base interactions energy: -285.405 where: short stacking energy: -126.693 Base-Backbone interact. energy: -0.001 local terms energy: -137.624689 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -26.907 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -37.253 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: 7 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -416.895060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.895060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.185063 (E_RNA) where: Base-Base interactions energy: -282.456 where: short stacking energy: -133.618 Base-Backbone interact. energy: -0.280 local terms energy: -134.448200 where: bonds (distance) C4'-P energy: -22.684 bonds (distance) P-C4' energy: -23.235 flat angles C4'-P-C4' energy: -26.844 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -40.700 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: 10 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -383.523884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.523884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.065377 (E_RNA) where: Base-Base interactions energy: -254.797 where: short stacking energy: -113.791 Base-Backbone interact. energy: -0.164 local terms energy: -129.103897 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -23.109 flat angles P-C4'-P energy: -17.881 tors. eta vs tors. theta energy: -37.942 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -377.184670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.184670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.426684 (E_RNA) where: Base-Base interactions energy: -271.807 where: short stacking energy: -116.835 Base-Backbone interact. energy: -0.707 local terms energy: -104.913583 where: bonds (distance) C4'-P energy: -16.085 bonds (distance) P-C4' energy: -18.737 flat angles C4'-P-C4' energy: -23.545 flat angles P-C4'-P energy: -15.050 tors. eta vs tors. theta energy: -31.497 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: 3 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -361.906266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.906266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.091131 (E_RNA) where: Base-Base interactions energy: -259.148 where: short stacking energy: -104.188 Base-Backbone interact. energy: -0.007 local terms energy: -102.936980 where: bonds (distance) C4'-P energy: -17.393 bonds (distance) P-C4' energy: -15.353 flat angles C4'-P-C4' energy: -28.937 flat angles P-C4'-P energy: -12.322 tors. eta vs tors. theta energy: -28.932 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: 1 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -378.067177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.067177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.341309 (E_RNA) where: Base-Base interactions energy: -255.891 where: short stacking energy: -105.545 Base-Backbone interact. energy: -0.391 local terms energy: -122.059532 where: bonds (distance) C4'-P energy: -20.245 bonds (distance) P-C4' energy: -20.148 flat angles C4'-P-C4' energy: -26.140 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: -34.479 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -365.494341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.494341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.720893 (E_RNA) where: Base-Base interactions energy: -247.538 where: short stacking energy: -108.696 Base-Backbone interact. energy: -0.021 local terms energy: -118.161499 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -20.273 flat angles P-C4'-P energy: -14.671 tors. eta vs tors. theta energy: -34.261 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: 256 Temperature: 1.300000 Total energy: -338.426860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.426860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.675417 (E_RNA) where: Base-Base interactions energy: -248.765 where: short stacking energy: -100.801 Base-Backbone interact. energy: -0.393 local terms energy: -89.517795 where: bonds (distance) C4'-P energy: -17.133 bonds (distance) P-C4' energy: -14.364 flat angles C4'-P-C4' energy: -18.058 flat angles P-C4'-P energy: -9.496 tors. eta vs tors. theta energy: -30.467 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: 256 Temperature: 1.350000 Total energy: -345.580201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.580201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.911664 (E_RNA) where: Base-Base interactions energy: -232.124 where: short stacking energy: -102.232 Base-Backbone interact. energy: -0.204 local terms energy: -113.583606 where: bonds (distance) C4'-P energy: -22.369 bonds (distance) P-C4' energy: -17.427 flat angles C4'-P-C4' energy: -27.450 flat angles P-C4'-P energy: -17.278 tors. eta vs tors. theta energy: -29.059 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -411.095891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.095891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.132859 (E_RNA) where: Base-Base interactions energy: -272.642 where: short stacking energy: -125.805 Base-Backbone interact. energy: -0.584 local terms energy: -137.906865 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -21.175 flat angles C4'-P-C4' energy: -27.876 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -40.208 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: 4 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -413.401321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.401321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.542439 (E_RNA) where: Base-Base interactions energy: -281.066 where: short stacking energy: -124.503 Base-Backbone interact. energy: -0.006 local terms energy: -132.470309 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -20.087 flat angles C4'-P-C4' energy: -27.204 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -38.100 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: 7 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -395.321336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.321336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.401758 (E_RNA) where: Base-Base interactions energy: -262.282 where: short stacking energy: -120.246 Base-Backbone interact. energy: -1.639 local terms energy: -131.480443 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -25.470 flat angles P-C4'-P energy: -15.561 tors. eta vs tors. theta energy: -39.878 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -378.906456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.906456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.079443 (E_RNA) where: Base-Base interactions energy: -264.318 where: short stacking energy: -126.477 Base-Backbone interact. energy: -0.304 local terms energy: -114.457389 where: bonds (distance) C4'-P energy: -17.922 bonds (distance) P-C4' energy: -18.891 flat angles C4'-P-C4' energy: -26.225 flat angles P-C4'-P energy: -15.191 tors. eta vs tors. theta energy: -36.228 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: 257 Temperature: 1.100000 Total energy: -380.707509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.707509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.952394 (E_RNA) where: Base-Base interactions energy: -265.285 where: short stacking energy: -121.353 Base-Backbone interact. energy: -0.546 local terms energy: -115.121257 where: bonds (distance) C4'-P energy: -17.642 bonds (distance) P-C4' energy: -26.755 flat angles C4'-P-C4' energy: -23.511 flat angles P-C4'-P energy: -12.618 tors. eta vs tors. theta energy: -34.595 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: 257 Temperature: 1.150000 Total energy: -370.167716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.167716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.608413 (E_RNA) where: Base-Base interactions energy: -248.990 where: short stacking energy: -115.018 Base-Backbone interact. energy: -0.022 local terms energy: -121.596681 where: bonds (distance) C4'-P energy: -27.972 bonds (distance) P-C4' energy: -23.098 flat angles C4'-P-C4' energy: -21.809 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: -31.758 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: 7, replica: 3 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -370.227930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.227930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.325131 (E_RNA) where: Base-Base interactions energy: -250.964 where: short stacking energy: -117.328 Base-Backbone interact. energy: -0.001 local terms energy: -119.359337 where: bonds (distance) C4'-P energy: -22.023 bonds (distance) P-C4' energy: -15.677 flat angles C4'-P-C4' energy: -27.911 flat angles P-C4'-P energy: -17.471 tors. eta vs tors. theta energy: -36.279 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: 257 Temperature: 1.250000 Total energy: -348.169752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.169752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.619477 (E_RNA) where: Base-Base interactions energy: -243.444 where: short stacking energy: -109.396 Base-Backbone interact. energy: -0.036 local terms energy: -105.138607 where: bonds (distance) C4'-P energy: -18.411 bonds (distance) P-C4' energy: -15.896 flat angles C4'-P-C4' energy: -25.929 flat angles P-C4'-P energy: -16.312 tors. eta vs tors. theta energy: -28.591 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: 9 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -357.334270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.334270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.966697 (E_RNA) where: Base-Base interactions energy: -243.031 where: short stacking energy: -101.871 Base-Backbone interact. energy: -0.699 local terms energy: -114.237172 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -19.363 flat angles C4'-P-C4' energy: -27.044 flat angles P-C4'-P energy: -14.733 tors. eta vs tors. theta energy: -32.485 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: 10, replica: 2 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -364.232456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.232456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.871482 (E_RNA) where: Base-Base interactions energy: -249.794 where: short stacking energy: -116.689 Base-Backbone interact. energy: -0.001 local terms energy: -115.076216 where: bonds (distance) C4'-P energy: -22.643 bonds (distance) P-C4' energy: -15.583 flat angles C4'-P-C4' energy: -17.738 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -39.479 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -409.180041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.180041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.272001 (E_RNA) where: Base-Base interactions energy: -282.480 where: short stacking energy: -128.324 Base-Backbone interact. energy: 1.396 local terms energy: -128.187583 where: bonds (distance) C4'-P energy: -23.864 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -25.742 flat angles P-C4'-P energy: -18.031 tors. eta vs tors. theta energy: -37.026 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: 5 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -404.029120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.029120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.163306 (E_RNA) where: Base-Base interactions energy: -274.413 where: short stacking energy: -128.073 Base-Backbone interact. energy: -0.892 local terms energy: -128.857934 where: bonds (distance) C4'-P energy: -19.863 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -28.683 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -33.778 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -402.336378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.336378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.382883 (E_RNA) where: Base-Base interactions energy: -278.548 where: short stacking energy: -123.844 Base-Backbone interact. energy: -0.434 local terms energy: -123.401669 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -20.450 flat angles C4'-P-C4' energy: -22.006 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -39.636 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: 7 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -389.222988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.222988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.291649 (E_RNA) where: Base-Base interactions energy: -268.185 where: short stacking energy: -119.279 Base-Backbone interact. energy: -0.731 local terms energy: -121.375354 where: bonds (distance) C4'-P energy: -16.399 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -23.936 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: -38.790 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -387.419795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.419795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.562339 (E_RNA) where: Base-Base interactions energy: -270.818 where: short stacking energy: -119.583 Base-Backbone interact. energy: 1.251 local terms energy: -117.995017 where: bonds (distance) C4'-P energy: -15.101 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -23.283 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -33.759 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -381.588604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.588604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.661340 (E_RNA) where: Base-Base interactions energy: -269.476 where: short stacking energy: -116.113 Base-Backbone interact. energy: -1.010 local terms energy: -111.174969 where: bonds (distance) C4'-P energy: -22.142 bonds (distance) P-C4' energy: -19.961 flat angles C4'-P-C4' energy: -20.491 flat angles P-C4'-P energy: -15.531 tors. eta vs tors. theta energy: -33.049 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: 8 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -342.743538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.743538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.094864 (E_RNA) where: Base-Base interactions energy: -236.253 where: short stacking energy: -100.944 Base-Backbone interact. energy: -0.008 local terms energy: -106.833525 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -20.482 flat angles C4'-P-C4' energy: -19.606 flat angles P-C4'-P energy: -18.588 tors. eta vs tors. theta energy: -27.872 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -344.020377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.020377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.843516 (E_RNA) where: Base-Base interactions energy: -232.427 where: short stacking energy: -94.518 Base-Backbone interact. energy: 0.580 local terms energy: -112.996816 where: bonds (distance) C4'-P energy: -24.526 bonds (distance) P-C4' energy: -21.620 flat angles C4'-P-C4' energy: -25.501 flat angles P-C4'-P energy: -13.154 tors. eta vs tors. theta energy: -28.195 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -341.049321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.049321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.228612 (E_RNA) where: Base-Base interactions energy: -234.958 where: short stacking energy: -97.920 Base-Backbone interact. energy: -0.650 local terms energy: -105.620142 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -20.992 flat angles C4'-P-C4' energy: -17.514 flat angles P-C4'-P energy: -16.371 tors. eta vs tors. theta energy: -27.511 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: 9 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -340.947134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.947134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.442566 (E_RNA) where: Base-Base interactions energy: -237.413 where: short stacking energy: -107.548 Base-Backbone interact. energy: 0.708 local terms energy: -104.737842 where: bonds (distance) C4'-P energy: -21.997 bonds (distance) P-C4' energy: -16.523 flat angles C4'-P-C4' energy: -22.649 flat angles P-C4'-P energy: -14.568 tors. eta vs tors. theta energy: -29.001 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -414.658649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.658649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.299464 (E_RNA) where: Base-Base interactions energy: -288.104 where: short stacking energy: -129.389 Base-Backbone interact. energy: -0.005 local terms energy: -127.190517 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -22.385 flat angles C4'-P-C4' energy: -25.438 flat angles P-C4'-P energy: -17.805 tors. eta vs tors. theta energy: -38.713 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: 2, replica: 6 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -412.945125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.945125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.018497 (E_RNA) where: Base-Base interactions energy: -281.744 where: short stacking energy: -129.676 Base-Backbone interact. energy: -0.004 local terms energy: -131.270415 where: bonds (distance) C4'-P energy: -21.534 bonds (distance) P-C4' energy: -23.193 flat angles C4'-P-C4' energy: -25.997 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -38.805 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: 5 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -401.517471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.517471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.679775 (E_RNA) where: Base-Base interactions energy: -274.538 where: short stacking energy: -123.215 Base-Backbone interact. energy: -0.024 local terms energy: -127.117246 where: bonds (distance) C4'-P energy: -15.745 bonds (distance) P-C4' energy: -22.344 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: -38.524 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: 1 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -386.968838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.968838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.119840 (E_RNA) where: Base-Base interactions energy: -263.605 where: short stacking energy: -118.632 Base-Backbone interact. energy: -0.036 local terms energy: -123.478680 where: bonds (distance) C4'-P energy: -17.323 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -22.039 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -36.376 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: 7 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -394.275844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.275844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.575353 (E_RNA) where: Base-Base interactions energy: -269.470 where: short stacking energy: -123.522 Base-Backbone interact. energy: -0.020 local terms energy: -125.085370 where: bonds (distance) C4'-P energy: -22.250 bonds (distance) P-C4' energy: -22.615 flat angles C4'-P-C4' energy: -25.877 flat angles P-C4'-P energy: -15.717 tors. eta vs tors. theta energy: -38.626 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -391.691661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.691661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.786374 (E_RNA) where: Base-Base interactions energy: -265.961 where: short stacking energy: -123.187 Base-Backbone interact. energy: -0.041 local terms energy: -125.784073 where: bonds (distance) C4'-P energy: -21.529 bonds (distance) P-C4' energy: -22.393 flat angles C4'-P-C4' energy: -27.451 flat angles P-C4'-P energy: -17.163 tors. eta vs tors. theta energy: -37.248 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: 259 Temperature: 1.200000 Total energy: -364.945226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.945226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.119293 (E_RNA) where: Base-Base interactions energy: -254.251 where: short stacking energy: -116.297 Base-Backbone interact. energy: -0.021 local terms energy: -110.846509 where: bonds (distance) C4'-P energy: -22.076 bonds (distance) P-C4' energy: -16.776 flat angles C4'-P-C4' energy: -21.973 flat angles P-C4'-P energy: -16.503 tors. eta vs tors. theta energy: -33.519 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: 259 Temperature: 1.250000 Total energy: -336.043234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.043234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.262479 (E_RNA) where: Base-Base interactions energy: -234.907 where: short stacking energy: -97.918 Base-Backbone interact. energy: 1.237 local terms energy: -102.592084 where: bonds (distance) C4'-P energy: -17.381 bonds (distance) P-C4' energy: -24.404 flat angles C4'-P-C4' energy: -23.672 flat angles P-C4'-P energy: -11.252 tors. eta vs tors. theta energy: -25.884 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -332.202305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.202305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.692636 (E_RNA) where: Base-Base interactions energy: -230.792 where: short stacking energy: -102.089 Base-Backbone interact. energy: -0.011 local terms energy: -101.890205 where: bonds (distance) C4'-P energy: -13.270 bonds (distance) P-C4' energy: -20.298 flat angles C4'-P-C4' energy: -21.623 flat angles P-C4'-P energy: -16.907 tors. eta vs tors. theta energy: -29.792 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -318.003035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.003035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.079665 (E_RNA) where: Base-Base interactions energy: -221.590 where: short stacking energy: -91.088 Base-Backbone interact. energy: 0.510 local terms energy: -97.000124 where: bonds (distance) C4'-P energy: -17.769 bonds (distance) P-C4' energy: -22.549 flat angles C4'-P-C4' energy: -21.256 flat angles P-C4'-P energy: -12.625 tors. eta vs tors. theta energy: -22.801 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: 6 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -421.871495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.871495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.993567 (E_RNA) where: Base-Base interactions energy: -286.127 where: short stacking energy: -134.806 Base-Backbone interact. energy: -0.034 local terms energy: -135.832568 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -26.118 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -39.607 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -416.498398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.498398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.677904 (E_RNA) where: Base-Base interactions energy: -278.612 where: short stacking energy: -127.137 Base-Backbone interact. energy: -0.280 local terms energy: -137.786250 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -24.112 flat angles C4'-P-C4' energy: -26.658 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -38.631 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: 260 Temperature: 1.000000 Total energy: -400.884826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.884826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.106181 (E_RNA) where: Base-Base interactions energy: -271.557 where: short stacking energy: -130.681 Base-Backbone interact. energy: -0.170 local terms energy: -129.379055 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -24.727 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -37.599 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: 5 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -402.840904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.840904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.182351 (E_RNA) where: Base-Base interactions energy: -274.574 where: short stacking energy: -121.855 Base-Backbone interact. energy: -0.287 local terms energy: -128.321918 where: bonds (distance) C4'-P energy: -18.231 bonds (distance) P-C4' energy: -24.867 flat angles C4'-P-C4' energy: -27.843 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -37.038 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -368.581856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.581856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.736939 (E_RNA) where: Base-Base interactions energy: -248.432 where: short stacking energy: -109.432 Base-Backbone interact. energy: -0.296 local terms energy: -120.009172 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -22.703 flat angles C4'-P-C4' energy: -26.132 flat angles P-C4'-P energy: -17.763 tors. eta vs tors. theta energy: -29.599 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -383.676896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.676896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.099309 (E_RNA) where: Base-Base interactions energy: -267.607 where: short stacking energy: -113.826 Base-Backbone interact. energy: -0.122 local terms energy: -116.370039 where: bonds (distance) C4'-P energy: -16.659 bonds (distance) P-C4' energy: -23.309 flat angles C4'-P-C4' energy: -24.423 flat angles P-C4'-P energy: -16.767 tors. eta vs tors. theta energy: -35.212 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -375.461263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.461263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.693643 (E_RNA) where: Base-Base interactions energy: -251.732 where: short stacking energy: -117.934 Base-Backbone interact. energy: -0.096 local terms energy: -123.865730 where: bonds (distance) C4'-P energy: -20.808 bonds (distance) P-C4' energy: -22.526 flat angles C4'-P-C4' energy: -26.940 flat angles P-C4'-P energy: -17.720 tors. eta vs tors. theta energy: -35.872 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -345.283023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.283023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.335153 (E_RNA) where: Base-Base interactions energy: -249.870 where: short stacking energy: -107.394 Base-Backbone interact. energy: 0.433 local terms energy: -95.898816 where: bonds (distance) C4'-P energy: -14.088 bonds (distance) P-C4' energy: -16.958 flat angles C4'-P-C4' energy: -23.149 flat angles P-C4'-P energy: -15.017 tors. eta vs tors. theta energy: -26.686 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: 3 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -327.815311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.815311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.267664 (E_RNA) where: Base-Base interactions energy: -229.127 where: short stacking energy: -96.149 Base-Backbone interact. energy: -0.689 local terms energy: -98.451802 where: bonds (distance) C4'-P energy: -19.044 bonds (distance) P-C4' energy: -15.952 flat angles C4'-P-C4' energy: -23.320 flat angles P-C4'-P energy: -15.251 tors. eta vs tors. theta energy: -24.885 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -323.217742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.217742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.655925 (E_RNA) where: Base-Base interactions energy: -226.630 where: short stacking energy: -97.706 Base-Backbone interact. energy: 0.586 local terms energy: -97.612674 where: bonds (distance) C4'-P energy: -18.319 bonds (distance) P-C4' energy: -22.696 flat angles C4'-P-C4' energy: -21.944 flat angles P-C4'-P energy: -12.262 tors. eta vs tors. theta energy: -22.391 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: 1, replica: 6 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -429.566503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.566503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.754673 (E_RNA) where: Base-Base interactions energy: -288.781 where: short stacking energy: -122.743 Base-Backbone interact. energy: -0.844 local terms energy: -140.129755 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -21.763 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -38.039 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: 4 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -403.498006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.498006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.268382 (E_RNA) where: Base-Base interactions energy: -268.129 where: short stacking energy: -123.402 Base-Backbone interact. energy: -1.319 local terms energy: -134.820869 where: bonds (distance) C4'-P energy: -25.980 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -24.257 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -36.724 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -388.225631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.225631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.363122 (E_RNA) where: Base-Base interactions energy: -261.906 where: short stacking energy: -122.584 Base-Backbone interact. energy: -1.204 local terms energy: -125.253444 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -20.578 flat angles C4'-P-C4' energy: -26.552 flat angles P-C4'-P energy: -16.730 tors. eta vs tors. theta energy: -35.837 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: 5 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -390.886749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.886749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.302866 (E_RNA) where: Base-Base interactions energy: -277.194 where: short stacking energy: -118.911 Base-Backbone interact. energy: 0.757 local terms energy: -114.865837 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -25.042 flat angles C4'-P-C4' energy: -22.209 flat angles P-C4'-P energy: -14.008 tors. eta vs tors. theta energy: -32.045 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: 5, replica: 10 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -399.543479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.543479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.926677 (E_RNA) where: Base-Base interactions energy: -275.930 where: short stacking energy: -123.480 Base-Backbone interact. energy: -0.134 local terms energy: -123.862550 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -17.721 flat angles C4'-P-C4' energy: -25.618 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -37.225 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -365.049597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.049597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.502197 (E_RNA) where: Base-Base interactions energy: -250.530 where: short stacking energy: -112.009 Base-Backbone interact. energy: -1.613 local terms energy: -113.359863 where: bonds (distance) C4'-P energy: -19.798 bonds (distance) P-C4' energy: -22.198 flat angles C4'-P-C4' energy: -24.275 flat angles P-C4'-P energy: -16.525 tors. eta vs tors. theta energy: -30.565 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: 8 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -367.473765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.473765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.487957 (E_RNA) where: Base-Base interactions energy: -261.708 where: short stacking energy: -122.360 Base-Backbone interact. energy: 0.005 local terms energy: -105.785291 where: bonds (distance) C4'-P energy: -16.980 bonds (distance) P-C4' energy: -18.970 flat angles C4'-P-C4' energy: -22.618 flat angles P-C4'-P energy: -11.599 tors. eta vs tors. theta energy: -35.618 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: 8, replica: 3 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -352.233695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.233695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.511291 (E_RNA) where: Base-Base interactions energy: -235.804 where: short stacking energy: -108.867 Base-Backbone interact. energy: 0.165 local terms energy: -116.872714 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -25.034 flat angles C4'-P-C4' energy: -20.390 flat angles P-C4'-P energy: -18.404 tors. eta vs tors. theta energy: -32.205 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -348.152485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.152485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.320889 (E_RNA) where: Base-Base interactions energy: -235.146 where: short stacking energy: -107.617 Base-Backbone interact. energy: -0.048 local terms energy: -113.127444 where: bonds (distance) C4'-P energy: -23.110 bonds (distance) P-C4' energy: -19.450 flat angles C4'-P-C4' energy: -23.851 flat angles P-C4'-P energy: -18.091 tors. eta vs tors. theta energy: -28.626 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: 9 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -327.278754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.278754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.809440 (E_RNA) where: Base-Base interactions energy: -217.192 where: short stacking energy: -99.175 Base-Backbone interact. energy: -0.832 local terms energy: -109.784967 where: bonds (distance) C4'-P energy: -21.193 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -24.773 flat angles P-C4'-P energy: -16.035 tors. eta vs tors. theta energy: -24.693 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -411.998739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.998739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.099772 (E_RNA) where: Base-Base interactions energy: -288.066 where: short stacking energy: -137.854 Base-Backbone interact. energy: -0.007 local terms energy: -124.026559 where: bonds (distance) C4'-P energy: -21.865 bonds (distance) P-C4' energy: -17.924 flat angles C4'-P-C4' energy: -29.559 flat angles P-C4'-P energy: -14.937 tors. eta vs tors. theta energy: -39.741 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -406.172429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.172429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.365787 (E_RNA) where: Base-Base interactions energy: -273.031 where: short stacking energy: -119.701 Base-Backbone interact. energy: 0.278 local terms energy: -133.612375 where: bonds (distance) C4'-P energy: -24.042 bonds (distance) P-C4' energy: -28.897 flat angles C4'-P-C4' energy: -25.834 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -37.726 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -400.184525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.184525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.274864 (E_RNA) where: Base-Base interactions energy: -272.914 where: short stacking energy: -116.900 Base-Backbone interact. energy: -0.004 local terms energy: -127.356210 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -23.931 flat angles C4'-P-C4' energy: -27.847 flat angles P-C4'-P energy: -15.261 tors. eta vs tors. theta energy: -34.512 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: 1 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -385.455658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.455658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.573893 (E_RNA) where: Base-Base interactions energy: -261.811 where: short stacking energy: -123.449 Base-Backbone interact. energy: -0.577 local terms energy: -123.186486 where: bonds (distance) C4'-P energy: -20.816 bonds (distance) P-C4' energy: -21.975 flat angles C4'-P-C4' energy: -26.002 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: -36.737 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: 7 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -379.282580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.282580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.603457 (E_RNA) where: Base-Base interactions energy: -260.773 where: short stacking energy: -120.864 Base-Backbone interact. energy: -0.020 local terms energy: -118.810233 where: bonds (distance) C4'-P energy: -16.623 bonds (distance) P-C4' energy: -23.337 flat angles C4'-P-C4' energy: -25.870 flat angles P-C4'-P energy: -17.712 tors. eta vs tors. theta energy: -35.268 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -365.448123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.448123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.075044 (E_RNA) where: Base-Base interactions energy: -249.833 where: short stacking energy: -108.783 Base-Backbone interact. energy: 1.158 local terms energy: -117.400513 where: bonds (distance) C4'-P energy: -18.398 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -26.191 flat angles P-C4'-P energy: -13.580 tors. eta vs tors. theta energy: -35.510 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: 7, replica: 8 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -385.718896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.718896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.779551 (E_RNA) where: Base-Base interactions energy: -262.661 where: short stacking energy: -116.620 Base-Backbone interact. energy: -0.003 local terms energy: -123.116083 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -22.009 flat angles C4'-P-C4' energy: -21.572 flat angles P-C4'-P energy: -17.314 tors. eta vs tors. theta energy: -38.233 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: 8, replica: 3 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -365.654418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.654418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.773113 (E_RNA) where: Base-Base interactions energy: -254.011 where: short stacking energy: -112.329 Base-Backbone interact. energy: -0.709 local terms energy: -111.053054 where: bonds (distance) C4'-P energy: -20.904 bonds (distance) P-C4' energy: -22.192 flat angles C4'-P-C4' energy: -25.565 flat angles P-C4'-P energy: -8.969 tors. eta vs tors. theta energy: -33.422 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: 262 Temperature: 1.300000 Total energy: -339.886286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.886286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.094967 (E_RNA) where: Base-Base interactions energy: -229.873 where: short stacking energy: -96.469 Base-Backbone interact. energy: 0.684 local terms energy: -110.906107 where: bonds (distance) C4'-P energy: -16.495 bonds (distance) P-C4' energy: -20.297 flat angles C4'-P-C4' energy: -28.631 flat angles P-C4'-P energy: -19.650 tors. eta vs tors. theta energy: -25.833 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: 9 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -338.465381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.465381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.641938 (E_RNA) where: Base-Base interactions energy: -245.392 where: short stacking energy: -103.005 Base-Backbone interact. energy: 2.740 local terms energy: -95.990212 where: bonds (distance) C4'-P energy: -21.103 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -15.680 flat angles P-C4'-P energy: -8.650 tors. eta vs tors. theta energy: -28.543 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: 6 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -422.979867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.979867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.134291 (E_RNA) where: Base-Base interactions energy: -284.433 where: short stacking energy: -132.323 Base-Backbone interact. energy: -0.144 local terms energy: -138.556692 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -37.384 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -409.490425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.490425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.032632 (E_RNA) where: Base-Base interactions energy: -281.298 where: short stacking energy: -120.063 Base-Backbone interact. energy: -0.851 local terms energy: -127.882967 where: bonds (distance) C4'-P energy: -17.017 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -25.671 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -38.950 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: 3, replica: 5 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -391.192871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.192871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.371356 (E_RNA) where: Base-Base interactions energy: -257.253 where: short stacking energy: -123.655 Base-Backbone interact. energy: -0.608 local terms energy: -133.510281 where: bonds (distance) C4'-P energy: -26.021 bonds (distance) P-C4' energy: -27.457 flat angles C4'-P-C4' energy: -24.510 flat angles P-C4'-P energy: -17.160 tors. eta vs tors. theta energy: -38.364 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: 7 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -396.131910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.131910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.167277 (E_RNA) where: Base-Base interactions energy: -276.880 where: short stacking energy: -123.893 Base-Backbone interact. energy: -0.977 local terms energy: -118.309624 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -20.041 flat angles C4'-P-C4' energy: -25.762 flat angles P-C4'-P energy: -13.701 tors. eta vs tors. theta energy: -38.325 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: 1 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -363.060780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.060780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.440815 (E_RNA) where: Base-Base interactions energy: -251.020 where: short stacking energy: -112.181 Base-Backbone interact. energy: -0.701 local terms energy: -111.719255 where: bonds (distance) C4'-P energy: -22.656 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -24.326 flat angles P-C4'-P energy: -10.022 tors. eta vs tors. theta energy: -31.848 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -375.773001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.773001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.225051 (E_RNA) where: Base-Base interactions energy: -252.168 where: short stacking energy: -120.288 Base-Backbone interact. energy: -0.520 local terms energy: -123.536448 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -18.743 flat angles C4'-P-C4' energy: -24.751 flat angles P-C4'-P energy: -17.081 tors. eta vs tors. theta energy: -37.775 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: 7, replica: 10 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -364.756558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.756558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.097979 (E_RNA) where: Base-Base interactions energy: -240.703 where: short stacking energy: -101.021 Base-Backbone interact. energy: -0.004 local terms energy: -124.390645 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -26.278 flat angles C4'-P-C4' energy: -20.039 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -34.171 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: 3 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -360.630355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.630355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.676036 (E_RNA) where: Base-Base interactions energy: -255.081 where: short stacking energy: -113.734 Base-Backbone interact. energy: -1.336 local terms energy: -104.258738 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -15.278 flat angles C4'-P-C4' energy: -21.363 flat angles P-C4'-P energy: -14.925 tors. eta vs tors. theta energy: -31.183 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: 2 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -332.151226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.151226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.326092 (E_RNA) where: Base-Base interactions energy: -226.036 where: short stacking energy: -99.955 Base-Backbone interact. energy: -0.039 local terms energy: -106.251265 where: bonds (distance) C4'-P energy: -19.381 bonds (distance) P-C4' energy: -21.920 flat angles C4'-P-C4' energy: -24.924 flat angles P-C4'-P energy: -15.978 tors. eta vs tors. theta energy: -24.047 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: 263 Temperature: 1.350000 Total energy: -351.626078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.626078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.106296 (E_RNA) where: Base-Base interactions energy: -246.622 where: short stacking energy: -114.455 Base-Backbone interact. energy: -0.827 local terms energy: -104.656552 where: bonds (distance) C4'-P energy: -13.562 bonds (distance) P-C4' energy: -20.040 flat angles C4'-P-C4' energy: -23.619 flat angles P-C4'-P energy: -16.181 tors. eta vs tors. theta energy: -31.256 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: 4 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -418.169169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.169169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.286667 (E_RNA) where: Base-Base interactions energy: -278.595 where: short stacking energy: -128.707 Base-Backbone interact. energy: -0.005 local terms energy: -139.686738 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -25.963 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -38.980 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: 264 Temperature: 0.950000 Total energy: -413.147561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.147561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.171513 (E_RNA) where: Base-Base interactions energy: -285.617 where: short stacking energy: -125.943 Base-Backbone interact. energy: -0.220 local terms energy: -127.334061 where: bonds (distance) C4'-P energy: -22.482 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -24.953 flat angles P-C4'-P energy: -17.737 tors. eta vs tors. theta energy: -37.732 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: 264 Temperature: 1.000000 Total energy: -408.327702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.327702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.790552 (E_RNA) where: Base-Base interactions energy: -281.156 where: short stacking energy: -129.137 Base-Backbone interact. energy: -0.639 local terms energy: -126.995031 where: bonds (distance) C4'-P energy: -21.481 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -25.756 flat angles P-C4'-P energy: -18.360 tors. eta vs tors. theta energy: -36.025 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -388.520054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.520054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.447180 (E_RNA) where: Base-Base interactions energy: -263.120 where: short stacking energy: -117.558 Base-Backbone interact. energy: -0.074 local terms energy: -126.252726 where: bonds (distance) C4'-P energy: -19.019 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -27.157 flat angles P-C4'-P energy: -15.886 tors. eta vs tors. theta energy: -36.726 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -380.334843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.334843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.587826 (E_RNA) where: Base-Base interactions energy: -256.223 where: short stacking energy: -120.477 Base-Backbone interact. energy: -0.182 local terms energy: -124.182449 where: bonds (distance) C4'-P energy: -19.724 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -20.914 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: -37.267 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: 1 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -365.040928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.040928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.375993 (E_RNA) where: Base-Base interactions energy: -244.974 where: short stacking energy: -112.311 Base-Backbone interact. energy: -0.655 local terms energy: -119.746862 where: bonds (distance) C4'-P energy: -19.628 bonds (distance) P-C4' energy: -20.432 flat angles C4'-P-C4' energy: -26.518 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -31.998 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: 3 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -356.079680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.079680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.391455 (E_RNA) where: Base-Base interactions energy: -241.187 where: short stacking energy: -105.607 Base-Backbone interact. energy: -1.461 local terms energy: -113.743324 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -19.222 flat angles C4'-P-C4' energy: -25.069 flat angles P-C4'-P energy: -19.422 tors. eta vs tors. theta energy: -28.705 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -342.941514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.941514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.269240 (E_RNA) where: Base-Base interactions energy: -233.107 where: short stacking energy: -99.404 Base-Backbone interact. energy: -0.318 local terms energy: -109.843779 where: bonds (distance) C4'-P energy: -23.727 bonds (distance) P-C4' energy: -18.841 flat angles C4'-P-C4' energy: -21.601 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: -27.373 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -334.031188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.031188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.412693 (E_RNA) where: Base-Base interactions energy: -224.572 where: short stacking energy: -101.912 Base-Backbone interact. energy: -0.794 local terms energy: -109.045857 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -22.040 flat angles C4'-P-C4' energy: -20.572 flat angles P-C4'-P energy: -13.942 tors. eta vs tors. theta energy: -28.264 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -348.116628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.116628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.847141 (E_RNA) where: Base-Base interactions energy: -241.399 where: short stacking energy: -101.229 Base-Backbone interact. energy: 2.394 local terms energy: -109.842631 where: bonds (distance) C4'-P energy: -18.627 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -22.650 flat angles P-C4'-P energy: -16.988 tors. eta vs tors. theta energy: -27.396 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -419.936813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.936813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.100426 (E_RNA) where: Base-Base interactions energy: -283.415 where: short stacking energy: -126.723 Base-Backbone interact. energy: -0.224 local terms energy: -136.461520 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -28.859 flat angles C4'-P-C4' energy: -26.515 flat angles P-C4'-P energy: -19.020 tors. eta vs tors. theta energy: -38.596 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -413.019055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.019055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.298225 (E_RNA) where: Base-Base interactions energy: -284.348 where: short stacking energy: -127.813 Base-Backbone interact. energy: -0.917 local terms energy: -128.032581 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -22.773 flat angles C4'-P-C4' energy: -27.169 flat angles P-C4'-P energy: -18.523 tors. eta vs tors. theta energy: -37.985 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: 7 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -386.027127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.027127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.564318 (E_RNA) where: Base-Base interactions energy: -262.430 where: short stacking energy: -112.096 Base-Backbone interact. energy: -0.109 local terms energy: -124.026008 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -28.830 flat angles C4'-P-C4' energy: -23.819 flat angles P-C4'-P energy: -15.786 tors. eta vs tors. theta energy: -31.222 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: 4, replica: 8 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -407.753082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.753082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.836442 (E_RNA) where: Base-Base interactions energy: -280.908 where: short stacking energy: -127.832 Base-Backbone interact. energy: -0.049 local terms energy: -126.879924 where: bonds (distance) C4'-P energy: -20.643 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -25.376 flat angles P-C4'-P energy: -18.452 tors. eta vs tors. theta energy: -36.880 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: 5 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -387.135360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.135360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.258680 (E_RNA) where: Base-Base interactions energy: -267.812 where: short stacking energy: -114.419 Base-Backbone interact. energy: -0.022 local terms energy: -119.424923 where: bonds (distance) C4'-P energy: -18.017 bonds (distance) P-C4' energy: -25.006 flat angles C4'-P-C4' energy: -23.259 flat angles P-C4'-P energy: -13.714 tors. eta vs tors. theta energy: -39.429 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: 3 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -385.413521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.413521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.682201 (E_RNA) where: Base-Base interactions energy: -266.180 where: short stacking energy: -119.961 Base-Backbone interact. energy: -0.001 local terms energy: -119.500865 where: bonds (distance) C4'-P energy: -20.389 bonds (distance) P-C4' energy: -15.283 flat angles C4'-P-C4' energy: -26.599 flat angles P-C4'-P energy: -16.501 tors. eta vs tors. theta energy: -40.729 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: 265 Temperature: 1.200000 Total energy: -348.392703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.392703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.749704 (E_RNA) where: Base-Base interactions energy: -241.529 where: short stacking energy: -111.848 Base-Backbone interact. energy: -0.169 local terms energy: -107.051456 where: bonds (distance) C4'-P energy: -21.118 bonds (distance) P-C4' energy: -20.022 flat angles C4'-P-C4' energy: -27.357 flat angles P-C4'-P energy: -8.961 tors. eta vs tors. theta energy: -29.593 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -351.039819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.039819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.737211 (E_RNA) where: Base-Base interactions energy: -249.823 where: short stacking energy: -109.064 Base-Backbone interact. energy: -0.002 local terms energy: -101.912053 where: bonds (distance) C4'-P energy: -19.160 bonds (distance) P-C4' energy: -16.862 flat angles C4'-P-C4' energy: -25.927 flat angles P-C4'-P energy: -10.994 tors. eta vs tors. theta energy: -28.969 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -330.610753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.610753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.858798 (E_RNA) where: Base-Base interactions energy: -228.792 where: short stacking energy: -94.598 Base-Backbone interact. energy: -0.488 local terms energy: -101.578821 where: bonds (distance) C4'-P energy: -17.764 bonds (distance) P-C4' energy: -18.454 flat angles C4'-P-C4' energy: -24.120 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -21.480 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -338.133735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.133735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.724646 (E_RNA) where: Base-Base interactions energy: -219.353 where: short stacking energy: -98.789 Base-Backbone interact. energy: -0.661 local terms energy: -118.710788 where: bonds (distance) C4'-P energy: -20.323 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -14.137 tors. eta vs tors. theta energy: -32.516 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: 6 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -417.074411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.074411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.103133 (E_RNA) where: Base-Base interactions energy: -281.880 where: short stacking energy: -124.972 Base-Backbone interact. energy: -0.036 local terms energy: -135.186999 where: bonds (distance) C4'-P energy: -26.863 bonds (distance) P-C4' energy: -22.108 flat angles C4'-P-C4' energy: -26.464 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -37.739 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: 4 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -408.825221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.825221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.191607 (E_RNA) where: Base-Base interactions energy: -276.903 where: short stacking energy: -121.784 Base-Backbone interact. energy: -0.244 local terms energy: -132.045210 where: bonds (distance) C4'-P energy: -24.999 bonds (distance) P-C4' energy: -20.740 flat angles C4'-P-C4' energy: -27.731 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -37.747 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -398.316977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.316977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.410127 (E_RNA) where: Base-Base interactions energy: -270.909 where: short stacking energy: -129.033 Base-Backbone interact. energy: -0.201 local terms energy: -127.300177 where: bonds (distance) C4'-P energy: -18.241 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -24.827 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -39.725 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: 266 Temperature: 1.050000 Total energy: -384.073588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.073588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.478047 (E_RNA) where: Base-Base interactions energy: -265.389 where: short stacking energy: -116.022 Base-Backbone interact. energy: -0.898 local terms energy: -118.190989 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -26.401 flat angles C4'-P-C4' energy: -21.532 flat angles P-C4'-P energy: -12.960 tors. eta vs tors. theta energy: -31.630 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -371.636091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.636091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.815123 (E_RNA) where: Base-Base interactions energy: -254.394 where: short stacking energy: -114.747 Base-Backbone interact. energy: -0.188 local terms energy: -117.232780 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -20.567 flat angles P-C4'-P energy: -15.030 tors. eta vs tors. theta energy: -31.563 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: 5 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -385.942049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.942049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.735296 (E_RNA) where: Base-Base interactions energy: -265.515 where: short stacking energy: -120.609 Base-Backbone interact. energy: -0.007 local terms energy: -121.213592 where: bonds (distance) C4'-P energy: -20.089 bonds (distance) P-C4' energy: -21.368 flat angles C4'-P-C4' energy: -25.189 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -34.750 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: 7, replica: 1 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -376.890764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.890764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.944990 (E_RNA) where: Base-Base interactions energy: -264.628 where: short stacking energy: -111.046 Base-Backbone interact. energy: -0.551 local terms energy: -111.765872 where: bonds (distance) C4'-P energy: -21.731 bonds (distance) P-C4' energy: -17.903 flat angles C4'-P-C4' energy: -24.773 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -27.946 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: 9 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -340.174229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.174229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.406544 (E_RNA) where: Base-Base interactions energy: -236.365 where: short stacking energy: -105.337 Base-Backbone interact. energy: -0.131 local terms energy: -103.910267 where: bonds (distance) C4'-P energy: -17.822 bonds (distance) P-C4' energy: -24.453 flat angles C4'-P-C4' energy: -20.117 flat angles P-C4'-P energy: -14.913 tors. eta vs tors. theta energy: -26.606 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: 266 Temperature: 1.300000 Total energy: -336.805360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.805360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.079757 (E_RNA) where: Base-Base interactions energy: -224.480 where: short stacking energy: -99.843 Base-Backbone interact. energy: -0.216 local terms energy: -112.384503 where: bonds (distance) C4'-P energy: -19.645 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -25.404 flat angles P-C4'-P energy: -12.532 tors. eta vs tors. theta energy: -29.814 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: 10 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -341.623555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.623555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.882594 (E_RNA) where: Base-Base interactions energy: -238.478 where: short stacking energy: -100.346 Base-Backbone interact. energy: -0.175 local terms energy: -103.229441 where: bonds (distance) C4'-P energy: -15.336 bonds (distance) P-C4' energy: -21.227 flat angles C4'-P-C4' energy: -25.981 flat angles P-C4'-P energy: -12.938 tors. eta vs tors. theta energy: -27.748 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: 1, replica: 6 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -418.692286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.692286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.854867 (E_RNA) where: Base-Base interactions energy: -289.785 where: short stacking energy: -127.946 Base-Backbone interact. energy: -0.001 local terms energy: -129.068893 where: bonds (distance) C4'-P energy: -20.088 bonds (distance) P-C4' energy: -23.876 flat angles C4'-P-C4' energy: -23.540 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -40.792 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: 267 Temperature: 0.950000 Total energy: -405.537500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.537500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.553922 (E_RNA) where: Base-Base interactions energy: -277.181 where: short stacking energy: -120.593 Base-Backbone interact. energy: -0.227 local terms energy: -128.146772 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -22.305 flat angles C4'-P-C4' energy: -26.507 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -35.677 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: 4 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -414.211305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.211305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.251582 (E_RNA) where: Base-Base interactions energy: -287.158 where: short stacking energy: -123.887 Base-Backbone interact. energy: -0.082 local terms energy: -127.010744 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -30.036 flat angles C4'-P-C4' energy: -26.118 flat angles P-C4'-P energy: -16.341 tors. eta vs tors. theta energy: -32.251 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -393.421734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.421734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.525979 (E_RNA) where: Base-Base interactions energy: -263.239 where: short stacking energy: -106.948 Base-Backbone interact. energy: -0.326 local terms energy: -129.960318 where: bonds (distance) C4'-P energy: -20.573 bonds (distance) P-C4' energy: -25.098 flat angles C4'-P-C4' energy: -28.525 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -34.094 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: 267 Temperature: 1.100000 Total energy: -387.120385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.120385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.155266 (E_RNA) where: Base-Base interactions energy: -266.933 where: short stacking energy: -122.762 Base-Backbone interact. energy: -0.027 local terms energy: -120.194453 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -22.936 flat angles P-C4'-P energy: -16.228 tors. eta vs tors. theta energy: -36.451 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: 1 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -373.883040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.883040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.977188 (E_RNA) where: Base-Base interactions energy: -262.462 where: short stacking energy: -115.957 Base-Backbone interact. energy: -0.032 local terms energy: -111.482887 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -22.319 flat angles P-C4'-P energy: -6.794 tors. eta vs tors. theta energy: -30.627 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: 5 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -368.057143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.057143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.195957 (E_RNA) where: Base-Base interactions energy: -251.082 where: short stacking energy: -111.811 Base-Backbone interact. energy: -0.085 local terms energy: -117.028150 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -17.876 flat angles C4'-P-C4' energy: -24.196 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -33.119 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: 2 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -364.072407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.072407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.441752 (E_RNA) where: Base-Base interactions energy: -255.881 where: short stacking energy: -109.467 Base-Backbone interact. energy: -0.063 local terms energy: -108.497338 where: bonds (distance) C4'-P energy: -17.720 bonds (distance) P-C4' energy: -16.895 flat angles C4'-P-C4' energy: -21.787 flat angles P-C4'-P energy: -17.193 tors. eta vs tors. theta energy: -34.902 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -336.448536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.448536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.548086 (E_RNA) where: Base-Base interactions energy: -232.434 where: short stacking energy: -101.640 Base-Backbone interact. energy: -0.826 local terms energy: -103.287720 where: bonds (distance) C4'-P energy: -15.610 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -22.653 flat angles P-C4'-P energy: -11.727 tors. eta vs tors. theta energy: -28.326 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -339.911372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.911372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.309776 (E_RNA) where: Base-Base interactions energy: -234.140 where: short stacking energy: -94.615 Base-Backbone interact. energy: -0.415 local terms energy: -105.754133 where: bonds (distance) C4'-P energy: -18.528 bonds (distance) P-C4' energy: -16.353 flat angles C4'-P-C4' energy: -23.365 flat angles P-C4'-P energy: -15.033 tors. eta vs tors. theta energy: -32.475 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -423.466767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.466767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.532401 (E_RNA) where: Base-Base interactions energy: -294.571 where: short stacking energy: -131.333 Base-Backbone interact. energy: -0.003 local terms energy: -128.958305 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -24.183 flat angles P-C4'-P energy: -18.501 tors. eta vs tors. theta energy: -41.048 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: 8 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -410.585695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.585695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.845152 (E_RNA) where: Base-Base interactions energy: -275.516 where: short stacking energy: -127.148 Base-Backbone interact. energy: -0.003 local terms energy: -135.326100 where: bonds (distance) C4'-P energy: -22.332 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -25.829 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -42.328 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: 7 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -411.480255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.480255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.615735 (E_RNA) where: Base-Base interactions energy: -284.018 where: short stacking energy: -123.958 Base-Backbone interact. energy: -0.135 local terms energy: -127.462124 where: bonds (distance) C4'-P energy: -20.854 bonds (distance) P-C4' energy: -18.024 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -18.640 tors. eta vs tors. theta energy: -40.775 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: 4 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -403.401834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.401834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.421109 (E_RNA) where: Base-Base interactions energy: -277.818 where: short stacking energy: -113.866 Base-Backbone interact. energy: -0.232 local terms energy: -125.371258 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -23.407 flat angles C4'-P-C4' energy: -27.109 flat angles P-C4'-P energy: -16.145 tors. eta vs tors. theta energy: -34.850 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: 3 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -387.854582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.854582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.145523 (E_RNA) where: Base-Base interactions energy: -265.812 where: short stacking energy: -128.016 Base-Backbone interact. energy: -0.021 local terms energy: -122.312572 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -22.127 flat angles C4'-P-C4' energy: -24.207 flat angles P-C4'-P energy: -16.669 tors. eta vs tors. theta energy: -38.271 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -373.462292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.462292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.751367 (E_RNA) where: Base-Base interactions energy: -250.712 where: short stacking energy: -115.838 Base-Backbone interact. energy: -0.728 local terms energy: -122.311526 where: bonds (distance) C4'-P energy: -19.462 bonds (distance) P-C4' energy: -21.677 flat angles C4'-P-C4' energy: -28.669 flat angles P-C4'-P energy: -14.906 tors. eta vs tors. theta energy: -37.597 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -367.987888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.987888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.418927 (E_RNA) where: Base-Base interactions energy: -255.290 where: short stacking energy: -109.502 Base-Backbone interact. energy: -1.144 local terms energy: -111.985046 where: bonds (distance) C4'-P energy: -18.810 bonds (distance) P-C4' energy: -20.403 flat angles C4'-P-C4' energy: -24.476 flat angles P-C4'-P energy: -11.635 tors. eta vs tors. theta energy: -36.661 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -348.684492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.684492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.766969 (E_RNA) where: Base-Base interactions energy: -248.594 where: short stacking energy: -105.833 Base-Backbone interact. energy: 1.741 local terms energy: -101.914442 where: bonds (distance) C4'-P energy: -14.358 bonds (distance) P-C4' energy: -20.349 flat angles C4'-P-C4' energy: -16.988 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -28.841 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: 10 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -352.149692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.149692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.690932 (E_RNA) where: Base-Base interactions energy: -244.448 where: short stacking energy: -102.168 Base-Backbone interact. energy: -0.543 local terms energy: -107.699995 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -19.739 flat angles C4'-P-C4' energy: -20.882 flat angles P-C4'-P energy: -16.336 tors. eta vs tors. theta energy: -28.653 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -323.670383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.670383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.937566 (E_RNA) where: Base-Base interactions energy: -230.114 where: short stacking energy: -97.616 Base-Backbone interact. energy: 1.517 local terms energy: -96.340015 where: bonds (distance) C4'-P energy: -18.697 bonds (distance) P-C4' energy: -16.491 flat angles C4'-P-C4' energy: -19.380 flat angles P-C4'-P energy: -15.192 tors. eta vs tors. theta energy: -26.580 Dist. restrs. and SS energy: 1.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -413.417740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.417740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.904982 (E_RNA) where: Base-Base interactions energy: -282.901 where: short stacking energy: -135.643 Base-Backbone interact. energy: -0.177 local terms energy: -130.826449 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -22.162 flat angles C4'-P-C4' energy: -24.008 flat angles P-C4'-P energy: -20.617 tors. eta vs tors. theta energy: -36.998 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -396.483731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.483731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.634723 (E_RNA) where: Base-Base interactions energy: -259.976 where: short stacking energy: -123.773 Base-Backbone interact. energy: -0.714 local terms energy: -135.944955 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -28.650 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -36.631 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: 8 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -401.574971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.574971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.648721 (E_RNA) where: Base-Base interactions energy: -279.662 where: short stacking energy: -124.737 Base-Backbone interact. energy: -0.010 local terms energy: -121.976598 where: bonds (distance) C4'-P energy: -21.244 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -19.793 flat angles P-C4'-P energy: -20.064 tors. eta vs tors. theta energy: -38.220 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: 4, replica: 3 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -388.069773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.069773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.152396 (E_RNA) where: Base-Base interactions energy: -263.069 where: short stacking energy: -117.916 Base-Backbone interact. energy: -0.001 local terms energy: -125.082105 where: bonds (distance) C4'-P energy: -22.543 bonds (distance) P-C4' energy: -23.657 flat angles C4'-P-C4' energy: -25.322 flat angles P-C4'-P energy: -15.898 tors. eta vs tors. theta energy: -37.663 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -373.245198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.245198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.548093 (E_RNA) where: Base-Base interactions energy: -248.190 where: short stacking energy: -107.127 Base-Backbone interact. energy: -0.312 local terms energy: -125.046360 where: bonds (distance) C4'-P energy: -26.034 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -25.263 flat angles P-C4'-P energy: -13.549 tors. eta vs tors. theta energy: -32.590 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -373.421158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.421158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.449523 (E_RNA) where: Base-Base interactions energy: -255.751 where: short stacking energy: -118.981 Base-Backbone interact. energy: -0.043 local terms energy: -117.655693 where: bonds (distance) C4'-P energy: -23.690 bonds (distance) P-C4' energy: -24.544 flat angles C4'-P-C4' energy: -22.662 flat angles P-C4'-P energy: -14.531 tors. eta vs tors. theta energy: -32.228 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: 1 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -373.747828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.747828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.804672 (E_RNA) where: Base-Base interactions energy: -256.491 where: short stacking energy: -114.497 Base-Backbone interact. energy: -0.648 local terms energy: -116.666441 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -21.722 flat angles C4'-P-C4' energy: -23.849 flat angles P-C4'-P energy: -13.397 tors. eta vs tors. theta energy: -35.495 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: 8, replica: 10 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -365.014030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.014030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.535791 (E_RNA) where: Base-Base interactions energy: -250.705 where: short stacking energy: -114.326 Base-Backbone interact. energy: -0.003 local terms energy: -114.827284 where: bonds (distance) C4'-P energy: -20.560 bonds (distance) P-C4' energy: -18.616 flat angles C4'-P-C4' energy: -24.473 flat angles P-C4'-P energy: -13.614 tors. eta vs tors. theta energy: -37.564 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -346.199689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.199689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.373317 (E_RNA) where: Base-Base interactions energy: -223.420 where: short stacking energy: -91.857 Base-Backbone interact. energy: -0.269 local terms energy: -122.684915 where: bonds (distance) C4'-P energy: -24.659 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -26.241 flat angles P-C4'-P energy: -18.020 tors. eta vs tors. theta energy: -28.020 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: 269 Temperature: 1.350000 Total energy: -329.575287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.575287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.916281 (E_RNA) where: Base-Base interactions energy: -232.061 where: short stacking energy: -99.917 Base-Backbone interact. energy: -0.852 local terms energy: -97.002933 where: bonds (distance) C4'-P energy: -15.114 bonds (distance) P-C4' energy: -19.508 flat angles C4'-P-C4' energy: -21.012 flat angles P-C4'-P energy: -10.929 tors. eta vs tors. theta energy: -30.439 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: 7 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -418.155833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.155833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.220801 (E_RNA) where: Base-Base interactions energy: -277.241 where: short stacking energy: -132.820 Base-Backbone interact. energy: -0.005 local terms energy: -140.975451 where: bonds (distance) C4'-P energy: -19.851 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -42.557 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: 270 Temperature: 0.950000 Total energy: -408.865238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.865238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.949140 (E_RNA) where: Base-Base interactions energy: -283.296 where: short stacking energy: -124.875 Base-Backbone interact. energy: -0.389 local terms energy: -125.264532 where: bonds (distance) C4'-P energy: -17.663 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -28.118 flat angles P-C4'-P energy: -12.209 tors. eta vs tors. theta energy: -38.979 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: 3 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -390.970148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.970148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.255684 (E_RNA) where: Base-Base interactions energy: -268.294 where: short stacking energy: -119.828 Base-Backbone interact. energy: -0.223 local terms energy: -122.738831 where: bonds (distance) C4'-P energy: -19.258 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -28.299 flat angles P-C4'-P energy: -17.357 tors. eta vs tors. theta energy: -32.529 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: 8 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -394.300581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.300581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.684076 (E_RNA) where: Base-Base interactions energy: -266.697 where: short stacking energy: -125.930 Base-Backbone interact. energy: -0.310 local terms energy: -127.677259 where: bonds (distance) C4'-P energy: -24.729 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -24.354 flat angles P-C4'-P energy: -14.294 tors. eta vs tors. theta energy: -38.701 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: 5, replica: 2 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -379.571316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.571316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.018337 (E_RNA) where: Base-Base interactions energy: -261.481 where: short stacking energy: -116.911 Base-Backbone interact. energy: -0.187 local terms energy: -118.350545 where: bonds (distance) C4'-P energy: -24.117 bonds (distance) P-C4' energy: -19.664 flat angles C4'-P-C4' energy: -24.814 flat angles P-C4'-P energy: -15.755 tors. eta vs tors. theta energy: -34.001 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: 6, replica: 4 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -378.455387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.455387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.711625 (E_RNA) where: Base-Base interactions energy: -256.616 where: short stacking energy: -109.985 Base-Backbone interact. energy: -0.167 local terms energy: -121.927867 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -21.415 flat angles C4'-P-C4' energy: -27.455 flat angles P-C4'-P energy: -16.066 tors. eta vs tors. theta energy: -35.999 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -382.836659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.836659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.992014 (E_RNA) where: Base-Base interactions energy: -269.348 where: short stacking energy: -119.616 Base-Backbone interact. energy: -0.639 local terms energy: -113.005073 where: bonds (distance) C4'-P energy: -13.176 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -26.568 flat angles P-C4'-P energy: -13.433 tors. eta vs tors. theta energy: -39.713 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: 270 Temperature: 1.250000 Total energy: -353.333556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.333556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.175441 (E_RNA) where: Base-Base interactions energy: -248.544 where: short stacking energy: -103.940 Base-Backbone interact. energy: -0.105 local terms energy: -105.526746 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -23.140 flat angles C4'-P-C4' energy: -16.751 flat angles P-C4'-P energy: -15.980 tors. eta vs tors. theta energy: -28.144 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: 9, replica: 5 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -332.351120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.351120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.516382 (E_RNA) where: Base-Base interactions energy: -225.541 where: short stacking energy: -98.777 Base-Backbone interact. energy: -0.004 local terms energy: -106.971525 where: bonds (distance) C4'-P energy: -20.738 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -19.446 flat angles P-C4'-P energy: -13.457 tors. eta vs tors. theta energy: -28.234 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -327.274328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.274328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.494090 (E_RNA) where: Base-Base interactions energy: -231.188 where: short stacking energy: -92.438 Base-Backbone interact. energy: -0.567 local terms energy: -95.739188 where: bonds (distance) C4'-P energy: -15.330 bonds (distance) P-C4' energy: -20.661 flat angles C4'-P-C4' energy: -20.504 flat angles P-C4'-P energy: -11.370 tors. eta vs tors. theta energy: -27.874 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: 7 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -402.783537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.783537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.167985 (E_RNA) where: Base-Base interactions energy: -268.596 where: short stacking energy: -124.062 Base-Backbone interact. energy: -0.390 local terms energy: -134.181195 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -26.311 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -37.538 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -391.868311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.868311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.647392 (E_RNA) where: Base-Base interactions energy: -268.760 where: short stacking energy: -121.543 Base-Backbone interact. energy: -0.166 local terms energy: -123.721407 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -26.763 flat angles P-C4'-P energy: -17.357 tors. eta vs tors. theta energy: -35.916 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -402.549764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.549764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.912697 (E_RNA) where: Base-Base interactions energy: -275.690 where: short stacking energy: -120.441 Base-Backbone interact. energy: -0.018 local terms energy: -127.204716 where: bonds (distance) C4'-P energy: -19.436 bonds (distance) P-C4' energy: -25.746 flat angles C4'-P-C4' energy: -23.321 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: -40.047 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -391.655940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.655940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.759732 (E_RNA) where: Base-Base interactions energy: -271.575 where: short stacking energy: -114.952 Base-Backbone interact. energy: -0.340 local terms energy: -119.844250 where: bonds (distance) C4'-P energy: -21.914 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -23.455 flat angles P-C4'-P energy: -17.816 tors. eta vs tors. theta energy: -31.857 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -396.963947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.963947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.108507 (E_RNA) where: Base-Base interactions energy: -264.953 where: short stacking energy: -121.801 Base-Backbone interact. energy: -0.239 local terms energy: -131.916232 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -25.557 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -34.643 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: 10 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -362.838966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.838966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.996571 (E_RNA) where: Base-Base interactions energy: -247.025 where: short stacking energy: -109.667 Base-Backbone interact. energy: -0.006 local terms energy: -115.965334 where: bonds (distance) C4'-P energy: -25.230 bonds (distance) P-C4' energy: -23.387 flat angles C4'-P-C4' energy: -22.106 flat angles P-C4'-P energy: -15.519 tors. eta vs tors. theta energy: -29.723 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: 4 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -359.930343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.930343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.995551 (E_RNA) where: Base-Base interactions energy: -250.764 where: short stacking energy: -110.949 Base-Backbone interact. energy: -1.227 local terms energy: -108.005039 where: bonds (distance) C4'-P energy: -13.117 bonds (distance) P-C4' energy: -21.214 flat angles C4'-P-C4' energy: -26.278 flat angles P-C4'-P energy: -15.898 tors. eta vs tors. theta energy: -31.499 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: 5 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -344.082188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.082188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.230793 (E_RNA) where: Base-Base interactions energy: -239.238 where: short stacking energy: -102.501 Base-Backbone interact. energy: -0.077 local terms energy: -104.914891 where: bonds (distance) C4'-P energy: -21.803 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -21.989 flat angles P-C4'-P energy: -16.027 tors. eta vs tors. theta energy: -20.715 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: 1 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -340.947942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.947942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.291530 (E_RNA) where: Base-Base interactions energy: -240.541 where: short stacking energy: -106.228 Base-Backbone interact. energy: -0.149 local terms energy: -100.601233 where: bonds (distance) C4'-P energy: -16.090 bonds (distance) P-C4' energy: -13.717 flat angles C4'-P-C4' energy: -24.928 flat angles P-C4'-P energy: -16.636 tors. eta vs tors. theta energy: -29.232 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: 9 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -314.480042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.480042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.828586 (E_RNA) where: Base-Base interactions energy: -222.490 where: short stacking energy: -92.723 Base-Backbone interact. energy: -0.661 local terms energy: -91.677825 where: bonds (distance) C4'-P energy: -18.509 bonds (distance) P-C4' energy: -15.538 flat angles C4'-P-C4' energy: -23.627 flat angles P-C4'-P energy: -9.064 tors. eta vs tors. theta energy: -24.940 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: 1, replica: 7 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -405.634452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.634452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.715093 (E_RNA) where: Base-Base interactions energy: -278.667 where: short stacking energy: -129.247 Base-Backbone interact. energy: -0.001 local terms energy: -127.047518 where: bonds (distance) C4'-P energy: -22.900 bonds (distance) P-C4' energy: -20.755 flat angles C4'-P-C4' energy: -28.143 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -36.219 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -418.043595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.043595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.336836 (E_RNA) where: Base-Base interactions energy: -285.080 where: short stacking energy: -123.543 Base-Backbone interact. energy: -0.787 local terms energy: -132.469771 where: bonds (distance) C4'-P energy: -28.132 bonds (distance) P-C4' energy: -21.247 flat angles C4'-P-C4' energy: -24.055 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -36.872 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -403.528129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.528129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.632284 (E_RNA) where: Base-Base interactions energy: -275.797 where: short stacking energy: -126.449 Base-Backbone interact. energy: -0.011 local terms energy: -127.823916 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -24.990 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: -38.764 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: 2 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -391.132536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.132536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.602673 (E_RNA) where: Base-Base interactions energy: -269.517 where: short stacking energy: -119.634 Base-Backbone interact. energy: -0.011 local terms energy: -122.074121 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -23.607 flat angles C4'-P-C4' energy: -20.737 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -37.892 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -376.545559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.545559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.928955 (E_RNA) where: Base-Base interactions energy: -252.700 where: short stacking energy: -113.108 Base-Backbone interact. energy: -0.265 local terms energy: -123.964441 where: bonds (distance) C4'-P energy: -25.471 bonds (distance) P-C4' energy: -20.109 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -16.530 tors. eta vs tors. theta energy: -33.666 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -364.745049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.745049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.022479 (E_RNA) where: Base-Base interactions energy: -257.221 where: short stacking energy: -115.852 Base-Backbone interact. energy: -0.151 local terms energy: -107.650120 where: bonds (distance) C4'-P energy: -16.366 bonds (distance) P-C4' energy: -22.170 flat angles C4'-P-C4' energy: -24.542 flat angles P-C4'-P energy: -14.024 tors. eta vs tors. theta energy: -30.548 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -353.905290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.905290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.891247 (E_RNA) where: Base-Base interactions energy: -240.226 where: short stacking energy: -106.365 Base-Backbone interact. energy: -0.095 local terms energy: -114.569914 where: bonds (distance) C4'-P energy: -14.524 bonds (distance) P-C4' energy: -29.635 flat angles C4'-P-C4' energy: -24.569 flat angles P-C4'-P energy: -14.083 tors. eta vs tors. theta energy: -31.759 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -356.509999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.509999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.660265 (E_RNA) where: Base-Base interactions energy: -253.200 where: short stacking energy: -110.378 Base-Backbone interact. energy: -0.393 local terms energy: -103.067543 where: bonds (distance) C4'-P energy: -18.319 bonds (distance) P-C4' energy: -15.788 flat angles C4'-P-C4' energy: -25.494 flat angles P-C4'-P energy: -17.412 tors. eta vs tors. theta energy: -26.055 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: 1 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -339.252332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.252332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.318654 (E_RNA) where: Base-Base interactions energy: -234.456 where: short stacking energy: -105.189 Base-Backbone interact. energy: -0.197 local terms energy: -104.666292 where: bonds (distance) C4'-P energy: -16.180 bonds (distance) P-C4' energy: -24.383 flat angles C4'-P-C4' energy: -17.777 flat angles P-C4'-P energy: -14.936 tors. eta vs tors. theta energy: -31.391 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: 9 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -319.030731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.030731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.444246 (E_RNA) where: Base-Base interactions energy: -233.572 where: short stacking energy: -107.303 Base-Backbone interact. energy: 4.989 local terms energy: -90.861485 where: bonds (distance) C4'-P energy: -17.873 bonds (distance) P-C4' energy: -16.360 flat angles C4'-P-C4' energy: -18.067 flat angles P-C4'-P energy: -17.737 tors. eta vs tors. theta energy: -20.824 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -412.788218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.788218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.850790 (E_RNA) where: Base-Base interactions energy: -289.849 where: short stacking energy: -135.783 Base-Backbone interact. energy: -0.122 local terms energy: -122.879555 where: bonds (distance) C4'-P energy: -19.161 bonds (distance) P-C4' energy: -22.943 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -13.971 tors. eta vs tors. theta energy: -38.497 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: 3 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -411.759695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.759695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.100776 (E_RNA) where: Base-Base interactions energy: -281.254 where: short stacking energy: -132.426 Base-Backbone interact. energy: -0.242 local terms energy: -130.604842 where: bonds (distance) C4'-P energy: -26.498 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -26.724 flat angles P-C4'-P energy: -16.370 tors. eta vs tors. theta energy: -38.266 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -401.259186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.259186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.641425 (E_RNA) where: Base-Base interactions energy: -271.206 where: short stacking energy: -125.967 Base-Backbone interact. energy: 0.348 local terms energy: -130.783867 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -24.148 flat angles C4'-P-C4' energy: -26.064 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -38.574 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: 8 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -378.462926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.462926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.676982 (E_RNA) where: Base-Base interactions energy: -264.959 where: short stacking energy: -109.958 Base-Backbone interact. energy: 0.529 local terms energy: -114.246910 where: bonds (distance) C4'-P energy: -19.437 bonds (distance) P-C4' energy: -20.178 flat angles C4'-P-C4' energy: -26.589 flat angles P-C4'-P energy: -16.425 tors. eta vs tors. theta energy: -31.618 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: 2 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -375.486501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.486501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.838115 (E_RNA) where: Base-Base interactions energy: -258.943 where: short stacking energy: -120.607 Base-Backbone interact. energy: -0.220 local terms energy: -116.675051 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -19.245 flat angles C4'-P-C4' energy: -26.202 flat angles P-C4'-P energy: -14.666 tors. eta vs tors. theta energy: -34.777 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: 6, replica: 10 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -361.572307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.572307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.773827 (E_RNA) where: Base-Base interactions energy: -252.557 where: short stacking energy: -122.883 Base-Backbone interact. energy: -0.009 local terms energy: -109.207427 where: bonds (distance) C4'-P energy: -17.536 bonds (distance) P-C4' energy: -16.038 flat angles C4'-P-C4' energy: -19.207 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -35.352 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: 5 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -373.717858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.717858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.956033 (E_RNA) where: Base-Base interactions energy: -255.146 where: short stacking energy: -114.347 Base-Backbone interact. energy: -0.084 local terms energy: -118.725978 where: bonds (distance) C4'-P energy: -24.130 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -19.338 flat angles P-C4'-P energy: -13.143 tors. eta vs tors. theta energy: -38.192 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -354.349800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.349800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.510299 (E_RNA) where: Base-Base interactions energy: -250.957 where: short stacking energy: -108.564 Base-Backbone interact. energy: -0.388 local terms energy: -103.164832 where: bonds (distance) C4'-P energy: -26.948 bonds (distance) P-C4' energy: -11.244 flat angles C4'-P-C4' energy: -20.121 flat angles P-C4'-P energy: -15.865 tors. eta vs tors. theta energy: -28.987 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -336.736747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.736747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.298620 (E_RNA) where: Base-Base interactions energy: -239.770 where: short stacking energy: -105.553 Base-Backbone interact. energy: -0.172 local terms energy: -97.356725 where: bonds (distance) C4'-P energy: -17.554 bonds (distance) P-C4' energy: -12.722 flat angles C4'-P-C4' energy: -21.239 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: -26.103 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: 9 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -320.473315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.473315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.811454 (E_RNA) where: Base-Base interactions energy: -220.384 where: short stacking energy: -99.461 Base-Backbone interact. energy: 0.211 local terms energy: -100.638861 where: bonds (distance) C4'-P energy: -19.335 bonds (distance) P-C4' energy: -19.433 flat angles C4'-P-C4' energy: -17.375 flat angles P-C4'-P energy: -20.217 tors. eta vs tors. theta energy: -24.279 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -405.762062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.762062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.836723 (E_RNA) where: Base-Base interactions energy: -273.583 where: short stacking energy: -128.227 Base-Backbone interact. energy: -0.607 local terms energy: -131.646222 where: bonds (distance) C4'-P energy: -20.561 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -26.207 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -37.921 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -417.593124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.593124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.909177 (E_RNA) where: Base-Base interactions energy: -285.071 where: short stacking energy: -124.400 Base-Backbone interact. energy: -0.365 local terms energy: -132.473222 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -27.945 flat angles P-C4'-P energy: -14.826 tors. eta vs tors. theta energy: -38.240 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -385.482870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.482870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.781870 (E_RNA) where: Base-Base interactions energy: -270.991 where: short stacking energy: -115.613 Base-Backbone interact. energy: -0.155 local terms energy: -114.635902 where: bonds (distance) C4'-P energy: -17.243 bonds (distance) P-C4' energy: -15.517 flat angles C4'-P-C4' energy: -27.323 flat angles P-C4'-P energy: -18.330 tors. eta vs tors. theta energy: -36.223 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -392.016285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.016285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.097463 (E_RNA) where: Base-Base interactions energy: -265.521 where: short stacking energy: -122.379 Base-Backbone interact. energy: -0.286 local terms energy: -126.290047 where: bonds (distance) C4'-P energy: -23.396 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -25.098 flat angles P-C4'-P energy: -17.193 tors. eta vs tors. theta energy: -34.496 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: 10 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -389.028664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.028664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.068174 (E_RNA) where: Base-Base interactions energy: -267.353 where: short stacking energy: -117.403 Base-Backbone interact. energy: -0.012 local terms energy: -121.702955 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -25.726 flat angles P-C4'-P energy: -13.278 tors. eta vs tors. theta energy: -35.533 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: 2 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -370.006784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.006784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.459128 (E_RNA) where: Base-Base interactions energy: -255.357 where: short stacking energy: -108.149 Base-Backbone interact. energy: -0.011 local terms energy: -115.091609 where: bonds (distance) C4'-P energy: -20.014 bonds (distance) P-C4' energy: -21.462 flat angles C4'-P-C4' energy: -25.988 flat angles P-C4'-P energy: -13.310 tors. eta vs tors. theta energy: -34.318 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: 7, replica: 4 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -371.739377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.739377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.086513 (E_RNA) where: Base-Base interactions energy: -253.605 where: short stacking energy: -102.572 Base-Backbone interact. energy: -0.039 local terms energy: -118.442813 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -21.200 flat angles C4'-P-C4' energy: -24.046 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: -32.061 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -342.474325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.474325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.765869 (E_RNA) where: Base-Base interactions energy: -242.603 where: short stacking energy: -106.622 Base-Backbone interact. energy: -0.988 local terms energy: -100.174781 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -16.466 flat angles C4'-P-C4' energy: -16.211 flat angles P-C4'-P energy: -13.029 tors. eta vs tors. theta energy: -31.551 Dist. restrs. and SS energy: 1.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -332.442227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.442227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.973547 (E_RNA) where: Base-Base interactions energy: -231.501 where: short stacking energy: -103.028 Base-Backbone interact. energy: -0.269 local terms energy: -101.203022 where: bonds (distance) C4'-P energy: -20.734 bonds (distance) P-C4' energy: -18.812 flat angles C4'-P-C4' energy: -17.348 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -25.992 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -331.089361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.089361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.140634 (E_RNA) where: Base-Base interactions energy: -236.303 where: short stacking energy: -101.173 Base-Backbone interact. energy: -0.415 local terms energy: -94.422572 where: bonds (distance) C4'-P energy: -13.148 bonds (distance) P-C4' energy: -16.030 flat angles C4'-P-C4' energy: -18.559 flat angles P-C4'-P energy: -17.144 tors. eta vs tors. theta energy: -29.542 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: 1, replica: 7 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -414.351428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.351428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.485435 (E_RNA) where: Base-Base interactions energy: -277.336 where: short stacking energy: -129.432 Base-Backbone interact. energy: -0.053 local terms energy: -137.096075 where: bonds (distance) C4'-P energy: -24.622 bonds (distance) P-C4' energy: -27.461 flat angles C4'-P-C4' energy: -25.395 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -37.198 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: 8 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -396.002214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.002214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.085255 (E_RNA) where: Base-Base interactions energy: -277.208 where: short stacking energy: -120.983 Base-Backbone interact. energy: -0.120 local terms energy: -118.757804 where: bonds (distance) C4'-P energy: -21.712 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -22.879 flat angles P-C4'-P energy: -18.019 tors. eta vs tors. theta energy: -31.971 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: 275 Temperature: 1.000000 Total energy: -412.325384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.325384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.391849 (E_RNA) where: Base-Base interactions energy: -285.762 where: short stacking energy: -127.361 Base-Backbone interact. energy: -0.009 local terms energy: -126.621133 where: bonds (distance) C4'-P energy: -23.124 bonds (distance) P-C4' energy: -19.530 flat angles C4'-P-C4' energy: -28.016 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -35.390 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: 275 Temperature: 1.050000 Total energy: -392.413183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.413183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.437745 (E_RNA) where: Base-Base interactions energy: -266.814 where: short stacking energy: -126.503 Base-Backbone interact. energy: -0.814 local terms energy: -124.810226 where: bonds (distance) C4'-P energy: -20.407 bonds (distance) P-C4' energy: -24.717 flat angles C4'-P-C4' energy: -25.489 flat angles P-C4'-P energy: -15.532 tors. eta vs tors. theta energy: -38.665 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: 10 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -388.872497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.872497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.958134 (E_RNA) where: Base-Base interactions energy: -265.265 where: short stacking energy: -121.413 Base-Backbone interact. energy: 0.579 local terms energy: -124.271905 where: bonds (distance) C4'-P energy: -20.219 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -21.721 flat angles P-C4'-P energy: -19.736 tors. eta vs tors. theta energy: -35.980 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: 2 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -371.134357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.134357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.422320 (E_RNA) where: Base-Base interactions energy: -261.382 where: short stacking energy: -118.398 Base-Backbone interact. energy: -0.276 local terms energy: -109.764724 where: bonds (distance) C4'-P energy: -20.998 bonds (distance) P-C4' energy: -22.618 flat angles C4'-P-C4' energy: -23.480 flat angles P-C4'-P energy: -9.975 tors. eta vs tors. theta energy: -32.694 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -375.252070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.252070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.355378 (E_RNA) where: Base-Base interactions energy: -268.678 where: short stacking energy: -115.876 Base-Backbone interact. energy: -0.370 local terms energy: -106.307955 where: bonds (distance) C4'-P energy: -17.359 bonds (distance) P-C4' energy: -15.185 flat angles C4'-P-C4' energy: -20.957 flat angles P-C4'-P energy: -14.544 tors. eta vs tors. theta energy: -38.263 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -374.055168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.055168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.377667 (E_RNA) where: Base-Base interactions energy: -253.137 where: short stacking energy: -107.281 Base-Backbone interact. energy: -0.359 local terms energy: -120.881819 where: bonds (distance) C4'-P energy: -18.480 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -25.137 flat angles P-C4'-P energy: -18.078 tors. eta vs tors. theta energy: -35.574 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -330.163901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.163901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.326511 (E_RNA) where: Base-Base interactions energy: -225.021 where: short stacking energy: -96.642 Base-Backbone interact. energy: -0.578 local terms energy: -104.727509 where: bonds (distance) C4'-P energy: -18.622 bonds (distance) P-C4' energy: -22.319 flat angles C4'-P-C4' energy: -23.886 flat angles P-C4'-P energy: -15.270 tors. eta vs tors. theta energy: -24.630 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -326.509856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.509856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.103171 (E_RNA) where: Base-Base interactions energy: -231.640 where: short stacking energy: -102.309 Base-Backbone interact. energy: -1.097 local terms energy: -94.366002 where: bonds (distance) C4'-P energy: -19.203 bonds (distance) P-C4' energy: -15.599 flat angles C4'-P-C4' energy: -17.110 flat angles P-C4'-P energy: -16.203 tors. eta vs tors. theta energy: -26.251 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -414.217721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.217721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.304698 (E_RNA) where: Base-Base interactions energy: -281.234 where: short stacking energy: -134.819 Base-Backbone interact. energy: -2.034 local terms energy: -131.036317 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -25.446 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -39.789 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: 8 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -413.853363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.853363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.933582 (E_RNA) where: Base-Base interactions energy: -279.689 where: short stacking energy: -127.568 Base-Backbone interact. energy: -0.122 local terms energy: -134.123227 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -22.417 flat angles C4'-P-C4' energy: -26.097 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -37.954 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: 3 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -406.277039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.277039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.664274 (E_RNA) where: Base-Base interactions energy: -278.285 where: short stacking energy: -130.981 Base-Backbone interact. energy: -0.005 local terms energy: -128.374325 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -26.459 flat angles C4'-P-C4' energy: -21.687 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -37.505 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: 4, replica: 6 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -389.396536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.396536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.488527 (E_RNA) where: Base-Base interactions energy: -267.929 where: short stacking energy: -116.307 Base-Backbone interact. energy: -0.019 local terms energy: -121.540787 where: bonds (distance) C4'-P energy: -24.750 bonds (distance) P-C4' energy: -17.862 flat angles C4'-P-C4' energy: -25.822 flat angles P-C4'-P energy: -19.186 tors. eta vs tors. theta energy: -33.921 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -394.684015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.684015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.085721 (E_RNA) where: Base-Base interactions energy: -275.097 where: short stacking energy: -124.624 Base-Backbone interact. energy: -0.501 local terms energy: -119.487646 where: bonds (distance) C4'-P energy: -24.448 bonds (distance) P-C4' energy: -28.172 flat angles C4'-P-C4' energy: -15.935 flat angles P-C4'-P energy: -12.458 tors. eta vs tors. theta energy: -38.475 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: 2 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -359.757840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.757840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.945461 (E_RNA) where: Base-Base interactions energy: -243.666 where: short stacking energy: -107.521 Base-Backbone interact. energy: -0.363 local terms energy: -115.916698 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -19.145 flat angles C4'-P-C4' energy: -26.422 flat angles P-C4'-P energy: -16.148 tors. eta vs tors. theta energy: -30.590 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: 4 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -373.754319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.754319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.971973 (E_RNA) where: Base-Base interactions energy: -257.833 where: short stacking energy: -110.019 Base-Backbone interact. energy: 0.434 local terms energy: -116.573096 where: bonds (distance) C4'-P energy: -20.884 bonds (distance) P-C4' energy: -21.733 flat angles C4'-P-C4' energy: -25.526 flat angles P-C4'-P energy: -19.497 tors. eta vs tors. theta energy: -28.933 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -350.421306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.421306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.843656 (E_RNA) where: Base-Base interactions energy: -247.818 where: short stacking energy: -113.068 Base-Backbone interact. energy: -0.051 local terms energy: -102.974513 where: bonds (distance) C4'-P energy: -15.356 bonds (distance) P-C4' energy: -24.609 flat angles C4'-P-C4' energy: -19.064 flat angles P-C4'-P energy: -13.706 tors. eta vs tors. theta energy: -30.240 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -346.900170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.900170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.183537 (E_RNA) where: Base-Base interactions energy: -235.672 where: short stacking energy: -100.802 Base-Backbone interact. energy: -0.293 local terms energy: -111.219346 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -18.711 flat angles C4'-P-C4' energy: -23.541 flat angles P-C4'-P energy: -18.580 tors. eta vs tors. theta energy: -25.110 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -345.703296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.703296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.124312 (E_RNA) where: Base-Base interactions energy: -245.567 where: short stacking energy: -94.093 Base-Backbone interact. energy: -0.314 local terms energy: -100.242972 where: bonds (distance) C4'-P energy: -18.714 bonds (distance) P-C4' energy: -15.757 flat angles C4'-P-C4' energy: -22.677 flat angles P-C4'-P energy: -14.995 tors. eta vs tors. theta energy: -28.100 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -422.488893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.488893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.738067 (E_RNA) where: Base-Base interactions energy: -287.148 where: short stacking energy: -132.462 Base-Backbone interact. energy: -0.301 local terms energy: -135.289375 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -24.428 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -40.843 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -417.714778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.714778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.904386 (E_RNA) where: Base-Base interactions energy: -288.985 where: short stacking energy: -135.085 Base-Backbone interact. energy: -0.008 local terms energy: -128.912106 where: bonds (distance) C4'-P energy: -20.236 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -27.962 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -39.552 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: 3 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -409.293651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.293651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.446668 (E_RNA) where: Base-Base interactions energy: -276.103 where: short stacking energy: -125.531 Base-Backbone interact. energy: -0.325 local terms energy: -133.018485 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -21.430 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -37.921 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -397.132838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.132838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.295460 (E_RNA) where: Base-Base interactions energy: -272.193 where: short stacking energy: -127.208 Base-Backbone interact. energy: -0.363 local terms energy: -124.739140 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -23.030 flat angles P-C4'-P energy: -16.923 tors. eta vs tors. theta energy: -36.661 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: 10 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -387.589899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.589899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.894849 (E_RNA) where: Base-Base interactions energy: -268.804 where: short stacking energy: -128.299 Base-Backbone interact. energy: -0.031 local terms energy: -119.059860 where: bonds (distance) C4'-P energy: -19.777 bonds (distance) P-C4' energy: -21.432 flat angles C4'-P-C4' energy: -26.248 flat angles P-C4'-P energy: -17.261 tors. eta vs tors. theta energy: -34.342 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -377.850687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.850687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.913327 (E_RNA) where: Base-Base interactions energy: -263.329 where: short stacking energy: -110.199 Base-Backbone interact. energy: -0.291 local terms energy: -114.292653 where: bonds (distance) C4'-P energy: -18.007 bonds (distance) P-C4' energy: -18.395 flat angles C4'-P-C4' energy: -25.829 flat angles P-C4'-P energy: -15.516 tors. eta vs tors. theta energy: -36.545 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: 2 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -375.912880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.912880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.962504 (E_RNA) where: Base-Base interactions energy: -250.455 where: short stacking energy: -101.367 Base-Backbone interact. energy: -0.054 local terms energy: -125.453429 where: bonds (distance) C4'-P energy: -22.299 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -27.913 flat angles P-C4'-P energy: -17.311 tors. eta vs tors. theta energy: -32.698 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: 1 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -350.024868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.024868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.254811 (E_RNA) where: Base-Base interactions energy: -247.627 where: short stacking energy: -117.291 Base-Backbone interact. energy: 1.740 local terms energy: -104.368374 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -17.213 flat angles P-C4'-P energy: -10.984 tors. eta vs tors. theta energy: -27.649 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -332.605988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.605988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.104833 (E_RNA) where: Base-Base interactions energy: -234.599 where: short stacking energy: -94.060 Base-Backbone interact. energy: -0.209 local terms energy: -98.297029 where: bonds (distance) C4'-P energy: -16.788 bonds (distance) P-C4' energy: -22.421 flat angles C4'-P-C4' energy: -19.225 flat angles P-C4'-P energy: -17.086 tors. eta vs tors. theta energy: -22.777 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -346.132108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.132108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.771346 (E_RNA) where: Base-Base interactions energy: -250.126 where: short stacking energy: -118.438 Base-Backbone interact. energy: -0.510 local terms energy: -96.136018 where: bonds (distance) C4'-P energy: -20.845 bonds (distance) P-C4' energy: -11.343 flat angles C4'-P-C4' energy: -17.212 flat angles P-C4'-P energy: -12.606 tors. eta vs tors. theta energy: -34.130 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -415.642455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.642455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.059516 (E_RNA) where: Base-Base interactions energy: -279.471 where: short stacking energy: -127.618 Base-Backbone interact. energy: -0.006 local terms energy: -136.583010 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -39.440 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -405.487811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.487811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.526753 (E_RNA) where: Base-Base interactions energy: -280.114 where: short stacking energy: -112.176 Base-Backbone interact. energy: -0.066 local terms energy: -125.346687 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -23.299 flat angles C4'-P-C4' energy: -28.304 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -33.121 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: 3 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -388.896310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.896310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.397513 (E_RNA) where: Base-Base interactions energy: -271.368 where: short stacking energy: -116.848 Base-Backbone interact. energy: -0.886 local terms energy: -117.143622 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -20.338 flat angles C4'-P-C4' energy: -20.776 flat angles P-C4'-P energy: -18.420 tors. eta vs tors. theta energy: -34.456 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: 4, replica: 6 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -391.562342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.562342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.612106 (E_RNA) where: Base-Base interactions energy: -264.543 where: short stacking energy: -128.090 Base-Backbone interact. energy: -0.000 local terms energy: -127.068909 where: bonds (distance) C4'-P energy: -18.855 bonds (distance) P-C4' energy: -20.251 flat angles C4'-P-C4' energy: -24.674 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -41.240 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: 10 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -384.503611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.503611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.796585 (E_RNA) where: Base-Base interactions energy: -262.764 where: short stacking energy: -113.091 Base-Backbone interact. energy: -0.001 local terms energy: -122.031418 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -20.764 flat angles C4'-P-C4' energy: -23.077 flat angles P-C4'-P energy: -16.622 tors. eta vs tors. theta energy: -35.128 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -389.444817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.444817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.705976 (E_RNA) where: Base-Base interactions energy: -264.429 where: short stacking energy: -114.273 Base-Backbone interact. energy: -0.242 local terms energy: -125.034625 where: bonds (distance) C4'-P energy: -17.790 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -24.956 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -36.193 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: 1 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -363.995418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.995418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.203453 (E_RNA) where: Base-Base interactions energy: -250.052 where: short stacking energy: -108.242 Base-Backbone interact. energy: -1.087 local terms energy: -113.064367 where: bonds (distance) C4'-P energy: -20.411 bonds (distance) P-C4' energy: -20.819 flat angles C4'-P-C4' energy: -24.304 flat angles P-C4'-P energy: -17.816 tors. eta vs tors. theta energy: -29.714 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -359.813586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.813586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.161279 (E_RNA) where: Base-Base interactions energy: -240.028 where: short stacking energy: -107.359 Base-Backbone interact. energy: -0.191 local terms energy: -119.942987 where: bonds (distance) C4'-P energy: -19.548 bonds (distance) P-C4' energy: -23.177 flat angles C4'-P-C4' energy: -26.993 flat angles P-C4'-P energy: -17.003 tors. eta vs tors. theta energy: -33.222 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: 9 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -348.737487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.737487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.925922 (E_RNA) where: Base-Base interactions energy: -238.172 where: short stacking energy: -101.482 Base-Backbone interact. energy: -0.989 local terms energy: -109.765170 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -20.246 flat angles C4'-P-C4' energy: -17.868 flat angles P-C4'-P energy: -16.956 tors. eta vs tors. theta energy: -29.131 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: 5 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -325.275564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.275564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.563051 (E_RNA) where: Base-Base interactions energy: -210.980 where: short stacking energy: -93.877 Base-Backbone interact. energy: -0.413 local terms energy: -114.170178 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -24.598 flat angles C4'-P-C4' energy: -22.202 flat angles P-C4'-P energy: -17.367 tors. eta vs tors. theta energy: -27.154 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: 8 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -418.452517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.452517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.546955 (E_RNA) where: Base-Base interactions energy: -286.527 where: short stacking energy: -134.556 Base-Backbone interact. energy: -0.291 local terms energy: -131.728859 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -26.498 flat angles P-C4'-P energy: -14.513 tors. eta vs tors. theta energy: -38.379 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -415.250158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.250158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.439758 (E_RNA) where: Base-Base interactions energy: -282.169 where: short stacking energy: -122.691 Base-Backbone interact. energy: -0.000 local terms energy: -133.270631 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -30.227 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -35.155 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: 279 Temperature: 1.000000 Total energy: -399.164694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.164694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.173598 (E_RNA) where: Base-Base interactions energy: -270.101 where: short stacking energy: -121.706 Base-Backbone interact. energy: -0.379 local terms energy: -128.693506 where: bonds (distance) C4'-P energy: -22.795 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -26.641 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -36.906 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: 4, replica: 10 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -390.775154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.775154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.979762 (E_RNA) where: Base-Base interactions energy: -265.971 where: short stacking energy: -112.516 Base-Backbone interact. energy: -0.249 local terms energy: -124.759801 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -24.745 flat angles P-C4'-P energy: -18.516 tors. eta vs tors. theta energy: -33.678 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -389.003129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.003129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.046256 (E_RNA) where: Base-Base interactions energy: -264.704 where: short stacking energy: -119.449 Base-Backbone interact. energy: -0.237 local terms energy: -124.105043 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -20.394 flat angles C4'-P-C4' energy: -25.851 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -35.067 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: 4 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -356.070235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.070235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.158365 (E_RNA) where: Base-Base interactions energy: -248.060 where: short stacking energy: -104.793 Base-Backbone interact. energy: -0.077 local terms energy: -108.021175 where: bonds (distance) C4'-P energy: -22.159 bonds (distance) P-C4' energy: -19.289 flat angles C4'-P-C4' energy: -13.921 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -33.467 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: 1 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -355.459859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.459859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.597034 (E_RNA) where: Base-Base interactions energy: -234.685 where: short stacking energy: -103.859 Base-Backbone interact. energy: -0.037 local terms energy: -120.874377 where: bonds (distance) C4'-P energy: -23.276 bonds (distance) P-C4' energy: -21.655 flat angles C4'-P-C4' energy: -27.723 flat angles P-C4'-P energy: -17.982 tors. eta vs tors. theta energy: -30.239 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: 9 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -350.504612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.504612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.964970 (E_RNA) where: Base-Base interactions energy: -242.100 where: short stacking energy: -109.316 Base-Backbone interact. energy: -0.084 local terms energy: -108.780287 where: bonds (distance) C4'-P energy: -20.631 bonds (distance) P-C4' energy: -19.883 flat angles C4'-P-C4' energy: -26.205 flat angles P-C4'-P energy: -11.139 tors. eta vs tors. theta energy: -30.922 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -340.393660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.393660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.439810 (E_RNA) where: Base-Base interactions energy: -241.523 where: short stacking energy: -111.390 Base-Backbone interact. energy: -0.127 local terms energy: -98.789827 where: bonds (distance) C4'-P energy: -15.461 bonds (distance) P-C4' energy: -19.146 flat angles C4'-P-C4' energy: -24.943 flat angles P-C4'-P energy: -13.500 tors. eta vs tors. theta energy: -25.740 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: 10, replica: 5 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -336.876790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.876790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.240006 (E_RNA) where: Base-Base interactions energy: -230.539 where: short stacking energy: -94.832 Base-Backbone interact. energy: -0.280 local terms energy: -106.421508 where: bonds (distance) C4'-P energy: -20.056 bonds (distance) P-C4' energy: -23.403 flat angles C4'-P-C4' energy: -19.801 flat angles P-C4'-P energy: -16.407 tors. eta vs tors. theta energy: -26.754 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: 3 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -419.620723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.620723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.057294 (E_RNA) where: Base-Base interactions energy: -281.534 where: short stacking energy: -130.567 Base-Backbone interact. energy: -0.009 local terms energy: -138.513914 where: bonds (distance) C4'-P energy: -22.661 bonds (distance) P-C4' energy: -27.442 flat angles C4'-P-C4' energy: -26.590 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -39.565 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: 2, replica: 8 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -410.779886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.779886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.988663 (E_RNA) where: Base-Base interactions energy: -280.271 where: short stacking energy: -122.679 Base-Backbone interact. energy: 0.540 local terms energy: -131.257937 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -28.544 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -36.793 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -395.891803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.891803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.189045 (E_RNA) where: Base-Base interactions energy: -282.175 where: short stacking energy: -118.926 Base-Backbone interact. energy: -0.294 local terms energy: -113.720837 where: bonds (distance) C4'-P energy: -20.265 bonds (distance) P-C4' energy: -18.775 flat angles C4'-P-C4' energy: -27.375 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: -28.924 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: 7 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -403.244544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.244544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.683388 (E_RNA) where: Base-Base interactions energy: -271.141 where: short stacking energy: -128.294 Base-Backbone interact. energy: -0.004 local terms energy: -132.538285 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -23.595 flat angles C4'-P-C4' energy: -24.770 flat angles P-C4'-P energy: -18.857 tors. eta vs tors. theta energy: -40.067 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -376.890029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.890029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.882463 (E_RNA) where: Base-Base interactions energy: -255.281 where: short stacking energy: -119.162 Base-Backbone interact. energy: -0.016 local terms energy: -122.585892 where: bonds (distance) C4'-P energy: -19.955 bonds (distance) P-C4' energy: -23.774 flat angles C4'-P-C4' energy: -25.187 flat angles P-C4'-P energy: -16.672 tors. eta vs tors. theta energy: -36.998 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -375.121044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.121044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.281605 (E_RNA) where: Base-Base interactions energy: -258.735 where: short stacking energy: -120.772 Base-Backbone interact. energy: -0.067 local terms energy: -116.480117 where: bonds (distance) C4'-P energy: -20.112 bonds (distance) P-C4' energy: -20.803 flat angles C4'-P-C4' energy: -20.900 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: -34.823 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: 1 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -376.705880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.705880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.835658 (E_RNA) where: Base-Base interactions energy: -266.204 where: short stacking energy: -112.126 Base-Backbone interact. energy: -0.003 local terms energy: -110.629397 where: bonds (distance) C4'-P energy: -14.164 bonds (distance) P-C4' energy: -18.506 flat angles C4'-P-C4' energy: -24.308 flat angles P-C4'-P energy: -16.461 tors. eta vs tors. theta energy: -37.190 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -365.340111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.340111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.030957 (E_RNA) where: Base-Base interactions energy: -242.974 where: short stacking energy: -102.662 Base-Backbone interact. energy: 0.514 local terms energy: -123.571044 where: bonds (distance) C4'-P energy: -27.664 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -23.491 flat angles P-C4'-P energy: -12.590 tors. eta vs tors. theta energy: -31.754 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -326.901780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.901780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.316929 (E_RNA) where: Base-Base interactions energy: -229.091 where: short stacking energy: -100.230 Base-Backbone interact. energy: -0.147 local terms energy: -98.079046 where: bonds (distance) C4'-P energy: -19.300 bonds (distance) P-C4' energy: -14.965 flat angles C4'-P-C4' energy: -22.753 flat angles P-C4'-P energy: -13.682 tors. eta vs tors. theta energy: -27.379 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -315.861905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.861905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.162395 (E_RNA) where: Base-Base interactions energy: -224.391 where: short stacking energy: -96.792 Base-Backbone interact. energy: -0.453 local terms energy: -91.318412 where: bonds (distance) C4'-P energy: -11.991 bonds (distance) P-C4' energy: -16.603 flat angles C4'-P-C4' energy: -18.776 flat angles P-C4'-P energy: -15.299 tors. eta vs tors. theta energy: -28.648 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: 281 Temperature: 0.900000 Total energy: -423.739262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.739262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.837256 (E_RNA) where: Base-Base interactions energy: -295.735 where: short stacking energy: -136.204 Base-Backbone interact. energy: -0.031 local terms energy: -128.071065 where: bonds (distance) C4'-P energy: -19.863 bonds (distance) P-C4' energy: -22.094 flat angles C4'-P-C4' energy: -26.126 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -38.024 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -401.528920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.528920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.862952 (E_RNA) where: Base-Base interactions energy: -280.141 where: short stacking energy: -125.556 Base-Backbone interact. energy: -0.631 local terms energy: -121.091600 where: bonds (distance) C4'-P energy: -14.914 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -27.862 flat angles P-C4'-P energy: -16.088 tors. eta vs tors. theta energy: -35.490 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -403.716326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.716326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.191141 (E_RNA) where: Base-Base interactions energy: -280.864 where: short stacking energy: -126.264 Base-Backbone interact. energy: -0.347 local terms energy: -122.980155 where: bonds (distance) C4'-P energy: -15.741 bonds (distance) P-C4' energy: -21.380 flat angles C4'-P-C4' energy: -27.643 flat angles P-C4'-P energy: -17.171 tors. eta vs tors. theta energy: -41.045 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -401.527590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.527590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.893631 (E_RNA) where: Base-Base interactions energy: -268.888 where: short stacking energy: -123.778 Base-Backbone interact. energy: -0.174 local terms energy: -132.831618 where: bonds (distance) C4'-P energy: -26.054 bonds (distance) P-C4' energy: -24.186 flat angles C4'-P-C4' energy: -24.617 flat angles P-C4'-P energy: -18.186 tors. eta vs tors. theta energy: -39.789 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: 281 Temperature: 1.100000 Total energy: -375.741995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.741995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.104761 (E_RNA) where: Base-Base interactions energy: -258.049 where: short stacking energy: -117.483 Base-Backbone interact. energy: 0.418 local terms energy: -118.474309 where: bonds (distance) C4'-P energy: -18.598 bonds (distance) P-C4' energy: -22.176 flat angles C4'-P-C4' energy: -25.768 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -32.222 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -374.117122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.117122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.451089 (E_RNA) where: Base-Base interactions energy: -250.253 where: short stacking energy: -105.276 Base-Backbone interact. energy: 0.442 local terms energy: -124.639688 where: bonds (distance) C4'-P energy: -21.835 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -26.420 flat angles P-C4'-P energy: -16.699 tors. eta vs tors. theta energy: -35.729 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -365.205655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.205655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.901905 (E_RNA) where: Base-Base interactions energy: -252.189 where: short stacking energy: -110.945 Base-Backbone interact. energy: -0.115 local terms energy: -113.597024 where: bonds (distance) C4'-P energy: -19.545 bonds (distance) P-C4' energy: -24.309 flat angles C4'-P-C4' energy: -22.056 flat angles P-C4'-P energy: -13.606 tors. eta vs tors. theta energy: -34.081 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -333.086717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.086717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.248942 (E_RNA) where: Base-Base interactions energy: -233.936 where: short stacking energy: -96.529 Base-Backbone interact. energy: -0.569 local terms energy: -98.743632 where: bonds (distance) C4'-P energy: -18.855 bonds (distance) P-C4' energy: -20.403 flat angles C4'-P-C4' energy: -22.156 flat angles P-C4'-P energy: -12.714 tors. eta vs tors. theta energy: -24.616 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: 9 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -350.599993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.599993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.055882 (E_RNA) where: Base-Base interactions energy: -248.086 where: short stacking energy: -104.018 Base-Backbone interact. energy: -0.017 local terms energy: -102.952971 where: bonds (distance) C4'-P energy: -19.554 bonds (distance) P-C4' energy: -18.064 flat angles C4'-P-C4' energy: -24.881 flat angles P-C4'-P energy: -12.737 tors. eta vs tors. theta energy: -27.717 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: 2 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -337.595429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.595429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.638496 (E_RNA) where: Base-Base interactions energy: -235.694 where: short stacking energy: -93.138 Base-Backbone interact. energy: -0.183 local terms energy: -101.762281 where: bonds (distance) C4'-P energy: -18.522 bonds (distance) P-C4' energy: -15.719 flat angles C4'-P-C4' energy: -20.938 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -28.536 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: 3 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -419.481495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.481495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.977836 (E_RNA) where: Base-Base interactions energy: -281.762 where: short stacking energy: -129.413 Base-Backbone interact. energy: -0.281 local terms energy: -137.934682 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -25.506 flat angles C4'-P-C4' energy: -28.538 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -36.999 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: 2, replica: 10 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -415.785786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.785786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.999457 (E_RNA) where: Base-Base interactions energy: -278.306 where: short stacking energy: -123.005 Base-Backbone interact. energy: -1.139 local terms energy: -136.554274 where: bonds (distance) C4'-P energy: -27.734 bonds (distance) P-C4' energy: -26.674 flat angles C4'-P-C4' energy: -28.974 flat angles P-C4'-P energy: -18.422 tors. eta vs tors. theta energy: -34.750 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -406.904728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.904728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.246733 (E_RNA) where: Base-Base interactions energy: -282.738 where: short stacking energy: -125.675 Base-Backbone interact. energy: -0.112 local terms energy: -124.396755 where: bonds (distance) C4'-P energy: -18.878 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -26.934 flat angles P-C4'-P energy: -15.547 tors. eta vs tors. theta energy: -37.182 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -397.118578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.118578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.339651 (E_RNA) where: Base-Base interactions energy: -264.443 where: short stacking energy: -122.233 Base-Backbone interact. energy: -0.174 local terms energy: -132.722558 where: bonds (distance) C4'-P energy: -24.337 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -24.947 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -35.705 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -377.244957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.244957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.712031 (E_RNA) where: Base-Base interactions energy: -260.015 where: short stacking energy: -126.866 Base-Backbone interact. energy: -0.002 local terms energy: -117.694184 where: bonds (distance) C4'-P energy: -19.492 bonds (distance) P-C4' energy: -18.857 flat angles C4'-P-C4' energy: -24.940 flat angles P-C4'-P energy: -18.266 tors. eta vs tors. theta energy: -36.140 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -366.161506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.161506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.585318 (E_RNA) where: Base-Base interactions energy: -258.739 where: short stacking energy: -117.316 Base-Backbone interact. energy: -0.481 local terms energy: -107.365328 where: bonds (distance) C4'-P energy: -12.679 bonds (distance) P-C4' energy: -23.424 flat angles C4'-P-C4' energy: -25.334 flat angles P-C4'-P energy: -12.650 tors. eta vs tors. theta energy: -33.278 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -341.085490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.085490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.516303 (E_RNA) where: Base-Base interactions energy: -225.700 where: short stacking energy: -100.396 Base-Backbone interact. energy: -0.061 local terms energy: -115.754978 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -20.720 flat angles P-C4'-P energy: -18.031 tors. eta vs tors. theta energy: -25.725 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -350.068972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.068972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.502668 (E_RNA) where: Base-Base interactions energy: -252.902 where: short stacking energy: -117.323 Base-Backbone interact. energy: -0.500 local terms energy: -97.100412 where: bonds (distance) C4'-P energy: -12.713 bonds (distance) P-C4' energy: -19.076 flat angles C4'-P-C4' energy: -19.783 flat angles P-C4'-P energy: -11.763 tors. eta vs tors. theta energy: -33.766 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -329.330746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.330746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.585943 (E_RNA) where: Base-Base interactions energy: -228.762 where: short stacking energy: -99.567 Base-Backbone interact. energy: -0.604 local terms energy: -101.220168 where: bonds (distance) C4'-P energy: -19.586 bonds (distance) P-C4' energy: -23.245 flat angles C4'-P-C4' energy: -12.802 flat angles P-C4'-P energy: -12.763 tors. eta vs tors. theta energy: -32.824 Dist. restrs. and SS energy: 1.255 (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: 9 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -349.027773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.027773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.618009 (E_RNA) where: Base-Base interactions energy: -236.943 where: short stacking energy: -101.805 Base-Backbone interact. energy: -0.496 local terms energy: -112.179265 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -18.712 flat angles C4'-P-C4' energy: -20.469 flat angles P-C4'-P energy: -15.116 tors. eta vs tors. theta energy: -32.881 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -417.770344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.770344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.841326 (E_RNA) where: Base-Base interactions energy: -285.073 where: short stacking energy: -133.660 Base-Backbone interact. energy: -0.239 local terms energy: -132.529362 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -27.211 flat angles P-C4'-P energy: -18.662 tors. eta vs tors. theta energy: -37.268 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -410.132384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.132384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.203746 (E_RNA) where: Base-Base interactions energy: -280.676 where: short stacking energy: -123.460 Base-Backbone interact. energy: -0.002 local terms energy: -129.525792 where: bonds (distance) C4'-P energy: -21.141 bonds (distance) P-C4' energy: -23.795 flat angles C4'-P-C4' energy: -27.968 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -36.671 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: 283 Temperature: 1.000000 Total energy: -403.883191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.883191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.135384 (E_RNA) where: Base-Base interactions energy: -279.347 where: short stacking energy: -131.049 Base-Backbone interact. energy: -0.283 local terms energy: -124.504740 where: bonds (distance) C4'-P energy: -20.319 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -25.312 flat angles P-C4'-P energy: -19.395 tors. eta vs tors. theta energy: -34.748 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: 8 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -389.619874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.619874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.276238 (E_RNA) where: Base-Base interactions energy: -268.017 where: short stacking energy: -118.598 Base-Backbone interact. energy: 0.034 local terms energy: -122.292536 where: bonds (distance) C4'-P energy: -22.680 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -18.938 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: -35.938 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -390.359543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.359543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.550867 (E_RNA) where: Base-Base interactions energy: -261.832 where: short stacking energy: -122.276 Base-Backbone interact. energy: -0.297 local terms energy: -128.421764 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -19.476 flat angles C4'-P-C4' energy: -26.712 flat angles P-C4'-P energy: -15.370 tors. eta vs tors. theta energy: -41.273 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: 5 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -381.856556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.856556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.362112 (E_RNA) where: Base-Base interactions energy: -265.419 where: short stacking energy: -113.228 Base-Backbone interact. energy: -0.890 local terms energy: -116.052750 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -20.600 flat angles C4'-P-C4' energy: -23.270 flat angles P-C4'-P energy: -15.763 tors. eta vs tors. theta energy: -34.168 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: 7, replica: 6 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -357.146725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.146725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.318253 (E_RNA) where: Base-Base interactions energy: -246.288 where: short stacking energy: -111.735 Base-Backbone interact. energy: -0.020 local terms energy: -111.010947 where: bonds (distance) C4'-P energy: -19.677 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -23.505 flat angles P-C4'-P energy: -15.601 tors. eta vs tors. theta energy: -26.771 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: 2 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -348.749271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.749271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.411681 (E_RNA) where: Base-Base interactions energy: -236.987 where: short stacking energy: -107.142 Base-Backbone interact. energy: -0.249 local terms energy: -112.176030 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -18.069 flat angles C4'-P-C4' energy: -18.237 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -30.603 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -344.678396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.678396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.899557 (E_RNA) where: Base-Base interactions energy: -240.634 where: short stacking energy: -111.551 Base-Backbone interact. energy: -0.199 local terms energy: -104.066687 where: bonds (distance) C4'-P energy: -17.894 bonds (distance) P-C4' energy: -21.052 flat angles C4'-P-C4' energy: -23.631 flat angles P-C4'-P energy: -11.137 tors. eta vs tors. theta energy: -30.353 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: 9 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -339.101023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.101023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.454419 (E_RNA) where: Base-Base interactions energy: -231.195 where: short stacking energy: -108.852 Base-Backbone interact. energy: -0.282 local terms energy: -107.976908 where: bonds (distance) C4'-P energy: -20.771 bonds (distance) P-C4' energy: -21.226 flat angles C4'-P-C4' energy: -18.450 flat angles P-C4'-P energy: -15.568 tors. eta vs tors. theta energy: -31.962 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: 3 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -422.245366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.245366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.284325 (E_RNA) where: Base-Base interactions energy: -284.950 where: short stacking energy: -128.022 Base-Backbone interact. energy: -0.585 local terms energy: -136.749855 where: bonds (distance) C4'-P energy: -26.356 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -26.296 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -40.022 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: 10 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -416.046688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.046688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.088170 (E_RNA) where: Base-Base interactions energy: -280.541 where: short stacking energy: -130.782 Base-Backbone interact. energy: -0.173 local terms energy: -135.374351 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -26.280 flat angles C4'-P-C4' energy: -27.309 flat angles P-C4'-P energy: -16.966 tors. eta vs tors. theta energy: -39.755 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: 7 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -393.307805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.307805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.467248 (E_RNA) where: Base-Base interactions energy: -265.961 where: short stacking energy: -126.997 Base-Backbone interact. energy: -0.197 local terms energy: -127.308320 where: bonds (distance) C4'-P energy: -21.537 bonds (distance) P-C4' energy: -19.166 flat angles C4'-P-C4' energy: -27.661 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -38.108 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -389.590249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.590249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.834305 (E_RNA) where: Base-Base interactions energy: -270.364 where: short stacking energy: -111.416 Base-Backbone interact. energy: -0.165 local terms energy: -119.304643 where: bonds (distance) C4'-P energy: -23.289 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -22.362 flat angles P-C4'-P energy: -14.843 tors. eta vs tors. theta energy: -30.192 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -389.932832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.932832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.173780 (E_RNA) where: Base-Base interactions energy: -271.418 where: short stacking energy: -114.771 Base-Backbone interact. energy: -1.034 local terms energy: -117.722742 where: bonds (distance) C4'-P energy: -15.431 bonds (distance) P-C4' energy: -22.087 flat angles C4'-P-C4' energy: -27.535 flat angles P-C4'-P energy: -13.550 tors. eta vs tors. theta energy: -39.121 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -359.617287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.617287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.208137 (E_RNA) where: Base-Base interactions energy: -255.411 where: short stacking energy: -113.137 Base-Backbone interact. energy: -0.885 local terms energy: -103.912718 where: bonds (distance) C4'-P energy: -19.458 bonds (distance) P-C4' energy: -20.801 flat angles C4'-P-C4' energy: -22.256 flat angles P-C4'-P energy: -7.959 tors. eta vs tors. theta energy: -33.438 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -338.830588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.830588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.111669 (E_RNA) where: Base-Base interactions energy: -231.192 where: short stacking energy: -89.057 Base-Backbone interact. energy: -0.435 local terms energy: -107.485004 where: bonds (distance) C4'-P energy: -18.833 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -25.518 flat angles P-C4'-P energy: -15.719 tors. eta vs tors. theta energy: -22.598 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: 8, replica: 6 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -359.161323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.161323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.631912 (E_RNA) where: Base-Base interactions energy: -244.328 where: short stacking energy: -100.993 Base-Backbone interact. energy: -0.089 local terms energy: -115.215097 where: bonds (distance) C4'-P energy: -19.602 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -10.284 tors. eta vs tors. theta energy: -32.052 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -330.448506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.448506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.430248 (E_RNA) where: Base-Base interactions energy: -240.093 where: short stacking energy: -102.781 Base-Backbone interact. energy: 0.477 local terms energy: -91.813385 where: bonds (distance) C4'-P energy: -9.151 bonds (distance) P-C4' energy: -18.902 flat angles C4'-P-C4' energy: -17.922 flat angles P-C4'-P energy: -14.633 tors. eta vs tors. theta energy: -31.206 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -331.737812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.737812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.069947 (E_RNA) where: Base-Base interactions energy: -230.406 where: short stacking energy: -102.857 Base-Backbone interact. energy: -0.386 local terms energy: -101.277857 where: bonds (distance) C4'-P energy: -21.756 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -23.765 flat angles P-C4'-P energy: -8.794 tors. eta vs tors. theta energy: -26.520 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: 3 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -421.253056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.253056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.469015 (E_RNA) where: Base-Base interactions energy: -284.469 where: short stacking energy: -134.048 Base-Backbone interact. energy: -0.253 local terms energy: -136.746859 where: bonds (distance) C4'-P energy: -22.178 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -27.858 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -37.960 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -415.561529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.561529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.783143 (E_RNA) where: Base-Base interactions energy: -282.378 where: short stacking energy: -126.110 Base-Backbone interact. energy: -0.254 local terms energy: -133.151061 where: bonds (distance) C4'-P energy: -20.833 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -25.231 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -40.286 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: 7 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -401.880088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.880088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.175590 (E_RNA) where: Base-Base interactions energy: -277.853 where: short stacking energy: -126.467 Base-Backbone interact. energy: -0.540 local terms energy: -123.782012 where: bonds (distance) C4'-P energy: -19.613 bonds (distance) P-C4' energy: -21.850 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -15.916 tors. eta vs tors. theta energy: -38.068 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: 8 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -396.330080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.330080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.550631 (E_RNA) where: Base-Base interactions energy: -265.124 where: short stacking energy: -120.978 Base-Backbone interact. energy: -0.276 local terms energy: -131.149962 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -25.207 flat angles C4'-P-C4' energy: -28.078 flat angles P-C4'-P energy: -15.676 tors. eta vs tors. theta energy: -37.883 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -381.465888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.465888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.817667 (E_RNA) where: Base-Base interactions energy: -259.315 where: short stacking energy: -122.054 Base-Backbone interact. energy: -0.069 local terms energy: -122.432775 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -19.328 flat angles C4'-P-C4' energy: -24.555 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -37.414 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: 6, replica: 5 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -368.134985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.134985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.257333 (E_RNA) where: Base-Base interactions energy: -250.141 where: short stacking energy: -103.712 Base-Backbone interact. energy: -0.621 local terms energy: -117.495099 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -17.419 flat angles C4'-P-C4' energy: -24.568 flat angles P-C4'-P energy: -16.417 tors. eta vs tors. theta energy: -33.229 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -372.115344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.115344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.321442 (E_RNA) where: Base-Base interactions energy: -248.905 where: short stacking energy: -111.537 Base-Backbone interact. energy: -0.325 local terms energy: -123.091389 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -21.067 flat angles C4'-P-C4' energy: -26.310 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -32.964 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -361.160529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.160529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.617213 (E_RNA) where: Base-Base interactions energy: -245.283 where: short stacking energy: -110.548 Base-Backbone interact. energy: 0.009 local terms energy: -116.343653 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -23.762 flat angles P-C4'-P energy: -4.004 tors. eta vs tors. theta energy: -35.257 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -333.777588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.777588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.232845 (E_RNA) where: Base-Base interactions energy: -225.366 where: short stacking energy: -93.334 Base-Backbone interact. energy: -1.053 local terms energy: -107.813454 where: bonds (distance) C4'-P energy: -23.231 bonds (distance) P-C4' energy: -20.215 flat angles C4'-P-C4' energy: -21.278 flat angles P-C4'-P energy: -18.328 tors. eta vs tors. theta energy: -24.762 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: 1 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -329.710848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.710848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.371592 (E_RNA) where: Base-Base interactions energy: -226.643 where: short stacking energy: -102.823 Base-Backbone interact. energy: -0.306 local terms energy: -103.423377 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -22.997 flat angles C4'-P-C4' energy: -14.081 flat angles P-C4'-P energy: -15.168 tors. eta vs tors. theta energy: -28.768 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -418.722233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.722233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.754407 (E_RNA) where: Base-Base interactions energy: -283.775 where: short stacking energy: -123.651 Base-Backbone interact. energy: -0.105 local terms energy: -134.874683 where: bonds (distance) C4'-P energy: -24.576 bonds (distance) P-C4' energy: -25.887 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -19.584 tors. eta vs tors. theta energy: -36.624 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: 3 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -412.505867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.505867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.721828 (E_RNA) where: Base-Base interactions energy: -282.549 where: short stacking energy: -132.640 Base-Backbone interact. energy: -0.059 local terms energy: -130.113669 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -22.397 flat angles C4'-P-C4' energy: -26.477 flat angles P-C4'-P energy: -15.179 tors. eta vs tors. theta energy: -41.469 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -410.454914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.454914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.602287 (E_RNA) where: Base-Base interactions energy: -276.958 where: short stacking energy: -122.503 Base-Backbone interact. energy: -0.857 local terms energy: -132.786787 where: bonds (distance) C4'-P energy: -26.266 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -24.561 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -38.017 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: 7 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -400.509675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.509675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.627449 (E_RNA) where: Base-Base interactions energy: -274.768 where: short stacking energy: -128.632 Base-Backbone interact. energy: -0.238 local terms energy: -125.621404 where: bonds (distance) C4'-P energy: -21.194 bonds (distance) P-C4' energy: -20.203 flat angles C4'-P-C4' energy: -22.227 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -39.596 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: 5 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -395.581842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.581842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.749484 (E_RNA) where: Base-Base interactions energy: -272.216 where: short stacking energy: -120.836 Base-Backbone interact. energy: -0.045 local terms energy: -123.488089 where: bonds (distance) C4'-P energy: -20.034 bonds (distance) P-C4' energy: -27.389 flat angles C4'-P-C4' energy: -22.133 flat angles P-C4'-P energy: -16.977 tors. eta vs tors. theta energy: -36.955 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -361.577834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.577834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.724399 (E_RNA) where: Base-Base interactions energy: -244.218 where: short stacking energy: -104.677 Base-Backbone interact. energy: -0.218 local terms energy: -117.288340 where: bonds (distance) C4'-P energy: -18.978 bonds (distance) P-C4' energy: -23.474 flat angles C4'-P-C4' energy: -24.749 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -31.774 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -352.681554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.681554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.902402 (E_RNA) where: Base-Base interactions energy: -248.599 where: short stacking energy: -104.404 Base-Backbone interact. energy: -0.519 local terms energy: -103.784461 where: bonds (distance) C4'-P energy: -20.204 bonds (distance) P-C4' energy: -23.861 flat angles C4'-P-C4' energy: -23.055 flat angles P-C4'-P energy: -9.411 tors. eta vs tors. theta energy: -27.253 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -344.378397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.378397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.718499 (E_RNA) where: Base-Base interactions energy: -234.545 where: short stacking energy: -102.431 Base-Backbone interact. energy: 0.170 local terms energy: -110.343783 where: bonds (distance) C4'-P energy: -17.422 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -25.680 flat angles P-C4'-P energy: -12.624 tors. eta vs tors. theta energy: -32.005 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: 1 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -343.285906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.285906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.788279 (E_RNA) where: Base-Base interactions energy: -227.064 where: short stacking energy: -110.002 Base-Backbone interact. energy: -0.505 local terms energy: -116.219310 where: bonds (distance) C4'-P energy: -15.563 bonds (distance) P-C4' energy: -20.455 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -17.285 tors. eta vs tors. theta energy: -34.309 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: 286 Temperature: 1.350000 Total energy: -336.535908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.535908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.016564 (E_RNA) where: Base-Base interactions energy: -229.423 where: short stacking energy: -106.626 Base-Backbone interact. energy: -0.604 local terms energy: -106.990124 where: bonds (distance) C4'-P energy: -17.448 bonds (distance) P-C4' energy: -15.883 flat angles C4'-P-C4' energy: -25.985 flat angles P-C4'-P energy: -14.495 tors. eta vs tors. theta energy: -33.180 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -408.385550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.385550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.551602 (E_RNA) where: Base-Base interactions energy: -282.575 where: short stacking energy: -125.191 Base-Backbone interact. energy: -0.524 local terms energy: -125.452087 where: bonds (distance) C4'-P energy: -14.528 bonds (distance) P-C4' energy: -26.280 flat angles C4'-P-C4' energy: -28.194 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -36.098 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: 287 Temperature: 0.950000 Total energy: -413.977815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.977815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.258027 (E_RNA) where: Base-Base interactions energy: -283.040 where: short stacking energy: -124.688 Base-Backbone interact. energy: -0.286 local terms energy: -130.932083 where: bonds (distance) C4'-P energy: -24.108 bonds (distance) P-C4' energy: -19.425 flat angles C4'-P-C4' energy: -27.674 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: -40.928 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -388.353850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.353850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.101931 (E_RNA) where: Base-Base interactions energy: -265.998 where: short stacking energy: -118.876 Base-Backbone interact. energy: -0.583 local terms energy: -122.521343 where: bonds (distance) C4'-P energy: -26.712 bonds (distance) P-C4' energy: -23.942 flat angles C4'-P-C4' energy: -21.406 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: -32.676 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: 4, replica: 5 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -392.450746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.450746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.784142 (E_RNA) where: Base-Base interactions energy: -278.775 where: short stacking energy: -123.667 Base-Backbone interact. energy: -0.087 local terms energy: -113.922509 where: bonds (distance) C4'-P energy: -16.763 bonds (distance) P-C4' energy: -22.407 flat angles C4'-P-C4' energy: -26.517 flat angles P-C4'-P energy: -10.383 tors. eta vs tors. theta energy: -37.853 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -383.667989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.667989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.878504 (E_RNA) where: Base-Base interactions energy: -260.249 where: short stacking energy: -111.915 Base-Backbone interact. energy: -0.425 local terms energy: -123.203699 where: bonds (distance) C4'-P energy: -19.690 bonds (distance) P-C4' energy: -23.671 flat angles C4'-P-C4' energy: -25.699 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -35.718 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -379.283989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.283989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.980850 (E_RNA) where: Base-Base interactions energy: -262.002 where: short stacking energy: -120.156 Base-Backbone interact. energy: -0.176 local terms energy: -117.803603 where: bonds (distance) C4'-P energy: -19.947 bonds (distance) P-C4' energy: -20.819 flat angles C4'-P-C4' energy: -20.612 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: -37.593 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: 7, replica: 4 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -370.888271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.888271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.213794 (E_RNA) where: Base-Base interactions energy: -251.930 where: short stacking energy: -116.479 Base-Backbone interact. energy: 0.024 local terms energy: -119.308273 where: bonds (distance) C4'-P energy: -22.825 bonds (distance) P-C4' energy: -22.238 flat angles C4'-P-C4' energy: -25.039 flat angles P-C4'-P energy: -14.924 tors. eta vs tors. theta energy: -34.282 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -330.038740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.038740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.086233 (E_RNA) where: Base-Base interactions energy: -240.626 where: short stacking energy: -105.515 Base-Backbone interact. energy: -0.323 local terms energy: -89.137665 where: bonds (distance) C4'-P energy: -19.967 bonds (distance) P-C4' energy: -15.673 flat angles C4'-P-C4' energy: -17.938 flat angles P-C4'-P energy: -11.420 tors. eta vs tors. theta energy: -24.140 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: 9, replica: 2 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -341.325543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.325543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.509125 (E_RNA) where: Base-Base interactions energy: -248.917 where: short stacking energy: -111.017 Base-Backbone interact. energy: -0.356 local terms energy: -92.236256 where: bonds (distance) C4'-P energy: -16.119 bonds (distance) P-C4' energy: -5.134 flat angles C4'-P-C4' energy: -20.733 flat angles P-C4'-P energy: -15.708 tors. eta vs tors. theta energy: -34.542 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -344.593411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.593411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.787709 (E_RNA) where: Base-Base interactions energy: -249.147 where: short stacking energy: -110.329 Base-Backbone interact. energy: 0.152 local terms energy: -95.792679 where: bonds (distance) C4'-P energy: -7.864 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -24.310 flat angles P-C4'-P energy: -16.460 tors. eta vs tors. theta energy: -27.440 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -418.252578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.252578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.466235 (E_RNA) where: Base-Base interactions energy: -288.606 where: short stacking energy: -127.879 Base-Backbone interact. energy: -0.455 local terms energy: -129.405445 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -26.888 flat angles C4'-P-C4' energy: -24.641 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -35.280 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -412.553374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.553374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.829005 (E_RNA) where: Base-Base interactions energy: -291.829 where: short stacking energy: -132.357 Base-Backbone interact. energy: -0.586 local terms energy: -120.414387 where: bonds (distance) C4'-P energy: -21.732 bonds (distance) P-C4' energy: -14.562 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -17.577 tors. eta vs tors. theta energy: -38.981 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: 8 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -391.111857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.111857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.155181 (E_RNA) where: Base-Base interactions energy: -265.722 where: short stacking energy: -121.067 Base-Backbone interact. energy: -0.036 local terms energy: -125.396774 where: bonds (distance) C4'-P energy: -18.957 bonds (distance) P-C4' energy: -28.059 flat angles C4'-P-C4' energy: -24.185 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -34.217 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: 5 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -393.118121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.118121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.137467 (E_RNA) where: Base-Base interactions energy: -269.032 where: short stacking energy: -125.237 Base-Backbone interact. energy: 0.020 local terms energy: -124.125677 where: bonds (distance) C4'-P energy: -17.432 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -24.732 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: -36.191 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: 9 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -391.488576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.488576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.652083 (E_RNA) where: Base-Base interactions energy: -276.242 where: short stacking energy: -126.642 Base-Backbone interact. energy: 0.929 local terms energy: -116.338557 where: bonds (distance) C4'-P energy: -19.878 bonds (distance) P-C4' energy: -17.679 flat angles C4'-P-C4' energy: -25.072 flat angles P-C4'-P energy: -15.758 tors. eta vs tors. theta energy: -37.951 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -393.693026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.693026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.149599 (E_RNA) where: Base-Base interactions energy: -267.402 where: short stacking energy: -118.603 Base-Backbone interact. energy: -0.305 local terms energy: -126.443010 where: bonds (distance) C4'-P energy: -21.455 bonds (distance) P-C4' energy: -21.712 flat angles C4'-P-C4' energy: -23.307 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -39.423 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -354.520250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.520250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.792904 (E_RNA) where: Base-Base interactions energy: -243.279 where: short stacking energy: -106.582 Base-Backbone interact. energy: -0.100 local terms energy: -111.413603 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -17.309 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -11.339 tors. eta vs tors. theta energy: -28.267 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -362.937864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.937864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.071514 (E_RNA) where: Base-Base interactions energy: -239.957 where: short stacking energy: -100.799 Base-Backbone interact. energy: -0.006 local terms energy: -123.108361 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -23.861 flat angles P-C4'-P energy: -16.325 tors. eta vs tors. theta energy: -32.276 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: 288 Temperature: 1.300000 Total energy: -364.593183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.593183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.853332 (E_RNA) where: Base-Base interactions energy: -262.525 where: short stacking energy: -116.100 Base-Backbone interact. energy: -0.029 local terms energy: -102.298901 where: bonds (distance) C4'-P energy: -13.105 bonds (distance) P-C4' energy: -16.987 flat angles C4'-P-C4' energy: -22.812 flat angles P-C4'-P energy: -14.923 tors. eta vs tors. theta energy: -34.472 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: 288 Temperature: 1.350000 Total energy: -312.124919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.124919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.296657 (E_RNA) where: Base-Base interactions energy: -219.179 where: short stacking energy: -85.706 Base-Backbone interact. energy: 0.052 local terms energy: -93.169697 where: bonds (distance) C4'-P energy: -16.859 bonds (distance) P-C4' energy: -19.974 flat angles C4'-P-C4' energy: -14.162 flat angles P-C4'-P energy: -11.531 tors. eta vs tors. theta energy: -30.644 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: 3 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -417.812942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.812942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.040846 (E_RNA) where: Base-Base interactions energy: -279.582 where: short stacking energy: -123.291 Base-Backbone interact. energy: -0.408 local terms energy: -138.051414 where: bonds (distance) C4'-P energy: -22.432 bonds (distance) P-C4' energy: -28.939 flat angles C4'-P-C4' energy: -27.947 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -37.460 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -405.974501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.974501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.025725 (E_RNA) where: Base-Base interactions energy: -280.495 where: short stacking energy: -123.795 Base-Backbone interact. energy: -0.262 local terms energy: -125.268303 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -22.844 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: -36.720 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: 289 Temperature: 1.000000 Total energy: -387.272143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.272143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.443451 (E_RNA) where: Base-Base interactions energy: -266.867 where: short stacking energy: -120.040 Base-Backbone interact. energy: -0.356 local terms energy: -120.220581 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -22.934 flat angles C4'-P-C4' energy: -20.267 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -34.673 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -391.450549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.450549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.541145 (E_RNA) where: Base-Base interactions energy: -271.159 where: short stacking energy: -120.517 Base-Backbone interact. energy: -0.293 local terms energy: -120.089113 where: bonds (distance) C4'-P energy: -15.135 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -21.161 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -37.163 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: 9 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -380.305851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.305851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.409655 (E_RNA) where: Base-Base interactions energy: -257.306 where: short stacking energy: -117.798 Base-Backbone interact. energy: -0.101 local terms energy: -123.003373 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -25.666 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -31.683 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -368.663084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.663084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.817084 (E_RNA) where: Base-Base interactions energy: -256.832 where: short stacking energy: -117.181 Base-Backbone interact. energy: -0.184 local terms energy: -111.801157 where: bonds (distance) C4'-P energy: -16.980 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -22.780 flat angles P-C4'-P energy: -17.826 tors. eta vs tors. theta energy: -30.587 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -360.016044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.016044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.373622 (E_RNA) where: Base-Base interactions energy: -250.825 where: short stacking energy: -118.469 Base-Backbone interact. energy: -0.026 local terms energy: -109.522792 where: bonds (distance) C4'-P energy: -16.347 bonds (distance) P-C4' energy: -12.603 flat angles C4'-P-C4' energy: -26.434 flat angles P-C4'-P energy: -18.386 tors. eta vs tors. theta energy: -35.753 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -350.633431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.633431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.847325 (E_RNA) where: Base-Base interactions energy: -251.424 where: short stacking energy: -117.133 Base-Backbone interact. energy: -1.123 local terms energy: -98.300399 where: bonds (distance) C4'-P energy: -14.383 bonds (distance) P-C4' energy: -15.058 flat angles C4'-P-C4' energy: -22.076 flat angles P-C4'-P energy: -14.690 tors. eta vs tors. theta energy: -32.094 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -337.971296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.971296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.064735 (E_RNA) where: Base-Base interactions energy: -230.418 where: short stacking energy: -101.105 Base-Backbone interact. energy: -0.074 local terms energy: -107.571964 where: bonds (distance) C4'-P energy: -22.369 bonds (distance) P-C4' energy: -17.922 flat angles C4'-P-C4' energy: -20.341 flat angles P-C4'-P energy: -15.350 tors. eta vs tors. theta energy: -31.590 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: 2 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -355.640474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.640474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.188060 (E_RNA) where: Base-Base interactions energy: -241.114 where: short stacking energy: -110.001 Base-Backbone interact. energy: -1.002 local terms energy: -114.072767 where: bonds (distance) C4'-P energy: -21.111 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -22.803 flat angles P-C4'-P energy: -13.190 tors. eta vs tors. theta energy: -32.050 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -423.771362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.771362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.988247 (E_RNA) where: Base-Base interactions energy: -286.150 where: short stacking energy: -127.835 Base-Backbone interact. energy: -0.049 local terms energy: -137.789760 where: bonds (distance) C4'-P energy: -28.471 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -25.830 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -39.650 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -423.344645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.344645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.764445 (E_RNA) where: Base-Base interactions energy: -287.366 where: short stacking energy: -125.765 Base-Backbone interact. energy: -1.054 local terms energy: -135.343888 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -22.134 flat angles C4'-P-C4' energy: -28.159 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -39.298 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -405.333456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.333456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.505326 (E_RNA) where: Base-Base interactions energy: -281.457 where: short stacking energy: -131.553 Base-Backbone interact. energy: -0.546 local terms energy: -123.501988 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -22.642 flat angles C4'-P-C4' energy: -22.356 flat angles P-C4'-P energy: -18.743 tors. eta vs tors. theta energy: -38.508 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: 290 Temperature: 1.050000 Total energy: -390.936994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.936994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.429760 (E_RNA) where: Base-Base interactions energy: -273.248 where: short stacking energy: -121.936 Base-Backbone interact. energy: 0.311 local terms energy: -118.492729 where: bonds (distance) C4'-P energy: -17.446 bonds (distance) P-C4' energy: -23.119 flat angles C4'-P-C4' energy: -26.337 flat angles P-C4'-P energy: -16.215 tors. eta vs tors. theta energy: -35.376 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -381.300542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.300542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.498821 (E_RNA) where: Base-Base interactions energy: -254.920 where: short stacking energy: -114.088 Base-Backbone interact. energy: -0.245 local terms energy: -126.333521 where: bonds (distance) C4'-P energy: -23.806 bonds (distance) P-C4' energy: -19.996 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -33.869 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -359.468593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.468593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.891175 (E_RNA) where: Base-Base interactions energy: -243.550 where: short stacking energy: -105.742 Base-Backbone interact. energy: -0.991 local terms energy: -115.350147 where: bonds (distance) C4'-P energy: -18.939 bonds (distance) P-C4' energy: -24.022 flat angles C4'-P-C4' energy: -22.808 flat angles P-C4'-P energy: -16.713 tors. eta vs tors. theta energy: -32.869 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: 290 Temperature: 1.200000 Total energy: -376.581520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.581520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.605473 (E_RNA) where: Base-Base interactions energy: -248.314 where: short stacking energy: -105.467 Base-Backbone interact. energy: -0.403 local terms energy: -127.888624 where: bonds (distance) C4'-P energy: -19.938 bonds (distance) P-C4' energy: -26.195 flat angles C4'-P-C4' energy: -24.495 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -34.620 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: 1 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -360.642172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.642172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.789146 (E_RNA) where: Base-Base interactions energy: -256.366 where: short stacking energy: -108.094 Base-Backbone interact. energy: 0.694 local terms energy: -105.117200 where: bonds (distance) C4'-P energy: -5.607 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -21.099 flat angles P-C4'-P energy: -17.448 tors. eta vs tors. theta energy: -34.988 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -350.908107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.908107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.016075 (E_RNA) where: Base-Base interactions energy: -245.458 where: short stacking energy: -105.961 Base-Backbone interact. energy: -0.131 local terms energy: -105.427387 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -18.393 flat angles C4'-P-C4' energy: -21.899 flat angles P-C4'-P energy: -16.617 tors. eta vs tors. theta energy: -25.380 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: 4 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -330.601487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.601487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.057499 (E_RNA) where: Base-Base interactions energy: -225.661 where: short stacking energy: -102.666 Base-Backbone interact. energy: -0.154 local terms energy: -105.242270 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -17.424 flat angles C4'-P-C4' energy: -25.098 flat angles P-C4'-P energy: -16.482 tors. eta vs tors. theta energy: -25.196 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: 10 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -417.028708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.028708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.057672 (E_RNA) where: Base-Base interactions energy: -280.846 where: short stacking energy: -123.069 Base-Backbone interact. energy: -0.395 local terms energy: -135.817385 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -24.342 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -40.502 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: 5 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -407.910859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.910859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.315990 (E_RNA) where: Base-Base interactions energy: -279.150 where: short stacking energy: -123.932 Base-Backbone interact. energy: -0.440 local terms energy: -128.726207 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -12.500 tors. eta vs tors. theta energy: -37.233 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -400.440565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.440565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.529035 (E_RNA) where: Base-Base interactions energy: -266.334 where: short stacking energy: -121.080 Base-Backbone interact. energy: -0.052 local terms energy: -134.143340 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -25.982 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -37.465 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: 9 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -390.118517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.118517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.319113 (E_RNA) where: Base-Base interactions energy: -274.989 where: short stacking energy: -128.367 Base-Backbone interact. energy: -0.134 local terms energy: -115.196881 where: bonds (distance) C4'-P energy: -16.038 bonds (distance) P-C4' energy: -22.309 flat angles C4'-P-C4' energy: -22.985 flat angles P-C4'-P energy: -18.570 tors. eta vs tors. theta energy: -35.295 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: 8 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -378.178812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.178812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.917659 (E_RNA) where: Base-Base interactions energy: -260.512 where: short stacking energy: -123.094 Base-Backbone interact. energy: -0.923 local terms energy: -117.482498 where: bonds (distance) C4'-P energy: -21.611 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -26.223 flat angles P-C4'-P energy: -13.059 tors. eta vs tors. theta energy: -33.054 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -380.196974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.196974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.649585 (E_RNA) where: Base-Base interactions energy: -265.489 where: short stacking energy: -113.074 Base-Backbone interact. energy: -0.436 local terms energy: -114.723933 where: bonds (distance) C4'-P energy: -14.591 bonds (distance) P-C4' energy: -17.066 flat angles C4'-P-C4' energy: -26.086 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -37.031 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -365.818979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.818979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.904912 (E_RNA) where: Base-Base interactions energy: -251.765 where: short stacking energy: -102.256 Base-Backbone interact. energy: -0.966 local terms energy: -113.174420 where: bonds (distance) C4'-P energy: -20.381 bonds (distance) P-C4' energy: -23.596 flat angles C4'-P-C4' energy: -26.340 flat angles P-C4'-P energy: -13.688 tors. eta vs tors. theta energy: -29.169 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: 2 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -355.053168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.053168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.209967 (E_RNA) where: Base-Base interactions energy: -237.607 where: short stacking energy: -104.025 Base-Backbone interact. energy: -1.247 local terms energy: -116.355974 where: bonds (distance) C4'-P energy: -21.573 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -25.116 flat angles P-C4'-P energy: -14.332 tors. eta vs tors. theta energy: -30.355 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -341.042226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.042226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.276476 (E_RNA) where: Base-Base interactions energy: -236.690 where: short stacking energy: -103.370 Base-Backbone interact. energy: -0.109 local terms energy: -104.476936 where: bonds (distance) C4'-P energy: -20.733 bonds (distance) P-C4' energy: -17.120 flat angles C4'-P-C4' energy: -22.613 flat angles P-C4'-P energy: -12.303 tors. eta vs tors. theta energy: -31.707 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: 10, replica: 4 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -355.246119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.246119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.373809 (E_RNA) where: Base-Base interactions energy: -251.655 where: short stacking energy: -103.501 Base-Backbone interact. energy: -0.277 local terms energy: -103.442162 where: bonds (distance) C4'-P energy: -19.193 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -19.990 flat angles P-C4'-P energy: -11.779 tors. eta vs tors. theta energy: -29.147 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: 1, replica: 5 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -418.117857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.117857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.205740 (E_RNA) where: Base-Base interactions energy: -283.259 where: short stacking energy: -128.084 Base-Backbone interact. energy: -0.375 local terms energy: -134.571649 where: bonds (distance) C4'-P energy: -23.533 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -26.971 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: -40.682 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: 10 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -418.407517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.407517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.730625 (E_RNA) where: Base-Base interactions energy: -287.378 where: short stacking energy: -129.055 Base-Backbone interact. energy: -0.002 local terms energy: -131.350660 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -25.992 flat angles C4'-P-C4' energy: -24.860 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -34.553 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: 3 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -400.061850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.061850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.267976 (E_RNA) where: Base-Base interactions energy: -275.442 where: short stacking energy: -122.354 Base-Backbone interact. energy: 1.379 local terms energy: -126.204650 where: bonds (distance) C4'-P energy: -20.079 bonds (distance) P-C4' energy: -22.699 flat angles C4'-P-C4' energy: -26.637 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -36.025 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -391.597918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.597918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.863739 (E_RNA) where: Base-Base interactions energy: -272.351 where: short stacking energy: -114.925 Base-Backbone interact. energy: -0.014 local terms energy: -119.498691 where: bonds (distance) C4'-P energy: -20.837 bonds (distance) P-C4' energy: -21.811 flat angles C4'-P-C4' energy: -26.185 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -31.282 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -378.232844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.232844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.797544 (E_RNA) where: Base-Base interactions energy: -247.134 where: short stacking energy: -119.350 Base-Backbone interact. energy: -0.114 local terms energy: -131.549514 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -25.671 flat angles C4'-P-C4' energy: -24.057 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -34.758 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: 8 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -387.742740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.742740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.071578 (E_RNA) where: Base-Base interactions energy: -278.336 where: short stacking energy: -121.035 Base-Backbone interact. energy: -0.360 local terms energy: -109.375800 where: bonds (distance) C4'-P energy: -21.180 bonds (distance) P-C4' energy: -20.561 flat angles C4'-P-C4' energy: -25.403 flat angles P-C4'-P energy: -13.200 tors. eta vs tors. theta energy: -29.033 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: 7 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -351.398210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.398210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.101515 (E_RNA) where: Base-Base interactions energy: -242.722 where: short stacking energy: -104.191 Base-Backbone interact. energy: 0.780 local terms energy: -110.159841 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -20.171 flat angles C4'-P-C4' energy: -23.682 flat angles P-C4'-P energy: -14.365 tors. eta vs tors. theta energy: -31.176 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -344.522870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.522870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.931180 (E_RNA) where: Base-Base interactions energy: -244.446 where: short stacking energy: -99.310 Base-Backbone interact. energy: -0.833 local terms energy: -99.652072 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -19.177 flat angles C4'-P-C4' energy: -20.434 flat angles P-C4'-P energy: -14.193 tors. eta vs tors. theta energy: -25.516 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -337.500321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.500321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.494303 (E_RNA) where: Base-Base interactions energy: -240.321 where: short stacking energy: -99.610 Base-Backbone interact. energy: 0.065 local terms energy: -98.237544 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -14.147 flat angles C4'-P-C4' energy: -25.264 flat angles P-C4'-P energy: -13.450 tors. eta vs tors. theta energy: -23.227 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -339.702138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.702138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.114629 (E_RNA) where: Base-Base interactions energy: -242.724 where: short stacking energy: -101.875 Base-Backbone interact. energy: -0.346 local terms energy: -97.044060 where: bonds (distance) C4'-P energy: -14.660 bonds (distance) P-C4' energy: -19.708 flat angles C4'-P-C4' energy: -19.975 flat angles P-C4'-P energy: -12.844 tors. eta vs tors. theta energy: -29.857 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: 5 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -414.555860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.555860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.938390 (E_RNA) where: Base-Base interactions energy: -286.597 where: short stacking energy: -131.655 Base-Backbone interact. energy: -0.212 local terms energy: -128.129082 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -25.115 flat angles C4'-P-C4' energy: -26.843 flat angles P-C4'-P energy: -15.952 tors. eta vs tors. theta energy: -38.571 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -402.595100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.595100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.658181 (E_RNA) where: Base-Base interactions energy: -274.066 where: short stacking energy: -113.725 Base-Backbone interact. energy: -0.391 local terms energy: -128.201313 where: bonds (distance) C4'-P energy: -20.907 bonds (distance) P-C4' energy: -25.186 flat angles C4'-P-C4' energy: -26.997 flat angles P-C4'-P energy: -18.887 tors. eta vs tors. theta energy: -36.224 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: 10 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -418.144689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.144689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.380436 (E_RNA) where: Base-Base interactions energy: -290.023 where: short stacking energy: -130.712 Base-Backbone interact. energy: -0.413 local terms energy: -127.944648 where: bonds (distance) C4'-P energy: -22.527 bonds (distance) P-C4' energy: -17.483 flat angles C4'-P-C4' energy: -28.118 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -40.515 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: 293 Temperature: 1.050000 Total energy: -381.695494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.695494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.957037 (E_RNA) where: Base-Base interactions energy: -267.098 where: short stacking energy: -114.870 Base-Backbone interact. energy: -0.118 local terms energy: -114.741229 where: bonds (distance) C4'-P energy: -17.463 bonds (distance) P-C4' energy: -25.651 flat angles C4'-P-C4' energy: -23.036 flat angles P-C4'-P energy: -13.620 tors. eta vs tors. theta energy: -34.971 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -371.999686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.999686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.165161 (E_RNA) where: Base-Base interactions energy: -254.887 where: short stacking energy: -102.726 Base-Backbone interact. energy: -0.415 local terms energy: -116.862602 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -19.882 flat angles C4'-P-C4' energy: -24.719 flat angles P-C4'-P energy: -18.264 tors. eta vs tors. theta energy: -28.499 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: 293 Temperature: 1.150000 Total energy: -372.188576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.188576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.216534 (E_RNA) where: Base-Base interactions energy: -261.202 where: short stacking energy: -108.631 Base-Backbone interact. energy: -0.006 local terms energy: -111.008828 where: bonds (distance) C4'-P energy: -17.161 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -21.495 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -32.306 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: 8 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -360.689812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.689812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.210713 (E_RNA) where: Base-Base interactions energy: -249.486 where: short stacking energy: -105.239 Base-Backbone interact. energy: -0.045 local terms energy: -111.679838 where: bonds (distance) C4'-P energy: -20.452 bonds (distance) P-C4' energy: -19.821 flat angles C4'-P-C4' energy: -18.041 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -32.909 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -352.503547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.503547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.101031 (E_RNA) where: Base-Base interactions energy: -241.957 where: short stacking energy: -110.983 Base-Backbone interact. energy: -0.518 local terms energy: -110.626163 where: bonds (distance) C4'-P energy: -13.219 bonds (distance) P-C4' energy: -21.976 flat angles C4'-P-C4' energy: -26.907 flat angles P-C4'-P energy: -12.825 tors. eta vs tors. theta energy: -35.700 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -341.730055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.730055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.747303 (E_RNA) where: Base-Base interactions energy: -239.738 where: short stacking energy: -102.471 Base-Backbone interact. energy: -1.118 local terms energy: -100.892084 where: bonds (distance) C4'-P energy: -12.055 bonds (distance) P-C4' energy: -19.462 flat angles C4'-P-C4' energy: -21.161 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -27.499 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: 293 Temperature: 1.350000 Total energy: -336.516384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.516384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.754283 (E_RNA) where: Base-Base interactions energy: -227.976 where: short stacking energy: -105.449 Base-Backbone interact. energy: -0.009 local terms energy: -108.768954 where: bonds (distance) C4'-P energy: -20.084 bonds (distance) P-C4' energy: -18.844 flat angles C4'-P-C4' energy: -25.682 flat angles P-C4'-P energy: -14.385 tors. eta vs tors. theta energy: -29.774 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -413.234128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.234128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.321768 (E_RNA) where: Base-Base interactions energy: -280.417 where: short stacking energy: -123.330 Base-Backbone interact. energy: -0.532 local terms energy: -132.372545 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -27.109 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -37.924 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: 3 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -406.920066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.920066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.106221 (E_RNA) where: Base-Base interactions energy: -280.958 where: short stacking energy: -128.734 Base-Backbone interact. energy: -0.592 local terms energy: -125.556142 where: bonds (distance) C4'-P energy: -22.199 bonds (distance) P-C4' energy: -24.432 flat angles C4'-P-C4' energy: -26.348 flat angles P-C4'-P energy: -15.979 tors. eta vs tors. theta energy: -36.597 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -397.549714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.549714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.688453 (E_RNA) where: Base-Base interactions energy: -272.053 where: short stacking energy: -125.572 Base-Backbone interact. energy: -0.306 local terms energy: -125.329237 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -20.939 flat angles C4'-P-C4' energy: -24.495 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -37.808 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -395.573655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.573655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.830183 (E_RNA) where: Base-Base interactions energy: -278.757 where: short stacking energy: -123.532 Base-Backbone interact. energy: -0.094 local terms energy: -116.979232 where: bonds (distance) C4'-P energy: -22.767 bonds (distance) P-C4' energy: -20.234 flat angles C4'-P-C4' energy: -21.175 flat angles P-C4'-P energy: -17.199 tors. eta vs tors. theta energy: -35.604 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: 7 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -384.666202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.666202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.837387 (E_RNA) where: Base-Base interactions energy: -269.538 where: short stacking energy: -121.152 Base-Backbone interact. energy: -0.064 local terms energy: -115.235767 where: bonds (distance) C4'-P energy: -19.074 bonds (distance) P-C4' energy: -18.379 flat angles C4'-P-C4' energy: -25.588 flat angles P-C4'-P energy: -16.421 tors. eta vs tors. theta energy: -35.774 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: 6 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -355.822546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.822546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.000848 (E_RNA) where: Base-Base interactions energy: -250.218 where: short stacking energy: -106.442 Base-Backbone interact. energy: -0.960 local terms energy: -104.823270 where: bonds (distance) C4'-P energy: -13.799 bonds (distance) P-C4' energy: -25.048 flat angles C4'-P-C4' energy: -24.096 flat angles P-C4'-P energy: -15.558 tors. eta vs tors. theta energy: -26.323 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: 294 Temperature: 1.200000 Total energy: -367.856485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.856485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.402151 (E_RNA) where: Base-Base interactions energy: -249.578 where: short stacking energy: -107.766 Base-Backbone interact. energy: -0.060 local terms energy: -118.764265 where: bonds (distance) C4'-P energy: -23.273 bonds (distance) P-C4' energy: -19.413 flat angles C4'-P-C4' energy: -26.325 flat angles P-C4'-P energy: -17.544 tors. eta vs tors. theta energy: -32.209 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -362.345627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.345627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.860241 (E_RNA) where: Base-Base interactions energy: -246.267 where: short stacking energy: -117.671 Base-Backbone interact. energy: -0.001 local terms energy: -116.592335 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -20.069 flat angles C4'-P-C4' energy: -23.649 flat angles P-C4'-P energy: -14.218 tors. eta vs tors. theta energy: -33.899 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -345.613504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.613504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.019004 (E_RNA) where: Base-Base interactions energy: -235.397 where: short stacking energy: -103.248 Base-Backbone interact. energy: -1.051 local terms energy: -109.570333 where: bonds (distance) C4'-P energy: -13.883 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -26.749 flat angles P-C4'-P energy: -15.073 tors. eta vs tors. theta energy: -29.116 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -350.565127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.565127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.029785 (E_RNA) where: Base-Base interactions energy: -255.139 where: short stacking energy: -111.282 Base-Backbone interact. energy: -0.186 local terms energy: -95.704289 where: bonds (distance) C4'-P energy: -16.971 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -18.261 flat angles P-C4'-P energy: -5.382 tors. eta vs tors. theta energy: -30.899 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -420.914060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.914060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.914060 (E_RNA) where: Base-Base interactions energy: -287.004 where: short stacking energy: -128.925 Base-Backbone interact. energy: -1.309 local terms energy: -132.601488 where: bonds (distance) C4'-P energy: -25.334 bonds (distance) P-C4' energy: -20.803 flat angles C4'-P-C4' energy: -25.954 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -39.166 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: 3 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -410.561333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.561333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.590176 (E_RNA) where: Base-Base interactions energy: -279.133 where: short stacking energy: -131.411 Base-Backbone interact. energy: -0.575 local terms energy: -130.882825 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -25.722 flat angles P-C4'-P energy: -17.464 tors. eta vs tors. theta energy: -38.315 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -397.802400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.802400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.961011 (E_RNA) where: Base-Base interactions energy: -267.985 where: short stacking energy: -118.303 Base-Backbone interact. energy: -0.709 local terms energy: -129.267263 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -21.906 flat angles C4'-P-C4' energy: -26.428 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -37.269 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -383.228035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.228035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.876887 (E_RNA) where: Base-Base interactions energy: -266.976 where: short stacking energy: -113.294 Base-Backbone interact. energy: -0.003 local terms energy: -116.897996 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -16.522 flat angles C4'-P-C4' energy: -26.657 flat angles P-C4'-P energy: -18.993 tors. eta vs tors. theta energy: -33.149 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -375.109419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.109419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.382315 (E_RNA) where: Base-Base interactions energy: -254.389 where: short stacking energy: -115.317 Base-Backbone interact. energy: -0.459 local terms energy: -120.534479 where: bonds (distance) C4'-P energy: -18.022 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -25.210 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -29.906 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -380.434743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.434743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.547605 (E_RNA) where: Base-Base interactions energy: -262.030 where: short stacking energy: -117.911 Base-Backbone interact. energy: -0.034 local terms energy: -118.483901 where: bonds (distance) C4'-P energy: -19.028 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -23.257 flat angles P-C4'-P energy: -15.710 tors. eta vs tors. theta energy: -35.532 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -357.169961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.169961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.301029 (E_RNA) where: Base-Base interactions energy: -242.199 where: short stacking energy: -97.798 Base-Backbone interact. energy: -0.122 local terms energy: -114.979896 where: bonds (distance) C4'-P energy: -20.630 bonds (distance) P-C4' energy: -18.319 flat angles C4'-P-C4' energy: -26.603 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -31.209 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: 1 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -359.729666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.729666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.836179 (E_RNA) where: Base-Base interactions energy: -257.728 where: short stacking energy: -112.047 Base-Backbone interact. energy: -0.986 local terms energy: -101.121688 where: bonds (distance) C4'-P energy: -19.866 bonds (distance) P-C4' energy: -14.811 flat angles C4'-P-C4' energy: -24.834 flat angles P-C4'-P energy: -13.488 tors. eta vs tors. theta energy: -28.123 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: 295 Temperature: 1.300000 Total energy: -343.592083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.592083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.873911 (E_RNA) where: Base-Base interactions energy: -231.726 where: short stacking energy: -108.173 Base-Backbone interact. energy: -0.606 local terms energy: -112.542182 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -23.141 flat angles C4'-P-C4' energy: -26.212 flat angles P-C4'-P energy: -13.251 tors. eta vs tors. theta energy: -27.731 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -322.616595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.616595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.460253 (E_RNA) where: Base-Base interactions energy: -224.893 where: short stacking energy: -95.271 Base-Backbone interact. energy: -0.781 local terms energy: -97.786079 where: bonds (distance) C4'-P energy: -19.259 bonds (distance) P-C4' energy: -21.701 flat angles C4'-P-C4' energy: -22.337 flat angles P-C4'-P energy: -9.391 tors. eta vs tors. theta energy: -25.098 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -425.681022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.681022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.900122 (E_RNA) where: Base-Base interactions energy: -288.129 where: short stacking energy: -127.137 Base-Backbone interact. energy: -0.287 local terms energy: -137.483878 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -27.544 flat angles C4'-P-C4' energy: -24.785 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: -38.705 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -407.741628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.741628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.829447 (E_RNA) where: Base-Base interactions energy: -271.873 where: short stacking energy: -127.124 Base-Backbone interact. energy: -0.565 local terms energy: -135.391197 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -25.286 flat angles C4'-P-C4' energy: -26.221 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -37.921 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -402.109877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.109877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.229873 (E_RNA) where: Base-Base interactions energy: -268.897 where: short stacking energy: -119.629 Base-Backbone interact. energy: 1.499 local terms energy: -134.831139 where: bonds (distance) C4'-P energy: -26.596 bonds (distance) P-C4' energy: -22.230 flat angles C4'-P-C4' energy: -29.036 flat angles P-C4'-P energy: -20.259 tors. eta vs tors. theta energy: -36.711 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -388.498173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.498173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.798625 (E_RNA) where: Base-Base interactions energy: -266.088 where: short stacking energy: -115.505 Base-Backbone interact. energy: 0.226 local terms energy: -122.935853 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -19.738 flat angles C4'-P-C4' energy: -26.751 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -33.345 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -386.206568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.206568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.541020 (E_RNA) where: Base-Base interactions energy: -256.106 where: short stacking energy: -119.492 Base-Backbone interact. energy: -0.821 local terms energy: -129.614514 where: bonds (distance) C4'-P energy: -21.084 bonds (distance) P-C4' energy: -24.892 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -36.449 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: 296 Temperature: 1.150000 Total energy: -370.082532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.082532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.193435 (E_RNA) where: Base-Base interactions energy: -265.703 where: short stacking energy: -110.309 Base-Backbone interact. energy: -0.241 local terms energy: -104.249393 where: bonds (distance) C4'-P energy: -14.055 bonds (distance) P-C4' energy: -25.653 flat angles C4'-P-C4' energy: -23.850 flat angles P-C4'-P energy: -13.491 tors. eta vs tors. theta energy: -27.201 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: 1 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -364.722321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.722321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.029093 (E_RNA) where: Base-Base interactions energy: -250.280 where: short stacking energy: -106.916 Base-Backbone interact. energy: -0.030 local terms energy: -114.718976 where: bonds (distance) C4'-P energy: -18.939 bonds (distance) P-C4' energy: -18.661 flat angles C4'-P-C4' energy: -23.702 flat angles P-C4'-P energy: -18.579 tors. eta vs tors. theta energy: -34.838 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -350.014198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.014198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.224754 (E_RNA) where: Base-Base interactions energy: -242.316 where: short stacking energy: -107.367 Base-Backbone interact. energy: -0.152 local terms energy: -107.756839 where: bonds (distance) C4'-P energy: -16.684 bonds (distance) P-C4' energy: -20.381 flat angles C4'-P-C4' energy: -25.758 flat angles P-C4'-P energy: -13.756 tors. eta vs tors. theta energy: -31.178 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: 2 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -334.215475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.215475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.436967 (E_RNA) where: Base-Base interactions energy: -226.160 where: short stacking energy: -93.751 Base-Backbone interact. energy: -0.294 local terms energy: -107.983187 where: bonds (distance) C4'-P energy: -19.127 bonds (distance) P-C4' energy: -22.718 flat angles C4'-P-C4' energy: -26.041 flat angles P-C4'-P energy: -15.741 tors. eta vs tors. theta energy: -24.357 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: 4 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -328.943883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.943883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.409862 (E_RNA) where: Base-Base interactions energy: -223.719 where: short stacking energy: -106.008 Base-Backbone interact. energy: 0.239 local terms energy: -106.929510 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -21.900 flat angles C4'-P-C4' energy: -21.658 flat angles P-C4'-P energy: -11.133 tors. eta vs tors. theta energy: -29.067 Dist. restrs. and SS energy: 1.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -409.077517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.077517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.666496 (E_RNA) where: Base-Base interactions energy: -276.633 where: short stacking energy: -119.267 Base-Backbone interact. energy: -0.369 local terms energy: -132.663755 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -25.611 flat angles C4'-P-C4' energy: -27.839 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -36.127 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: 2, replica: 9 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -410.299123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.299123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.559743 (E_RNA) where: Base-Base interactions energy: -282.427 where: short stacking energy: -132.025 Base-Backbone interact. energy: -0.454 local terms energy: -127.679348 where: bonds (distance) C4'-P energy: -15.116 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -27.871 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: -39.516 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -401.776696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.776696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.951701 (E_RNA) where: Base-Base interactions energy: -268.460 where: short stacking energy: -119.182 Base-Backbone interact. energy: -0.333 local terms energy: -133.159239 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -23.248 flat angles C4'-P-C4' energy: -26.016 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: -40.702 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -375.182682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.182682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.364095 (E_RNA) where: Base-Base interactions energy: -261.622 where: short stacking energy: -124.445 Base-Backbone interact. energy: -0.291 local terms energy: -113.451418 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -18.385 flat angles C4'-P-C4' energy: -23.038 flat angles P-C4'-P energy: -16.007 tors. eta vs tors. theta energy: -34.506 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -395.167232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.167232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.489490 (E_RNA) where: Base-Base interactions energy: -270.755 where: short stacking energy: -118.130 Base-Backbone interact. energy: -0.125 local terms energy: -124.609237 where: bonds (distance) C4'-P energy: -19.766 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -22.755 flat angles P-C4'-P energy: -17.122 tors. eta vs tors. theta energy: -36.376 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: 1 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -381.685265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.685265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.773807 (E_RNA) where: Base-Base interactions energy: -259.495 where: short stacking energy: -124.592 Base-Backbone interact. energy: -1.394 local terms energy: -120.885101 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -19.528 flat angles C4'-P-C4' energy: -19.828 flat angles P-C4'-P energy: -17.349 tors. eta vs tors. theta energy: -38.437 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: 7 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -364.746276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.746276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.882196 (E_RNA) where: Base-Base interactions energy: -255.952 where: short stacking energy: -113.774 Base-Backbone interact. energy: 0.855 local terms energy: -109.785196 where: bonds (distance) C4'-P energy: -15.802 bonds (distance) P-C4' energy: -18.999 flat angles C4'-P-C4' energy: -25.307 flat angles P-C4'-P energy: -18.264 tors. eta vs tors. theta energy: -31.414 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: 8, replica: 6 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -343.101278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.101278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.295614 (E_RNA) where: Base-Base interactions energy: -242.994 where: short stacking energy: -105.097 Base-Backbone interact. energy: -0.083 local terms energy: -100.219333 where: bonds (distance) C4'-P energy: -22.912 bonds (distance) P-C4' energy: -12.756 flat angles C4'-P-C4' energy: -22.862 flat angles P-C4'-P energy: -16.694 tors. eta vs tors. theta energy: -24.995 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -341.805735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.805735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.256793 (E_RNA) where: Base-Base interactions energy: -232.275 where: short stacking energy: -104.207 Base-Backbone interact. energy: -0.011 local terms energy: -109.970517 where: bonds (distance) C4'-P energy: -23.297 bonds (distance) P-C4' energy: -14.151 flat angles C4'-P-C4' energy: -25.656 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -27.808 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: 4 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -342.822879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.822879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.113523 (E_RNA) where: Base-Base interactions energy: -244.491 where: short stacking energy: -106.275 Base-Backbone interact. energy: -0.024 local terms energy: -98.599167 where: bonds (distance) C4'-P energy: -19.986 bonds (distance) P-C4' energy: -8.708 flat angles C4'-P-C4' energy: -23.991 flat angles P-C4'-P energy: -13.503 tors. eta vs tors. theta energy: -32.411 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -414.470110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.470110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.495293 (E_RNA) where: Base-Base interactions energy: -280.084 where: short stacking energy: -127.090 Base-Backbone interact. energy: -0.650 local terms energy: -133.762062 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -25.526 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -36.368 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: 298 Temperature: 0.950000 Total energy: -412.172966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.172966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.209292 (E_RNA) where: Base-Base interactions energy: -288.301 where: short stacking energy: -127.967 Base-Backbone interact. energy: -0.103 local terms energy: -123.804946 where: bonds (distance) C4'-P energy: -23.168 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -25.918 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -29.530 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: 298 Temperature: 1.000000 Total energy: -395.388792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.388792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.720839 (E_RNA) where: Base-Base interactions energy: -262.090 where: short stacking energy: -125.417 Base-Backbone interact. energy: -0.124 local terms energy: -133.506402 where: bonds (distance) C4'-P energy: -23.197 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -26.539 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: -37.847 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -394.039933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.039933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.358521 (E_RNA) where: Base-Base interactions energy: -263.601 where: short stacking energy: -113.950 Base-Backbone interact. energy: -0.370 local terms energy: -130.387155 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -27.496 flat angles P-C4'-P energy: -17.211 tors. eta vs tors. theta energy: -35.452 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -396.782629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.782629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.060360 (E_RNA) where: Base-Base interactions energy: -269.666 where: short stacking energy: -122.272 Base-Backbone interact. energy: 0.132 local terms energy: -127.526662 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -25.822 flat angles C4'-P-C4' energy: -24.424 flat angles P-C4'-P energy: -15.011 tors. eta vs tors. theta energy: -38.937 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: 298 Temperature: 1.150000 Total energy: -381.422547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.422547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.613793 (E_RNA) where: Base-Base interactions energy: -256.504 where: short stacking energy: -112.549 Base-Backbone interact. energy: -0.007 local terms energy: -125.102807 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -20.777 flat angles C4'-P-C4' energy: -25.348 flat angles P-C4'-P energy: -18.457 tors. eta vs tors. theta energy: -36.086 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: 7 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -348.714150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.714150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.003207 (E_RNA) where: Base-Base interactions energy: -238.798 where: short stacking energy: -106.879 Base-Backbone interact. energy: 0.547 local terms energy: -110.752663 where: bonds (distance) C4'-P energy: -17.782 bonds (distance) P-C4' energy: -20.329 flat angles C4'-P-C4' energy: -22.859 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -28.710 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -331.321422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.321422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.447390 (E_RNA) where: Base-Base interactions energy: -231.435 where: short stacking energy: -104.299 Base-Backbone interact. energy: -0.117 local terms energy: -99.895120 where: bonds (distance) C4'-P energy: -16.143 bonds (distance) P-C4' energy: -21.256 flat angles C4'-P-C4' energy: -18.299 flat angles P-C4'-P energy: -14.477 tors. eta vs tors. theta energy: -29.719 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: 4 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -354.745616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.745616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.033449 (E_RNA) where: Base-Base interactions energy: -249.629 where: short stacking energy: -111.683 Base-Backbone interact. energy: -0.081 local terms energy: -105.323807 where: bonds (distance) C4'-P energy: -16.499 bonds (distance) P-C4' energy: -18.108 flat angles C4'-P-C4' energy: -19.497 flat angles P-C4'-P energy: -16.639 tors. eta vs tors. theta energy: -34.581 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: 2 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -338.942178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.942178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.974172 (E_RNA) where: Base-Base interactions energy: -239.719 where: short stacking energy: -97.733 Base-Backbone interact. energy: 0.249 local terms energy: -99.504723 where: bonds (distance) C4'-P energy: -13.713 bonds (distance) P-C4' energy: -18.194 flat angles C4'-P-C4' energy: -25.158 flat angles P-C4'-P energy: -11.297 tors. eta vs tors. theta energy: -31.142 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: 1, replica: 5 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -418.509037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.509037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.713857 (E_RNA) where: Base-Base interactions energy: -284.766 where: short stacking energy: -126.326 Base-Backbone interact. energy: -0.007 local terms energy: -133.941172 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -26.925 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -41.134 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -399.567187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.567187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.617612 (E_RNA) where: Base-Base interactions energy: -272.511 where: short stacking energy: -118.588 Base-Backbone interact. energy: -0.349 local terms energy: -126.757563 where: bonds (distance) C4'-P energy: -21.091 bonds (distance) P-C4' energy: -28.784 flat angles C4'-P-C4' energy: -25.446 flat angles P-C4'-P energy: -17.490 tors. eta vs tors. theta energy: -33.947 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: 299 Temperature: 1.000000 Total energy: -403.090863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.090863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.379510 (E_RNA) where: Base-Base interactions energy: -274.532 where: short stacking energy: -127.357 Base-Backbone interact. energy: -0.308 local terms energy: -128.539243 where: bonds (distance) C4'-P energy: -19.282 bonds (distance) P-C4' energy: -25.304 flat angles C4'-P-C4' energy: -27.173 flat angles P-C4'-P energy: -19.499 tors. eta vs tors. theta energy: -37.281 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: 299 Temperature: 1.050000 Total energy: -405.534672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.534672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.734678 (E_RNA) where: Base-Base interactions energy: -283.135 where: short stacking energy: -125.685 Base-Backbone interact. energy: 0.637 local terms energy: -123.236764 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -22.526 flat angles C4'-P-C4' energy: -28.142 flat angles P-C4'-P energy: -13.181 tors. eta vs tors. theta energy: -35.013 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: 1 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -385.202199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.202199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.783396 (E_RNA) where: Base-Base interactions energy: -262.071 where: short stacking energy: -116.319 Base-Backbone interact. energy: -0.008 local terms energy: -123.704337 where: bonds (distance) C4'-P energy: -18.943 bonds (distance) P-C4' energy: -26.434 flat angles C4'-P-C4' energy: -25.102 flat angles P-C4'-P energy: -17.852 tors. eta vs tors. theta energy: -35.374 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: 6, replica: 7 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -380.022751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.022751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.212104 (E_RNA) where: Base-Base interactions energy: -261.846 where: short stacking energy: -108.643 Base-Backbone interact. energy: -0.378 local terms energy: -117.988295 where: bonds (distance) C4'-P energy: -15.959 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -22.561 flat angles P-C4'-P energy: -16.319 tors. eta vs tors. theta energy: -35.137 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -355.025685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.025685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.258194 (E_RNA) where: Base-Base interactions energy: -249.767 where: short stacking energy: -108.641 Base-Backbone interact. energy: -0.787 local terms energy: -104.704786 where: bonds (distance) C4'-P energy: -21.276 bonds (distance) P-C4' energy: -18.339 flat angles C4'-P-C4' energy: -20.886 flat angles P-C4'-P energy: -13.901 tors. eta vs tors. theta energy: -30.302 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -354.212981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.212981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.908752 (E_RNA) where: Base-Base interactions energy: -240.450 where: short stacking energy: -110.231 Base-Backbone interact. energy: -0.012 local terms energy: -114.447029 where: bonds (distance) C4'-P energy: -25.023 bonds (distance) P-C4' energy: -20.646 flat angles C4'-P-C4' energy: -22.393 flat angles P-C4'-P energy: -19.626 tors. eta vs tors. theta energy: -26.759 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -331.056119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.056119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.855792 (E_RNA) where: Base-Base interactions energy: -228.737 where: short stacking energy: -104.215 Base-Backbone interact. energy: -1.386 local terms energy: -101.732844 where: bonds (distance) C4'-P energy: -19.206 bonds (distance) P-C4' energy: -15.783 flat angles C4'-P-C4' energy: -22.916 flat angles P-C4'-P energy: -14.279 tors. eta vs tors. theta energy: -29.549 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: 10, replica: 2 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -328.762941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.762941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.145751 (E_RNA) where: Base-Base interactions energy: -222.496 where: short stacking energy: -93.025 Base-Backbone interact. energy: -1.275 local terms energy: -105.375011 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -21.700 flat angles C4'-P-C4' energy: -20.218 flat angles P-C4'-P energy: -12.190 tors. eta vs tors. theta energy: -31.172 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: 9 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -413.202148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.202148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.307285 (E_RNA) where: Base-Base interactions energy: -275.105 where: short stacking energy: -121.489 Base-Backbone interact. energy: -0.004 local terms energy: -138.198536 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -26.025 flat angles C4'-P-C4' energy: -27.732 flat angles P-C4'-P energy: -16.284 tors. eta vs tors. theta energy: -39.508 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: 300 Temperature: 0.950000 Total energy: -411.160762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.160762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.565251 (E_RNA) where: Base-Base interactions energy: -281.356 where: short stacking energy: -123.959 Base-Backbone interact. energy: -0.002 local terms energy: -130.206877 where: bonds (distance) C4'-P energy: -26.194 bonds (distance) P-C4' energy: -20.308 flat angles C4'-P-C4' energy: -25.452 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -39.410 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -393.539773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.539773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.755928 (E_RNA) where: Base-Base interactions energy: -268.839 where: short stacking energy: -118.229 Base-Backbone interact. energy: 0.389 local terms energy: -125.305527 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -22.986 flat angles C4'-P-C4' energy: -22.803 flat angles P-C4'-P energy: -17.632 tors. eta vs tors. theta energy: -36.262 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -399.934963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.934963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.993719 (E_RNA) where: Base-Base interactions energy: -274.006 where: short stacking energy: -124.320 Base-Backbone interact. energy: -0.019 local terms energy: -125.968227 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -22.741 flat angles C4'-P-C4' energy: -27.355 flat angles P-C4'-P energy: -16.758 tors. eta vs tors. theta energy: -36.245 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: 7 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -387.060864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.060864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.214399 (E_RNA) where: Base-Base interactions energy: -266.327 where: short stacking energy: -125.179 Base-Backbone interact. energy: -0.065 local terms energy: -120.823103 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -26.055 flat angles P-C4'-P energy: -15.410 tors. eta vs tors. theta energy: -35.734 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -368.719304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.719304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.187248 (E_RNA) where: Base-Base interactions energy: -257.018 where: short stacking energy: -119.071 Base-Backbone interact. energy: -0.362 local terms energy: -111.807732 where: bonds (distance) C4'-P energy: -16.071 bonds (distance) P-C4' energy: -20.250 flat angles C4'-P-C4' energy: -19.113 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -38.326 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: 300 Temperature: 1.200000 Total energy: -365.682946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.682946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.974489 (E_RNA) where: Base-Base interactions energy: -241.488 where: short stacking energy: -110.840 Base-Backbone interact. energy: -0.345 local terms energy: -124.140811 where: bonds (distance) C4'-P energy: -21.516 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -21.463 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -36.239 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -356.897515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.897515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.206334 (E_RNA) where: Base-Base interactions energy: -246.181 where: short stacking energy: -105.811 Base-Backbone interact. energy: -0.430 local terms energy: -110.594533 where: bonds (distance) C4'-P energy: -19.226 bonds (distance) P-C4' energy: -21.647 flat angles C4'-P-C4' energy: -24.079 flat angles P-C4'-P energy: -16.838 tors. eta vs tors. theta energy: -28.804 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -356.905354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.905354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.295222 (E_RNA) where: Base-Base interactions energy: -247.185 where: short stacking energy: -107.993 Base-Backbone interact. energy: -0.141 local terms energy: -109.968781 where: bonds (distance) C4'-P energy: -19.172 bonds (distance) P-C4' energy: -13.123 flat angles C4'-P-C4' energy: -25.044 flat angles P-C4'-P energy: -18.673 tors. eta vs tors. theta energy: -33.957 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -349.217440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.217440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.826908 (E_RNA) where: Base-Base interactions energy: -239.198 where: short stacking energy: -106.418 Base-Backbone interact. energy: -0.016 local terms energy: -110.612929 where: bonds (distance) C4'-P energy: -18.328 bonds (distance) P-C4' energy: -19.600 flat angles C4'-P-C4' energy: -25.342 flat angles P-C4'-P energy: -11.828 tors. eta vs tors. theta energy: -35.516 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: 1, replica: 9 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -414.100493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.100493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.232504 (E_RNA) where: Base-Base interactions energy: -284.810 where: short stacking energy: -126.453 Base-Backbone interact. energy: -0.864 local terms energy: -128.558041 where: bonds (distance) C4'-P energy: -23.219 bonds (distance) P-C4' energy: -25.750 flat angles C4'-P-C4' energy: -23.746 flat angles P-C4'-P energy: -17.515 tors. eta vs tors. theta energy: -38.328 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: 5 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -415.953620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.953620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.146895 (E_RNA) where: Base-Base interactions energy: -285.041 where: short stacking energy: -129.479 Base-Backbone interact. energy: -0.571 local terms energy: -130.534969 where: bonds (distance) C4'-P energy: -22.357 bonds (distance) P-C4' energy: -22.378 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -17.475 tors. eta vs tors. theta energy: -38.606 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -405.420096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.420096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.744064 (E_RNA) where: Base-Base interactions energy: -273.594 where: short stacking energy: -113.739 Base-Backbone interact. energy: -0.477 local terms energy: -131.673444 where: bonds (distance) C4'-P energy: -23.152 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -23.564 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -38.872 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: 10 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -396.680514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.680514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.811784 (E_RNA) where: Base-Base interactions energy: -266.270 where: short stacking energy: -124.267 Base-Backbone interact. energy: -0.320 local terms energy: -130.221578 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -26.347 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -34.297 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: 7 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -381.393005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.393005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.583254 (E_RNA) where: Base-Base interactions energy: -258.067 where: short stacking energy: -120.020 Base-Backbone interact. energy: -0.204 local terms energy: -123.312761 where: bonds (distance) C4'-P energy: -19.463 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -27.462 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -33.150 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -380.628268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.628268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.854983 (E_RNA) where: Base-Base interactions energy: -261.151 where: short stacking energy: -117.694 Base-Backbone interact. energy: -0.002 local terms energy: -119.701535 where: bonds (distance) C4'-P energy: -19.280 bonds (distance) P-C4' energy: -19.619 flat angles C4'-P-C4' energy: -25.767 flat angles P-C4'-P energy: -18.671 tors. eta vs tors. theta energy: -36.364 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: 301 Temperature: 1.200000 Total energy: -356.558777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.558777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.879471 (E_RNA) where: Base-Base interactions energy: -247.386 where: short stacking energy: -101.161 Base-Backbone interact. energy: -0.044 local terms energy: -109.449313 where: bonds (distance) C4'-P energy: -19.748 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -22.929 flat angles P-C4'-P energy: -13.620 tors. eta vs tors. theta energy: -26.871 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -350.914423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.914423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.152171 (E_RNA) where: Base-Base interactions energy: -237.599 where: short stacking energy: -104.950 Base-Backbone interact. energy: -0.203 local terms energy: -113.349875 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -21.881 flat angles C4'-P-C4' energy: -21.075 flat angles P-C4'-P energy: -16.577 tors. eta vs tors. theta energy: -28.757 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -343.596124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.596124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.772475 (E_RNA) where: Base-Base interactions energy: -240.765 where: short stacking energy: -108.148 Base-Backbone interact. energy: -0.322 local terms energy: -102.684975 where: bonds (distance) C4'-P energy: -17.590 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -21.949 flat angles P-C4'-P energy: -8.750 tors. eta vs tors. theta energy: -30.312 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: 4 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -333.780450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.780450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.249382 (E_RNA) where: Base-Base interactions energy: -221.016 where: short stacking energy: -99.772 Base-Backbone interact. energy: -0.021 local terms energy: -113.211644 where: bonds (distance) C4'-P energy: -17.803 bonds (distance) P-C4' energy: -26.122 flat angles C4'-P-C4' energy: -26.372 flat angles P-C4'-P energy: -13.479 tors. eta vs tors. theta energy: -29.435 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -416.781667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.781667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.088478 (E_RNA) where: Base-Base interactions energy: -286.603 where: short stacking energy: -130.853 Base-Backbone interact. energy: -0.083 local terms energy: -130.402735 where: bonds (distance) C4'-P energy: -23.443 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -25.104 flat angles P-C4'-P energy: -16.933 tors. eta vs tors. theta energy: -38.781 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -405.791867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.791867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.938828 (E_RNA) where: Base-Base interactions energy: -287.489 where: short stacking energy: -120.919 Base-Backbone interact. energy: -0.256 local terms energy: -118.193922 where: bonds (distance) C4'-P energy: -14.743 bonds (distance) P-C4' energy: -23.376 flat angles C4'-P-C4' energy: -28.590 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -33.957 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -403.428967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.428967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.862583 (E_RNA) where: Base-Base interactions energy: -282.000 where: short stacking energy: -113.228 Base-Backbone interact. energy: -0.145 local terms energy: -121.717968 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -28.446 flat angles C4'-P-C4' energy: -22.564 flat angles P-C4'-P energy: -15.247 tors. eta vs tors. theta energy: -32.611 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: 4, replica: 10 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -384.582771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.582771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.830532 (E_RNA) where: Base-Base interactions energy: -253.815 where: short stacking energy: -115.460 Base-Backbone interact. energy: 1.261 local terms energy: -132.276261 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -24.401 flat angles C4'-P-C4' energy: -26.838 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -36.776 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: 7 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -382.851327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.851327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.443955 (E_RNA) where: Base-Base interactions energy: -259.528 where: short stacking energy: -121.467 Base-Backbone interact. energy: -0.137 local terms energy: -123.778330 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -21.481 flat angles C4'-P-C4' energy: -26.731 flat angles P-C4'-P energy: -15.647 tors. eta vs tors. theta energy: -35.488 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -359.176523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.176523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.709424 (E_RNA) where: Base-Base interactions energy: -255.344 where: short stacking energy: -94.216 Base-Backbone interact. energy: -0.406 local terms energy: -103.959721 where: bonds (distance) C4'-P energy: -20.481 bonds (distance) P-C4' energy: -18.877 flat angles C4'-P-C4' energy: -25.946 flat angles P-C4'-P energy: -13.201 tors. eta vs tors. theta energy: -25.455 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: 7, replica: 2 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -353.636205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.636205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.116310 (E_RNA) where: Base-Base interactions energy: -259.580 where: short stacking energy: -117.828 Base-Backbone interact. energy: -0.165 local terms energy: -94.371410 where: bonds (distance) C4'-P energy: -16.694 bonds (distance) P-C4' energy: -19.036 flat angles C4'-P-C4' energy: -17.362 flat angles P-C4'-P energy: -12.481 tors. eta vs tors. theta energy: -28.799 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: 6 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -364.141288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.141288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.402468 (E_RNA) where: Base-Base interactions energy: -252.740 where: short stacking energy: -113.595 Base-Backbone interact. energy: -0.047 local terms energy: -111.615124 where: bonds (distance) C4'-P energy: -22.357 bonds (distance) P-C4' energy: -19.688 flat angles C4'-P-C4' energy: -20.306 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -30.445 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -375.009813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.009813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.367162 (E_RNA) where: Base-Base interactions energy: -262.152 where: short stacking energy: -112.557 Base-Backbone interact. energy: -0.022 local terms energy: -113.192829 where: bonds (distance) C4'-P energy: -14.017 bonds (distance) P-C4' energy: -17.982 flat angles C4'-P-C4' energy: -27.932 flat angles P-C4'-P energy: -21.055 tors. eta vs tors. theta energy: -32.207 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -335.374303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.374303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.956839 (E_RNA) where: Base-Base interactions energy: -230.439 where: short stacking energy: -99.700 Base-Backbone interact. energy: -0.393 local terms energy: -105.124921 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -18.674 flat angles C4'-P-C4' energy: -22.697 flat angles P-C4'-P energy: -13.101 tors. eta vs tors. theta energy: -29.249 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: 5 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -417.172090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.172090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.262169 (E_RNA) where: Base-Base interactions energy: -286.180 where: short stacking energy: -129.489 Base-Backbone interact. energy: -0.002 local terms energy: -131.080700 where: bonds (distance) C4'-P energy: -21.538 bonds (distance) P-C4' energy: -27.305 flat angles C4'-P-C4' energy: -25.442 flat angles P-C4'-P energy: -17.801 tors. eta vs tors. theta energy: -38.995 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: 3 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -419.852326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.852326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.185129 (E_RNA) where: Base-Base interactions energy: -285.818 where: short stacking energy: -126.426 Base-Backbone interact. energy: -0.601 local terms energy: -133.766341 where: bonds (distance) C4'-P energy: -24.751 bonds (distance) P-C4' energy: -22.567 flat angles C4'-P-C4' energy: -27.559 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -39.756 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: 9 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -398.391873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.391873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.403280 (E_RNA) where: Base-Base interactions energy: -271.917 where: short stacking energy: -117.466 Base-Backbone interact. energy: -0.217 local terms energy: -126.269740 where: bonds (distance) C4'-P energy: -20.068 bonds (distance) P-C4' energy: -23.862 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -17.225 tors. eta vs tors. theta energy: -35.298 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: 4, replica: 10 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -392.948306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.948306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.168392 (E_RNA) where: Base-Base interactions energy: -269.966 where: short stacking energy: -121.962 Base-Backbone interact. energy: 0.376 local terms energy: -123.578603 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -20.474 flat angles C4'-P-C4' energy: -27.579 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -35.989 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -374.297419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.297419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.387062 (E_RNA) where: Base-Base interactions energy: -262.674 where: short stacking energy: -126.767 Base-Backbone interact. energy: -0.168 local terms energy: -111.545218 where: bonds (distance) C4'-P energy: -15.467 bonds (distance) P-C4' energy: -18.506 flat angles C4'-P-C4' energy: -24.614 flat angles P-C4'-P energy: -16.269 tors. eta vs tors. theta energy: -36.689 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: 2 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -362.978372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.978372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.342375 (E_RNA) where: Base-Base interactions energy: -252.923 where: short stacking energy: -117.144 Base-Backbone interact. energy: -0.001 local terms energy: -110.418389 where: bonds (distance) C4'-P energy: -19.648 bonds (distance) P-C4' energy: -18.474 flat angles C4'-P-C4' energy: -21.616 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -30.893 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -370.651917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.651917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.862786 (E_RNA) where: Base-Base interactions energy: -249.540 where: short stacking energy: -109.093 Base-Backbone interact. energy: -0.055 local terms energy: -121.267681 where: bonds (distance) C4'-P energy: -21.377 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -24.993 flat angles P-C4'-P energy: -12.864 tors. eta vs tors. theta energy: -37.381 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: 8 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -350.628951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.628951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.812328 (E_RNA) where: Base-Base interactions energy: -241.417 where: short stacking energy: -102.786 Base-Backbone interact. energy: -0.167 local terms energy: -109.228841 where: bonds (distance) C4'-P energy: -16.248 bonds (distance) P-C4' energy: -18.514 flat angles C4'-P-C4' energy: -26.208 flat angles P-C4'-P energy: -17.351 tors. eta vs tors. theta energy: -30.908 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: 303 Temperature: 1.300000 Total energy: -345.676462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.676462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.960310 (E_RNA) where: Base-Base interactions energy: -236.236 where: short stacking energy: -109.778 Base-Backbone interact. energy: -0.020 local terms energy: -109.703828 where: bonds (distance) C4'-P energy: -16.373 bonds (distance) P-C4' energy: -22.277 flat angles C4'-P-C4' energy: -19.572 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -32.363 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: 4 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -317.945835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.945835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.635221 (E_RNA) where: Base-Base interactions energy: -229.341 where: short stacking energy: -101.352 Base-Backbone interact. energy: 0.286 local terms energy: -89.579888 where: bonds (distance) C4'-P energy: -15.605 bonds (distance) P-C4' energy: -19.061 flat angles C4'-P-C4' energy: -16.066 flat angles P-C4'-P energy: -12.636 tors. eta vs tors. theta energy: -26.211 Dist. restrs. and SS energy: 0.689 (S_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: 304 Temperature: 0.900000 Total energy: -418.140009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.140009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.435798 (E_RNA) where: Base-Base interactions energy: -280.609 where: short stacking energy: -128.878 Base-Backbone interact. energy: -0.036 local terms energy: -137.791043 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -22.929 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -37.765 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -416.903015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.903015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.976991 (E_RNA) where: Base-Base interactions energy: -287.241 where: short stacking energy: -121.025 Base-Backbone interact. energy: -0.006 local terms energy: -129.730314 where: bonds (distance) C4'-P energy: -17.259 bonds (distance) P-C4' energy: -28.129 flat angles C4'-P-C4' energy: -24.970 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -38.991 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -419.353361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.353361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.664282 (E_RNA) where: Base-Base interactions energy: -290.914 where: short stacking energy: -128.019 Base-Backbone interact. energy: -0.002 local terms energy: -128.748795 where: bonds (distance) C4'-P energy: -18.192 bonds (distance) P-C4' energy: -23.158 flat angles C4'-P-C4' energy: -28.786 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -36.827 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -398.340437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.340437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.529957 (E_RNA) where: Base-Base interactions energy: -270.576 where: short stacking energy: -121.255 Base-Backbone interact. energy: -0.392 local terms energy: -127.562706 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -23.244 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: -33.649 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -383.008903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.008903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.141433 (E_RNA) where: Base-Base interactions energy: -273.617 where: short stacking energy: -117.896 Base-Backbone interact. energy: -0.391 local terms energy: -109.132780 where: bonds (distance) C4'-P energy: -17.186 bonds (distance) P-C4' energy: -17.414 flat angles C4'-P-C4' energy: -21.222 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -33.497 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -356.506919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.506919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.701936 (E_RNA) where: Base-Base interactions energy: -248.778 where: short stacking energy: -112.955 Base-Backbone interact. energy: -1.428 local terms energy: -106.495772 where: bonds (distance) C4'-P energy: -15.166 bonds (distance) P-C4' energy: -25.686 flat angles C4'-P-C4' energy: -25.187 flat angles P-C4'-P energy: -15.548 tors. eta vs tors. theta energy: -24.908 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: 304 Temperature: 1.200000 Total energy: -384.298087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.298087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.408884 (E_RNA) where: Base-Base interactions energy: -267.959 where: short stacking energy: -119.759 Base-Backbone interact. energy: -0.198 local terms energy: -116.251593 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -19.349 flat angles P-C4'-P energy: -17.813 tors. eta vs tors. theta energy: -31.546 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: 8 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -354.285088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.285088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.459305 (E_RNA) where: Base-Base interactions energy: -243.267 where: short stacking energy: -105.163 Base-Backbone interact. energy: -0.252 local terms energy: -110.940472 where: bonds (distance) C4'-P energy: -14.933 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -20.177 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -29.597 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: 4 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -340.496564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.496564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.269231 (E_RNA) where: Base-Base interactions energy: -230.799 where: short stacking energy: -106.414 Base-Backbone interact. energy: 1.168 local terms energy: -111.637427 where: bonds (distance) C4'-P energy: -19.811 bonds (distance) P-C4' energy: -21.625 flat angles C4'-P-C4' energy: -23.883 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -29.627 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -333.472798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.472798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.712190 (E_RNA) where: Base-Base interactions energy: -248.535 where: short stacking energy: -113.167 Base-Backbone interact. energy: -1.296 local terms energy: -83.880881 where: bonds (distance) C4'-P energy: -17.314 bonds (distance) P-C4' energy: -13.935 flat angles C4'-P-C4' energy: -17.746 flat angles P-C4'-P energy: -10.481 tors. eta vs tors. theta energy: -24.405 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: 5 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -407.645148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.645148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.910276 (E_RNA) where: Base-Base interactions energy: -278.336 where: short stacking energy: -129.325 Base-Backbone interact. energy: -0.158 local terms energy: -129.416635 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -26.377 flat angles P-C4'-P energy: -14.686 tors. eta vs tors. theta energy: -36.010 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: 10 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -415.316255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.316255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.699020 (E_RNA) where: Base-Base interactions energy: -288.153 where: short stacking energy: -129.892 Base-Backbone interact. energy: -0.004 local terms energy: -127.542539 where: bonds (distance) C4'-P energy: -23.537 bonds (distance) P-C4' energy: -19.498 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -14.974 tors. eta vs tors. theta energy: -40.224 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: 3, replica: 3 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -400.707269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.707269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.835648 (E_RNA) where: Base-Base interactions energy: -278.357 where: short stacking energy: -123.774 Base-Backbone interact. energy: -0.667 local terms energy: -121.811521 where: bonds (distance) C4'-P energy: -24.427 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -25.406 flat angles P-C4'-P energy: -13.880 tors. eta vs tors. theta energy: -37.040 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: 2 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -401.209065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.209065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.527378 (E_RNA) where: Base-Base interactions energy: -266.885 where: short stacking energy: -115.154 Base-Backbone interact. energy: -0.159 local terms energy: -134.483633 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -24.910 flat angles C4'-P-C4' energy: -26.262 flat angles P-C4'-P energy: -16.917 tors. eta vs tors. theta energy: -38.802 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -390.248132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.248132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.502459 (E_RNA) where: Base-Base interactions energy: -275.677 where: short stacking energy: -121.436 Base-Backbone interact. energy: -0.004 local terms energy: -114.821673 where: bonds (distance) C4'-P energy: -20.680 bonds (distance) P-C4' energy: -23.289 flat angles C4'-P-C4' energy: -22.535 flat angles P-C4'-P energy: -12.522 tors. eta vs tors. theta energy: -35.795 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -365.529592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.529592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.889060 (E_RNA) where: Base-Base interactions energy: -257.528 where: short stacking energy: -106.095 Base-Backbone interact. energy: -0.997 local terms energy: -107.363610 where: bonds (distance) C4'-P energy: -20.867 bonds (distance) P-C4' energy: -17.307 flat angles C4'-P-C4' energy: -24.136 flat angles P-C4'-P energy: -14.854 tors. eta vs tors. theta energy: -30.200 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -356.110032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.110032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.250488 (E_RNA) where: Base-Base interactions energy: -242.794 where: short stacking energy: -94.516 Base-Backbone interact. energy: -0.283 local terms energy: -113.173752 where: bonds (distance) C4'-P energy: -21.094 bonds (distance) P-C4' energy: -22.990 flat angles C4'-P-C4' energy: -25.101 flat angles P-C4'-P energy: -16.325 tors. eta vs tors. theta energy: -27.664 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -340.709407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.709407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.645991 (E_RNA) where: Base-Base interactions energy: -242.148 where: short stacking energy: -106.312 Base-Backbone interact. energy: -0.130 local terms energy: -99.368638 where: bonds (distance) C4'-P energy: -13.176 bonds (distance) P-C4' energy: -15.490 flat angles C4'-P-C4' energy: -23.480 flat angles P-C4'-P energy: -16.169 tors. eta vs tors. theta energy: -31.053 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -342.688680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.688680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.010790 (E_RNA) where: Base-Base interactions energy: -235.519 where: short stacking energy: -90.957 Base-Backbone interact. energy: -0.697 local terms energy: -106.794405 where: bonds (distance) C4'-P energy: -17.483 bonds (distance) P-C4' energy: -21.363 flat angles C4'-P-C4' energy: -20.079 flat angles P-C4'-P energy: -16.878 tors. eta vs tors. theta energy: -30.991 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -334.749996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.749996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.182312 (E_RNA) where: Base-Base interactions energy: -241.345 where: short stacking energy: -101.764 Base-Backbone interact. energy: -0.221 local terms energy: -93.616326 where: bonds (distance) C4'-P energy: -11.486 bonds (distance) P-C4' energy: -24.320 flat angles C4'-P-C4' energy: -21.115 flat angles P-C4'-P energy: -10.108 tors. eta vs tors. theta energy: -26.587 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -419.896107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.896107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.137942 (E_RNA) where: Base-Base interactions energy: -276.804 where: short stacking energy: -125.900 Base-Backbone interact. energy: -0.007 local terms energy: -143.326772 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -25.684 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -39.033 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: 5 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -404.944089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.944089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.041714 (E_RNA) where: Base-Base interactions energy: -270.943 where: short stacking energy: -127.591 Base-Backbone interact. energy: -0.593 local terms energy: -133.506029 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -38.122 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -406.753952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.753952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.979631 (E_RNA) where: Base-Base interactions energy: -275.039 where: short stacking energy: -125.141 Base-Backbone interact. energy: -0.010 local terms energy: -131.930816 where: bonds (distance) C4'-P energy: -22.619 bonds (distance) P-C4' energy: -22.610 flat angles C4'-P-C4' energy: -26.202 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -39.761 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: 306 Temperature: 1.050000 Total energy: -408.935582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.935582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.038412 (E_RNA) where: Base-Base interactions energy: -277.592 where: short stacking energy: -123.341 Base-Backbone interact. energy: -0.823 local terms energy: -130.622735 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -23.490 flat angles C4'-P-C4' energy: -25.761 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -39.083 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -381.869775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.869775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.147740 (E_RNA) where: Base-Base interactions energy: -263.602 where: short stacking energy: -127.344 Base-Backbone interact. energy: -1.051 local terms energy: -117.494921 where: bonds (distance) C4'-P energy: -16.804 bonds (distance) P-C4' energy: -18.488 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -19.792 tors. eta vs tors. theta energy: -34.227 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: 9 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -377.821260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.821260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.132430 (E_RNA) where: Base-Base interactions energy: -266.794 where: short stacking energy: -117.096 Base-Backbone interact. energy: 0.481 local terms energy: -111.819393 where: bonds (distance) C4'-P energy: -16.571 bonds (distance) P-C4' energy: -16.081 flat angles C4'-P-C4' energy: -26.103 flat angles P-C4'-P energy: -19.368 tors. eta vs tors. theta energy: -33.696 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: 4 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -357.011605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.011605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.344845 (E_RNA) where: Base-Base interactions energy: -239.633 where: short stacking energy: -108.060 Base-Backbone interact. energy: -0.192 local terms energy: -117.519567 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -17.841 flat angles C4'-P-C4' energy: -26.905 flat angles P-C4'-P energy: -17.384 tors. eta vs tors. theta energy: -30.710 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: 8, replica: 7 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -343.710212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.710212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.050868 (E_RNA) where: Base-Base interactions energy: -240.662 where: short stacking energy: -109.820 Base-Backbone interact. energy: -0.266 local terms energy: -103.123478 where: bonds (distance) C4'-P energy: -14.238 bonds (distance) P-C4' energy: -17.890 flat angles C4'-P-C4' energy: -22.033 flat angles P-C4'-P energy: -13.231 tors. eta vs tors. theta energy: -35.732 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -337.362404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.362404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.818114 (E_RNA) where: Base-Base interactions energy: -228.589 where: short stacking energy: -103.205 Base-Backbone interact. energy: -0.055 local terms energy: -109.174174 where: bonds (distance) C4'-P energy: -19.184 bonds (distance) P-C4' energy: -19.576 flat angles C4'-P-C4' energy: -23.394 flat angles P-C4'-P energy: -15.434 tors. eta vs tors. theta energy: -31.587 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: 6 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -328.805382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.805382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.302627 (E_RNA) where: Base-Base interactions energy: -228.574 where: short stacking energy: -98.439 Base-Backbone interact. energy: -0.188 local terms energy: -100.540598 where: bonds (distance) C4'-P energy: -19.665 bonds (distance) P-C4' energy: -16.370 flat angles C4'-P-C4' energy: -21.480 flat angles P-C4'-P energy: -13.543 tors. eta vs tors. theta energy: -29.482 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: 10 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -427.735739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.735739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.943942 (E_RNA) where: Base-Base interactions energy: -291.850 where: short stacking energy: -132.346 Base-Backbone interact. energy: -0.149 local terms energy: -135.944491 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -27.541 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -39.599 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -408.603463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.603463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.927467 (E_RNA) where: Base-Base interactions energy: -272.562 where: short stacking energy: -126.122 Base-Backbone interact. energy: -0.487 local terms energy: -135.878944 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -25.062 flat angles C4'-P-C4' energy: -25.479 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -39.832 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: 5 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -397.331431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.331431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.803625 (E_RNA) where: Base-Base interactions energy: -266.802 where: short stacking energy: -122.369 Base-Backbone interact. energy: -0.054 local terms energy: -130.947770 where: bonds (distance) C4'-P energy: -26.385 bonds (distance) P-C4' energy: -29.216 flat angles C4'-P-C4' energy: -27.523 flat angles P-C4'-P energy: -14.926 tors. eta vs tors. theta energy: -32.898 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -374.306179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.306179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.508186 (E_RNA) where: Base-Base interactions energy: -256.111 where: short stacking energy: -112.164 Base-Backbone interact. energy: -0.196 local terms energy: -118.200226 where: bonds (distance) C4'-P energy: -21.334 bonds (distance) P-C4' energy: -20.493 flat angles C4'-P-C4' energy: -25.690 flat angles P-C4'-P energy: -19.466 tors. eta vs tors. theta energy: -31.217 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -390.237210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.237210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.424531 (E_RNA) where: Base-Base interactions energy: -262.372 where: short stacking energy: -114.752 Base-Backbone interact. energy: -0.127 local terms energy: -128.925908 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -25.093 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -37.920 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -355.766025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.766025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.838755 (E_RNA) where: Base-Base interactions energy: -232.121 where: short stacking energy: -106.200 Base-Backbone interact. energy: -0.150 local terms energy: -123.567571 where: bonds (distance) C4'-P energy: -25.040 bonds (distance) P-C4' energy: -27.391 flat angles C4'-P-C4' energy: -23.703 flat angles P-C4'-P energy: -16.395 tors. eta vs tors. theta energy: -31.040 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: 9 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -367.175076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.175076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.585362 (E_RNA) where: Base-Base interactions energy: -254.854 where: short stacking energy: -109.589 Base-Backbone interact. energy: -0.087 local terms energy: -112.644542 where: bonds (distance) C4'-P energy: -18.677 bonds (distance) P-C4' energy: -22.777 flat angles C4'-P-C4' energy: -23.613 flat angles P-C4'-P energy: -14.369 tors. eta vs tors. theta energy: -33.209 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -357.702228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.702228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.123889 (E_RNA) where: Base-Base interactions energy: -248.167 where: short stacking energy: -109.961 Base-Backbone interact. energy: -0.314 local terms energy: -109.643125 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -16.141 flat angles C4'-P-C4' energy: -21.759 flat angles P-C4'-P energy: -18.229 tors. eta vs tors. theta energy: -31.908 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -353.409307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.409307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.610709 (E_RNA) where: Base-Base interactions energy: -236.601 where: short stacking energy: -100.769 Base-Backbone interact. energy: -0.830 local terms energy: -116.179449 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -15.275 tors. eta vs tors. theta energy: -29.127 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: 10, replica: 6 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -324.489393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.489393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.553786 (E_RNA) where: Base-Base interactions energy: -220.571 where: short stacking energy: -89.647 Base-Backbone interact. energy: -0.390 local terms energy: -103.592856 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -22.943 flat angles C4'-P-C4' energy: -18.591 flat angles P-C4'-P energy: -15.702 tors. eta vs tors. theta energy: -25.442 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: 1, replica: 10 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -418.515753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.515753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.555274 (E_RNA) where: Base-Base interactions energy: -280.329 where: short stacking energy: -125.560 Base-Backbone interact. energy: -0.685 local terms energy: -137.541370 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -25.350 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -39.068 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -412.768163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.768163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.945068 (E_RNA) where: Base-Base interactions energy: -279.381 where: short stacking energy: -127.475 Base-Backbone interact. energy: -0.195 local terms energy: -133.368935 where: bonds (distance) C4'-P energy: -21.943 bonds (distance) P-C4' energy: -24.782 flat angles C4'-P-C4' energy: -26.181 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -37.494 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: 5 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -403.611989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.611989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.563568 (E_RNA) where: Base-Base interactions energy: -271.281 where: short stacking energy: -127.619 Base-Backbone interact. energy: -0.124 local terms energy: -133.159184 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -22.195 flat angles C4'-P-C4' energy: -26.874 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -37.555 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -395.798378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.798378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.301370 (E_RNA) where: Base-Base interactions energy: -275.653 where: short stacking energy: -125.597 Base-Backbone interact. energy: -0.325 local terms energy: -120.324111 where: bonds (distance) C4'-P energy: -20.317 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -21.542 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: -37.773 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -369.329266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.329266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.636246 (E_RNA) where: Base-Base interactions energy: -257.843 where: short stacking energy: -109.473 Base-Backbone interact. energy: -0.166 local terms energy: -111.626988 where: bonds (distance) C4'-P energy: -16.887 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -25.432 flat angles P-C4'-P energy: -15.682 tors. eta vs tors. theta energy: -29.669 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -359.863088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.863088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.169958 (E_RNA) where: Base-Base interactions energy: -242.793 where: short stacking energy: -109.166 Base-Backbone interact. energy: -0.083 local terms energy: -117.294614 where: bonds (distance) C4'-P energy: -20.287 bonds (distance) P-C4' energy: -20.925 flat angles C4'-P-C4' energy: -25.029 flat angles P-C4'-P energy: -18.148 tors. eta vs tors. theta energy: -32.907 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: 8 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -360.248992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.248992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.419385 (E_RNA) where: Base-Base interactions energy: -254.581 where: short stacking energy: -107.824 Base-Backbone interact. energy: -0.029 local terms energy: -105.810278 where: bonds (distance) C4'-P energy: -17.246 bonds (distance) P-C4' energy: -21.844 flat angles C4'-P-C4' energy: -20.477 flat angles P-C4'-P energy: -11.430 tors. eta vs tors. theta energy: -34.812 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: 9 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -345.811444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.811444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.120048 (E_RNA) where: Base-Base interactions energy: -237.738 where: short stacking energy: -95.267 Base-Backbone interact. energy: -1.361 local terms energy: -107.021394 where: bonds (distance) C4'-P energy: -22.365 bonds (distance) P-C4' energy: -18.833 flat angles C4'-P-C4' energy: -27.709 flat angles P-C4'-P energy: -13.900 tors. eta vs tors. theta energy: -24.214 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -333.910284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.910284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.320831 (E_RNA) where: Base-Base interactions energy: -227.725 where: short stacking energy: -102.366 Base-Backbone interact. energy: -0.107 local terms energy: -106.488883 where: bonds (distance) C4'-P energy: -15.145 bonds (distance) P-C4' energy: -29.252 flat angles C4'-P-C4' energy: -21.959 flat angles P-C4'-P energy: -14.727 tors. eta vs tors. theta energy: -25.406 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -322.512615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.512615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.822374 (E_RNA) where: Base-Base interactions energy: -228.047 where: short stacking energy: -96.963 Base-Backbone interact. energy: -0.031 local terms energy: -94.744515 where: bonds (distance) C4'-P energy: -17.400 bonds (distance) P-C4' energy: -20.949 flat angles C4'-P-C4' energy: -26.142 flat angles P-C4'-P energy: -7.973 tors. eta vs tors. theta energy: -22.280 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: 10 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -409.145063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.145063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.677261 (E_RNA) where: Base-Base interactions energy: -277.620 where: short stacking energy: -126.447 Base-Backbone interact. energy: -0.659 local terms energy: -131.397521 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: -36.379 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: 2, replica: 2 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -413.002767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.002767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.168269 (E_RNA) where: Base-Base interactions energy: -283.339 where: short stacking energy: -124.716 Base-Backbone interact. energy: -0.424 local terms energy: -129.405526 where: bonds (distance) C4'-P energy: -20.011 bonds (distance) P-C4' energy: -23.631 flat angles C4'-P-C4' energy: -26.558 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -36.638 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: 5 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -409.211009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.211009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.334802 (E_RNA) where: Base-Base interactions energy: -276.968 where: short stacking energy: -125.126 Base-Backbone interact. energy: -0.298 local terms energy: -132.068489 where: bonds (distance) C4'-P energy: -19.752 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -27.097 flat angles P-C4'-P energy: -18.433 tors. eta vs tors. theta energy: -38.552 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -391.023483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.023483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.266665 (E_RNA) where: Base-Base interactions energy: -269.715 where: short stacking energy: -113.827 Base-Backbone interact. energy: -0.109 local terms energy: -121.442348 where: bonds (distance) C4'-P energy: -26.944 bonds (distance) P-C4' energy: -21.415 flat angles C4'-P-C4' energy: -21.063 flat angles P-C4'-P energy: -16.142 tors. eta vs tors. theta energy: -35.879 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -393.771058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.771058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.276980 (E_RNA) where: Base-Base interactions energy: -271.748 where: short stacking energy: -115.077 Base-Backbone interact. energy: -0.030 local terms energy: -122.498961 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -22.830 flat angles C4'-P-C4' energy: -26.391 flat angles P-C4'-P energy: -17.365 tors. eta vs tors. theta energy: -31.918 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -368.722722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.722722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.942971 (E_RNA) where: Base-Base interactions energy: -248.770 where: short stacking energy: -110.405 Base-Backbone interact. energy: -0.520 local terms energy: -119.652769 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -19.629 flat angles P-C4'-P energy: -19.203 tors. eta vs tors. theta energy: -32.360 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: 3 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -371.750442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.750442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.315099 (E_RNA) where: Base-Base interactions energy: -257.412 where: short stacking energy: -119.848 Base-Backbone interact. energy: -0.003 local terms energy: -114.899926 where: bonds (distance) C4'-P energy: -22.503 bonds (distance) P-C4' energy: -16.974 flat angles C4'-P-C4' energy: -25.008 flat angles P-C4'-P energy: -17.866 tors. eta vs tors. theta energy: -32.548 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: 8, replica: 9 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -351.066667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.066667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.504618 (E_RNA) where: Base-Base interactions energy: -220.270 where: short stacking energy: -107.743 Base-Backbone interact. energy: -1.257 local terms energy: -129.977131 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -25.081 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -36.878 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -343.278472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.278472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.017947 (E_RNA) where: Base-Base interactions energy: -246.380 where: short stacking energy: -109.861 Base-Backbone interact. energy: -1.289 local terms energy: -96.349508 where: bonds (distance) C4'-P energy: -17.227 bonds (distance) P-C4' energy: -12.524 flat angles C4'-P-C4' energy: -20.877 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: -26.630 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -319.096113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.096113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.180669 (E_RNA) where: Base-Base interactions energy: -225.583 where: short stacking energy: -88.063 Base-Backbone interact. energy: -0.324 local terms energy: -93.273123 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -17.630 flat angles C4'-P-C4' energy: -13.077 flat angles P-C4'-P energy: -15.091 tors. eta vs tors. theta energy: -24.466 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -418.806408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.806408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.043591 (E_RNA) where: Base-Base interactions energy: -278.083 where: short stacking energy: -123.747 Base-Backbone interact. energy: -0.005 local terms energy: -140.956096 where: bonds (distance) C4'-P energy: -29.460 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -27.458 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: -38.092 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -413.766151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.766151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.951071 (E_RNA) where: Base-Base interactions energy: -288.184 where: short stacking energy: -131.139 Base-Backbone interact. energy: -0.125 local terms energy: -125.641971 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -22.170 flat angles C4'-P-C4' energy: -27.840 flat angles P-C4'-P energy: -14.678 tors. eta vs tors. theta energy: -39.708 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -389.803925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.803925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.981490 (E_RNA) where: Base-Base interactions energy: -263.083 where: short stacking energy: -119.969 Base-Backbone interact. energy: -0.328 local terms energy: -126.571086 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -23.288 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -31.435 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: 5 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -398.374315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.374315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.513972 (E_RNA) where: Base-Base interactions energy: -269.358 where: short stacking energy: -126.101 Base-Backbone interact. energy: -0.650 local terms energy: -128.506233 where: bonds (distance) C4'-P energy: -24.158 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -27.058 flat angles P-C4'-P energy: -16.939 tors. eta vs tors. theta energy: -36.690 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: 8 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -382.940627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.940627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.271723 (E_RNA) where: Base-Base interactions energy: -269.574 where: short stacking energy: -118.479 Base-Backbone interact. energy: -0.012 local terms energy: -113.685616 where: bonds (distance) C4'-P energy: -21.475 bonds (distance) P-C4' energy: -13.274 flat angles C4'-P-C4' energy: -26.005 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -33.430 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: 310 Temperature: 1.150000 Total energy: -362.150269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.150269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.375751 (E_RNA) where: Base-Base interactions energy: -251.087 where: short stacking energy: -107.698 Base-Backbone interact. energy: -0.794 local terms energy: -110.494489 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -24.148 flat angles C4'-P-C4' energy: -21.452 flat angles P-C4'-P energy: -15.138 tors. eta vs tors. theta energy: -28.771 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -362.692345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.692345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.739915 (E_RNA) where: Base-Base interactions energy: -252.600 where: short stacking energy: -113.292 Base-Backbone interact. energy: -0.628 local terms energy: -109.511462 where: bonds (distance) C4'-P energy: -16.231 bonds (distance) P-C4' energy: -21.258 flat angles C4'-P-C4' energy: -23.673 flat angles P-C4'-P energy: -13.157 tors. eta vs tors. theta energy: -35.194 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: 3 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -366.332872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.332872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.679347 (E_RNA) where: Base-Base interactions energy: -260.763 where: short stacking energy: -119.049 Base-Backbone interact. energy: 0.200 local terms energy: -106.116365 where: bonds (distance) C4'-P energy: -14.993 bonds (distance) P-C4' energy: -20.302 flat angles C4'-P-C4' energy: -25.319 flat angles P-C4'-P energy: -12.924 tors. eta vs tors. theta energy: -32.579 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: 310 Temperature: 1.300000 Total energy: -345.854043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.854043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.365226 (E_RNA) where: Base-Base interactions energy: -238.030 where: short stacking energy: -99.871 Base-Backbone interact. energy: 0.431 local terms energy: -108.766291 where: bonds (distance) C4'-P energy: -21.823 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -16.839 flat angles P-C4'-P energy: -17.396 tors. eta vs tors. theta energy: -30.378 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: 6 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -345.581670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.581670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.746368 (E_RNA) where: Base-Base interactions energy: -250.415 where: short stacking energy: -111.477 Base-Backbone interact. energy: -0.592 local terms energy: -94.739770 where: bonds (distance) C4'-P energy: -15.147 bonds (distance) P-C4' energy: -21.152 flat angles C4'-P-C4' energy: -18.728 flat angles P-C4'-P energy: -12.353 tors. eta vs tors. theta energy: -27.361 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: 1, replica: 2 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -414.467557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.467557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.735521 (E_RNA) where: Base-Base interactions energy: -277.954 where: short stacking energy: -132.254 Base-Backbone interact. energy: -0.743 local terms energy: -136.038475 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -24.488 flat angles C4'-P-C4' energy: -25.400 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -39.722 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -411.861188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.861188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.178320 (E_RNA) where: Base-Base interactions energy: -276.733 where: short stacking energy: -124.008 Base-Backbone interact. energy: -0.156 local terms energy: -135.288854 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -14.733 tors. eta vs tors. theta energy: -40.325 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -398.468054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.468054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.769409 (E_RNA) where: Base-Base interactions energy: -273.564 where: short stacking energy: -122.677 Base-Backbone interact. energy: -0.078 local terms energy: -125.128156 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -22.006 flat angles C4'-P-C4' energy: -26.967 flat angles P-C4'-P energy: -17.686 tors. eta vs tors. theta energy: -34.523 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -380.554932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.554932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.785018 (E_RNA) where: Base-Base interactions energy: -264.256 where: short stacking energy: -118.906 Base-Backbone interact. energy: -0.262 local terms energy: -116.267172 where: bonds (distance) C4'-P energy: -22.631 bonds (distance) P-C4' energy: -25.291 flat angles C4'-P-C4' energy: -20.257 flat angles P-C4'-P energy: -13.536 tors. eta vs tors. theta energy: -34.553 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -388.402594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.402594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.439656 (E_RNA) where: Base-Base interactions energy: -271.230 where: short stacking energy: -127.297 Base-Backbone interact. energy: -0.344 local terms energy: -117.865227 where: bonds (distance) C4'-P energy: -16.007 bonds (distance) P-C4' energy: -23.455 flat angles C4'-P-C4' energy: -22.422 flat angles P-C4'-P energy: -16.521 tors. eta vs tors. theta energy: -39.461 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -370.644141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.644141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.793100 (E_RNA) where: Base-Base interactions energy: -256.878 where: short stacking energy: -112.923 Base-Backbone interact. energy: 0.166 local terms energy: -114.080738 where: bonds (distance) C4'-P energy: -18.063 bonds (distance) P-C4' energy: -26.469 flat angles C4'-P-C4' energy: -22.154 flat angles P-C4'-P energy: -16.342 tors. eta vs tors. theta energy: -31.054 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: 311 Temperature: 1.200000 Total energy: -356.122008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.122008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.363585 (E_RNA) where: Base-Base interactions energy: -241.266 where: short stacking energy: -105.263 Base-Backbone interact. energy: -0.208 local terms energy: -114.889362 where: bonds (distance) C4'-P energy: -19.424 bonds (distance) P-C4' energy: -19.781 flat angles C4'-P-C4' energy: -25.186 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -33.446 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -348.325082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.325082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.741503 (E_RNA) where: Base-Base interactions energy: -236.461 where: short stacking energy: -99.623 Base-Backbone interact. energy: -0.047 local terms energy: -112.233727 where: bonds (distance) C4'-P energy: -22.862 bonds (distance) P-C4' energy: -16.076 flat angles C4'-P-C4' energy: -23.259 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -29.895 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: 9, replica: 3 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -340.236764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.236764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.518494 (E_RNA) where: Base-Base interactions energy: -242.959 where: short stacking energy: -103.413 Base-Backbone interact. energy: -0.980 local terms energy: -96.579506 where: bonds (distance) C4'-P energy: -17.918 bonds (distance) P-C4' energy: -19.371 flat angles C4'-P-C4' energy: -15.424 flat angles P-C4'-P energy: -14.429 tors. eta vs tors. theta energy: -29.437 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: 6 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -334.065076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.065076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.393124 (E_RNA) where: Base-Base interactions energy: -231.931 where: short stacking energy: -104.638 Base-Backbone interact. energy: -0.009 local terms energy: -102.453551 where: bonds (distance) C4'-P energy: -19.947 bonds (distance) P-C4' energy: -15.429 flat angles C4'-P-C4' energy: -19.503 flat angles P-C4'-P energy: -17.185 tors. eta vs tors. theta energy: -30.390 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -412.909823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.909823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.186070 (E_RNA) where: Base-Base interactions energy: -275.734 where: short stacking energy: -131.206 Base-Backbone interact. energy: 0.242 local terms energy: -137.694167 where: bonds (distance) C4'-P energy: -29.200 bonds (distance) P-C4' energy: -20.805 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -17.207 tors. eta vs tors. theta energy: -41.313 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: 312 Temperature: 0.950000 Total energy: -418.581142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.581142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.770081 (E_RNA) where: Base-Base interactions energy: -285.349 where: short stacking energy: -135.492 Base-Backbone interact. energy: -0.590 local terms energy: -132.830451 where: bonds (distance) C4'-P energy: -22.713 bonds (distance) P-C4' energy: -28.097 flat angles C4'-P-C4' energy: -22.268 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: -40.186 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -407.358086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.358086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.430300 (E_RNA) where: Base-Base interactions energy: -274.522 where: short stacking energy: -130.367 Base-Backbone interact. energy: -0.061 local terms energy: -132.846633 where: bonds (distance) C4'-P energy: -20.594 bonds (distance) P-C4' energy: -27.735 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -18.430 tors. eta vs tors. theta energy: -37.655 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: 4 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -384.882981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.882981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.983366 (E_RNA) where: Base-Base interactions energy: -260.869 where: short stacking energy: -121.112 Base-Backbone interact. energy: -0.022 local terms energy: -124.092414 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -18.334 flat angles C4'-P-C4' energy: -24.908 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -33.840 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: 5, replica: 5 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -383.505148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.505148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.663115 (E_RNA) where: Base-Base interactions energy: -265.009 where: short stacking energy: -117.609 Base-Backbone interact. energy: -0.238 local terms energy: -118.415689 where: bonds (distance) C4'-P energy: -20.442 bonds (distance) P-C4' energy: -23.011 flat angles C4'-P-C4' energy: -25.099 flat angles P-C4'-P energy: -17.105 tors. eta vs tors. theta energy: -32.759 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: 312 Temperature: 1.150000 Total energy: -369.063671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.063671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.877375 (E_RNA) where: Base-Base interactions energy: -247.208 where: short stacking energy: -114.898 Base-Backbone interact. energy: -0.192 local terms energy: -122.477510 where: bonds (distance) C4'-P energy: -22.001 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -28.332 flat angles P-C4'-P energy: -15.148 tors. eta vs tors. theta energy: -33.819 Dist. restrs. and SS energy: 0.814 (S_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: 312 Temperature: 1.200000 Total energy: -363.369294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.369294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.118690 (E_RNA) where: Base-Base interactions energy: -254.188 where: short stacking energy: -107.773 Base-Backbone interact. energy: -0.325 local terms energy: -109.605675 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -20.963 flat angles C4'-P-C4' energy: -23.062 flat angles P-C4'-P energy: -17.920 tors. eta vs tors. theta energy: -28.229 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -337.160173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.160173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.334018 (E_RNA) where: Base-Base interactions energy: -235.871 where: short stacking energy: -91.950 Base-Backbone interact. energy: 0.570 local terms energy: -102.033719 where: bonds (distance) C4'-P energy: -19.488 bonds (distance) P-C4' energy: -14.066 flat angles C4'-P-C4' energy: -24.018 flat angles P-C4'-P energy: -16.004 tors. eta vs tors. theta energy: -28.457 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: 6 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -333.669683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.669683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.898034 (E_RNA) where: Base-Base interactions energy: -227.099 where: short stacking energy: -101.296 Base-Backbone interact. energy: -0.021 local terms energy: -106.778145 where: bonds (distance) C4'-P energy: -12.425 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -26.579 flat angles P-C4'-P energy: -13.050 tors. eta vs tors. theta energy: -31.649 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -328.805612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.805612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.360724 (E_RNA) where: Base-Base interactions energy: -228.321 where: short stacking energy: -101.316 Base-Backbone interact. energy: -0.180 local terms energy: -100.859340 where: bonds (distance) C4'-P energy: -17.141 bonds (distance) P-C4' energy: -18.927 flat angles C4'-P-C4' energy: -21.003 flat angles P-C4'-P energy: -13.505 tors. eta vs tors. theta energy: -30.284 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: 1, replica: 10 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -415.059315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.059315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.173257 (E_RNA) where: Base-Base interactions energy: -280.290 where: short stacking energy: -132.159 Base-Backbone interact. energy: -0.010 local terms energy: -134.872864 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -23.896 flat angles C4'-P-C4' energy: -28.857 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -36.624 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: 8 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -417.551911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.551911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.674396 (E_RNA) where: Base-Base interactions energy: -282.686 where: short stacking energy: -129.126 Base-Backbone interact. energy: -0.090 local terms energy: -134.898272 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -25.964 flat angles C4'-P-C4' energy: -27.153 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -38.874 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: 2 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -404.822618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.822618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.007505 (E_RNA) where: Base-Base interactions energy: -274.354 where: short stacking energy: -123.703 Base-Backbone interact. energy: -0.002 local terms energy: -130.651369 where: bonds (distance) C4'-P energy: -23.785 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -27.573 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: -35.188 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -396.373515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.373515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.494106 (E_RNA) where: Base-Base interactions energy: -268.763 where: short stacking energy: -121.634 Base-Backbone interact. energy: -0.190 local terms energy: -127.541766 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -16.889 flat angles C4'-P-C4' energy: -26.741 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -37.280 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: 4 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -377.555749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.555749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.327950 (E_RNA) where: Base-Base interactions energy: -255.807 where: short stacking energy: -110.332 Base-Backbone interact. energy: -0.077 local terms energy: -122.443780 where: bonds (distance) C4'-P energy: -22.555 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -22.564 flat angles P-C4'-P energy: -15.347 tors. eta vs tors. theta energy: -35.547 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: 6, replica: 7 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -380.923422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.923422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.368247 (E_RNA) where: Base-Base interactions energy: -263.983 where: short stacking energy: -128.295 Base-Backbone interact. energy: -0.037 local terms energy: -117.348455 where: bonds (distance) C4'-P energy: -14.710 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -26.483 flat angles P-C4'-P energy: -10.416 tors. eta vs tors. theta energy: -40.358 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: 9 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -373.868218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.868218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.389901 (E_RNA) where: Base-Base interactions energy: -254.031 where: short stacking energy: -106.104 Base-Backbone interact. energy: -0.016 local terms energy: -120.343079 where: bonds (distance) C4'-P energy: -20.360 bonds (distance) P-C4' energy: -22.478 flat angles C4'-P-C4' energy: -24.594 flat angles P-C4'-P energy: -16.755 tors. eta vs tors. theta energy: -36.155 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: 6 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -369.650253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.650253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.845795 (E_RNA) where: Base-Base interactions energy: -252.894 where: short stacking energy: -100.658 Base-Backbone interact. energy: -0.137 local terms energy: -116.814974 where: bonds (distance) C4'-P energy: -18.126 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -26.936 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: -28.742 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: 9, replica: 1 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -338.349936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.349936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.005708 (E_RNA) where: Base-Base interactions energy: -236.308 where: short stacking energy: -106.827 Base-Backbone interact. energy: -0.668 local terms energy: -102.029385 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -16.925 flat angles C4'-P-C4' energy: -18.939 flat angles P-C4'-P energy: -15.013 tors. eta vs tors. theta energy: -28.847 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: 10, replica: 3 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -334.900579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.900579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.665103 (E_RNA) where: Base-Base interactions energy: -229.431 where: short stacking energy: -104.570 Base-Backbone interact. energy: 0.057 local terms energy: -106.291085 where: bonds (distance) C4'-P energy: -17.700 bonds (distance) P-C4' energy: -18.674 flat angles C4'-P-C4' energy: -20.423 flat angles P-C4'-P energy: -17.893 tors. eta vs tors. theta energy: -31.602 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -418.605048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.605048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.852498 (E_RNA) where: Base-Base interactions energy: -283.461 where: short stacking energy: -127.595 Base-Backbone interact. energy: -0.771 local terms energy: -134.620384 where: bonds (distance) C4'-P energy: -26.187 bonds (distance) P-C4' energy: -24.844 flat angles C4'-P-C4' energy: -27.222 flat angles P-C4'-P energy: -16.789 tors. eta vs tors. theta energy: -39.579 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -417.823191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.823191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.218835 (E_RNA) where: Base-Base interactions energy: -287.832 where: short stacking energy: -126.826 Base-Backbone interact. energy: -0.055 local terms energy: -130.332089 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -22.714 flat angles C4'-P-C4' energy: -25.487 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -40.539 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: 3, replica: 5 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -410.821320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.821320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.003735 (E_RNA) where: Base-Base interactions energy: -272.321 where: short stacking energy: -125.529 Base-Backbone interact. energy: -0.218 local terms energy: -138.463919 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -26.445 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -38.762 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: 2 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -390.585406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.585406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.252751 (E_RNA) where: Base-Base interactions energy: -265.614 where: short stacking energy: -123.387 Base-Backbone interact. energy: 0.324 local terms energy: -125.962332 where: bonds (distance) C4'-P energy: -23.110 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -25.848 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -33.062 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -377.274489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.274489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.833544 (E_RNA) where: Base-Base interactions energy: -269.946 where: short stacking energy: -109.685 Base-Backbone interact. energy: -0.017 local terms energy: -107.869977 where: bonds (distance) C4'-P energy: -19.139 bonds (distance) P-C4' energy: -21.357 flat angles C4'-P-C4' energy: -26.419 flat angles P-C4'-P energy: -11.875 tors. eta vs tors. theta energy: -29.080 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: 6, replica: 4 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -383.971921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.971921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.483324 (E_RNA) where: Base-Base interactions energy: -255.364 where: short stacking energy: -114.370 Base-Backbone interact. energy: -0.311 local terms energy: -128.808976 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -23.456 flat angles C4'-P-C4' energy: -24.831 flat angles P-C4'-P energy: -16.650 tors. eta vs tors. theta energy: -37.136 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -365.991151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.991151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.239460 (E_RNA) where: Base-Base interactions energy: -251.195 where: short stacking energy: -114.061 Base-Backbone interact. energy: -0.038 local terms energy: -115.006980 where: bonds (distance) C4'-P energy: -18.755 bonds (distance) P-C4' energy: -21.006 flat angles C4'-P-C4' energy: -23.440 flat angles P-C4'-P energy: -17.534 tors. eta vs tors. theta energy: -34.272 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: 9 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -355.812521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.812521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.961408 (E_RNA) where: Base-Base interactions energy: -239.476 where: short stacking energy: -107.823 Base-Backbone interact. energy: -2.381 local terms energy: -114.104947 where: bonds (distance) C4'-P energy: -17.375 bonds (distance) P-C4' energy: -23.550 flat angles C4'-P-C4' energy: -22.452 flat angles P-C4'-P energy: -17.523 tors. eta vs tors. theta energy: -33.205 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -348.253988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.253988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.035378 (E_RNA) where: Base-Base interactions energy: -234.500 where: short stacking energy: -102.597 Base-Backbone interact. energy: -0.633 local terms energy: -113.902005 where: bonds (distance) C4'-P energy: -18.254 bonds (distance) P-C4' energy: -22.056 flat angles C4'-P-C4' energy: -24.903 flat angles P-C4'-P energy: -14.085 tors. eta vs tors. theta energy: -34.604 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -320.475332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.475332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.755122 (E_RNA) where: Base-Base interactions energy: -221.433 where: short stacking energy: -96.429 Base-Backbone interact. energy: -0.149 local terms energy: -100.173801 where: bonds (distance) C4'-P energy: -17.513 bonds (distance) P-C4' energy: -21.675 flat angles C4'-P-C4' energy: -21.344 flat angles P-C4'-P energy: -14.056 tors. eta vs tors. theta energy: -25.587 Dist. restrs. and SS energy: 1.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -415.318243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.318243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.318733 (E_RNA) where: Base-Base interactions energy: -285.700 where: short stacking energy: -125.484 Base-Backbone interact. energy: -0.290 local terms energy: -129.328907 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -22.875 flat angles C4'-P-C4' energy: -23.996 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -36.315 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: 315 Temperature: 0.950000 Total energy: -404.288046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.288046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.458296 (E_RNA) where: Base-Base interactions energy: -270.053 where: short stacking energy: -122.949 Base-Backbone interact. energy: -0.127 local terms energy: -134.278443 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -28.830 flat angles C4'-P-C4' energy: -24.148 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -36.262 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: 315 Temperature: 1.000000 Total energy: -404.721614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.721614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.904934 (E_RNA) where: Base-Base interactions energy: -276.952 where: short stacking energy: -129.391 Base-Backbone interact. energy: 0.580 local terms energy: -128.533197 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -21.154 flat angles C4'-P-C4' energy: -27.345 flat angles P-C4'-P energy: -20.810 tors. eta vs tors. theta energy: -38.185 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -385.801090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.801090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.993438 (E_RNA) where: Base-Base interactions energy: -268.134 where: short stacking energy: -120.136 Base-Backbone interact. energy: -0.596 local terms energy: -117.263375 where: bonds (distance) C4'-P energy: -16.795 bonds (distance) P-C4' energy: -19.914 flat angles C4'-P-C4' energy: -25.367 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -34.856 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: 2 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -382.226078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.226078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.427229 (E_RNA) where: Base-Base interactions energy: -257.726 where: short stacking energy: -112.414 Base-Backbone interact. energy: -0.048 local terms energy: -124.652568 where: bonds (distance) C4'-P energy: -20.173 bonds (distance) P-C4' energy: -24.464 flat angles C4'-P-C4' energy: -24.833 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -35.672 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -378.263311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.263311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.530327 (E_RNA) where: Base-Base interactions energy: -264.190 where: short stacking energy: -113.076 Base-Backbone interact. energy: -0.137 local terms energy: -114.203132 where: bonds (distance) C4'-P energy: -16.708 bonds (distance) P-C4' energy: -21.850 flat angles C4'-P-C4' energy: -26.453 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -30.308 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: 6 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -352.058718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.058718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.164937 (E_RNA) where: Base-Base interactions energy: -247.830 where: short stacking energy: -102.140 Base-Backbone interact. energy: -0.400 local terms energy: -103.935144 where: bonds (distance) C4'-P energy: -19.170 bonds (distance) P-C4' energy: -16.877 flat angles C4'-P-C4' energy: -21.460 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -27.459 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: 9 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -348.814895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.814895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.942774 (E_RNA) where: Base-Base interactions energy: -252.560 where: short stacking energy: -101.932 Base-Backbone interact. energy: -0.088 local terms energy: -96.294546 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -11.568 flat angles C4'-P-C4' energy: -25.904 flat angles P-C4'-P energy: -11.056 tors. eta vs tors. theta energy: -25.859 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -353.700809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.700809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.086427 (E_RNA) where: Base-Base interactions energy: -243.762 where: short stacking energy: -106.227 Base-Backbone interact. energy: -0.772 local terms energy: -109.552545 where: bonds (distance) C4'-P energy: -16.337 bonds (distance) P-C4' energy: -20.453 flat angles C4'-P-C4' energy: -23.017 flat angles P-C4'-P energy: -15.000 tors. eta vs tors. theta energy: -34.745 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -322.274460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.274460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.390748 (E_RNA) where: Base-Base interactions energy: -224.027 where: short stacking energy: -91.239 Base-Backbone interact. energy: -0.313 local terms energy: -98.051382 where: bonds (distance) C4'-P energy: -21.443 bonds (distance) P-C4' energy: -15.419 flat angles C4'-P-C4' energy: -22.362 flat angles P-C4'-P energy: -12.625 tors. eta vs tors. theta energy: -26.202 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -420.355256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.355256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.528304 (E_RNA) where: Base-Base interactions energy: -285.646 where: short stacking energy: -134.480 Base-Backbone interact. energy: -1.072 local terms energy: -133.810555 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -28.296 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -38.030 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -405.045601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.045601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.208142 (E_RNA) where: Base-Base interactions energy: -274.618 where: short stacking energy: -131.366 Base-Backbone interact. energy: -0.179 local terms energy: -130.411108 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -16.509 tors. eta vs tors. theta energy: -35.883 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: 8 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -407.312294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.312294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.773294 (E_RNA) where: Base-Base interactions energy: -278.506 where: short stacking energy: -134.317 Base-Backbone interact. energy: -0.396 local terms energy: -128.871546 where: bonds (distance) C4'-P energy: -21.269 bonds (distance) P-C4' energy: -17.333 flat angles C4'-P-C4' energy: -27.201 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -42.311 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: 4, replica: 7 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -388.656061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.656061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.744216 (E_RNA) where: Base-Base interactions energy: -270.597 where: short stacking energy: -116.947 Base-Backbone interact. energy: -0.610 local terms energy: -117.536605 where: bonds (distance) C4'-P energy: -17.806 bonds (distance) P-C4' energy: -20.007 flat angles C4'-P-C4' energy: -25.984 flat angles P-C4'-P energy: -15.836 tors. eta vs tors. theta energy: -37.904 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: 4 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -392.029076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.029076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.252676 (E_RNA) where: Base-Base interactions energy: -269.465 where: short stacking energy: -113.343 Base-Backbone interact. energy: 0.042 local terms energy: -122.829894 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -18.514 flat angles C4'-P-C4' energy: -29.286 flat angles P-C4'-P energy: -17.711 tors. eta vs tors. theta energy: -36.566 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: 2 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -373.598405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.598405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.734097 (E_RNA) where: Base-Base interactions energy: -267.773 where: short stacking energy: -104.577 Base-Backbone interact. energy: -1.150 local terms energy: -104.810794 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -15.358 flat angles C4'-P-C4' energy: -24.475 flat angles P-C4'-P energy: -16.929 tors. eta vs tors. theta energy: -28.314 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: 6 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -355.344300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.344300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.415582 (E_RNA) where: Base-Base interactions energy: -254.617 where: short stacking energy: -114.201 Base-Backbone interact. energy: -0.252 local terms energy: -100.546431 where: bonds (distance) C4'-P energy: -21.690 bonds (distance) P-C4' energy: -18.134 flat angles C4'-P-C4' energy: -20.188 flat angles P-C4'-P energy: -12.701 tors. eta vs tors. theta energy: -27.833 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -354.120591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.120591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.329907 (E_RNA) where: Base-Base interactions energy: -231.311 where: short stacking energy: -94.824 Base-Backbone interact. energy: -0.285 local terms energy: -122.734281 where: bonds (distance) C4'-P energy: -22.460 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -26.156 flat angles P-C4'-P energy: -17.497 tors. eta vs tors. theta energy: -32.685 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: 3 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -349.521052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.521052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.934458 (E_RNA) where: Base-Base interactions energy: -247.320 where: short stacking energy: -106.655 Base-Backbone interact. energy: 1.305 local terms energy: -103.919150 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -15.631 flat angles C4'-P-C4' energy: -18.347 flat angles P-C4'-P energy: -16.364 tors. eta vs tors. theta energy: -30.161 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -346.263497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.263497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.383219 (E_RNA) where: Base-Base interactions energy: -247.850 where: short stacking energy: -113.691 Base-Backbone interact. energy: -0.133 local terms energy: -98.400084 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -20.000 flat angles C4'-P-C4' energy: -21.318 flat angles P-C4'-P energy: -7.306 tors. eta vs tors. theta energy: -27.752 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: 10 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -410.576598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.576598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.610719 (E_RNA) where: Base-Base interactions energy: -271.143 where: short stacking energy: -122.170 Base-Backbone interact. energy: -1.017 local terms energy: -138.450557 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -28.052 flat angles C4'-P-C4' energy: -27.350 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -36.805 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: 5 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -411.171563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.171563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.405436 (E_RNA) where: Base-Base interactions energy: -273.469 where: short stacking energy: -132.553 Base-Backbone interact. energy: -0.582 local terms energy: -137.354397 where: bonds (distance) C4'-P energy: -23.073 bonds (distance) P-C4' energy: -26.069 flat angles C4'-P-C4' energy: -26.751 flat angles P-C4'-P energy: -19.866 tors. eta vs tors. theta energy: -41.596 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: 317 Temperature: 1.000000 Total energy: -408.683047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.683047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.105328 (E_RNA) where: Base-Base interactions energy: -278.906 where: short stacking energy: -122.598 Base-Backbone interact. energy: -0.567 local terms energy: -129.632438 where: bonds (distance) C4'-P energy: -20.764 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -38.402 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -393.107873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.107873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.210941 (E_RNA) where: Base-Base interactions energy: -268.544 where: short stacking energy: -119.628 Base-Backbone interact. energy: -0.009 local terms energy: -124.657839 where: bonds (distance) C4'-P energy: -22.609 bonds (distance) P-C4' energy: -29.028 flat angles C4'-P-C4' energy: -25.833 flat angles P-C4'-P energy: -13.035 tors. eta vs tors. theta energy: -34.154 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -384.206238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.206238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.243251 (E_RNA) where: Base-Base interactions energy: -257.694 where: short stacking energy: -113.459 Base-Backbone interact. energy: -1.157 local terms energy: -125.392025 where: bonds (distance) C4'-P energy: -20.395 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -13.983 tors. eta vs tors. theta energy: -38.236 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: 6 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -384.166001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.166001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.368758 (E_RNA) where: Base-Base interactions energy: -266.932 where: short stacking energy: -121.600 Base-Backbone interact. energy: -0.297 local terms energy: -117.139695 where: bonds (distance) C4'-P energy: -19.384 bonds (distance) P-C4' energy: -23.481 flat angles C4'-P-C4' energy: -22.881 flat angles P-C4'-P energy: -15.063 tors. eta vs tors. theta energy: -36.331 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -373.576935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.576935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.199236 (E_RNA) where: Base-Base interactions energy: -265.633 where: short stacking energy: -114.917 Base-Backbone interact. energy: -0.775 local terms energy: -107.790912 where: bonds (distance) C4'-P energy: -16.563 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -23.677 flat angles P-C4'-P energy: -16.340 tors. eta vs tors. theta energy: -32.849 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -336.035505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.035505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.203406 (E_RNA) where: Base-Base interactions energy: -233.718 where: short stacking energy: -110.360 Base-Backbone interact. energy: -0.023 local terms energy: -103.462474 where: bonds (distance) C4'-P energy: -19.498 bonds (distance) P-C4' energy: -12.177 flat angles C4'-P-C4' energy: -27.408 flat angles P-C4'-P energy: -13.604 tors. eta vs tors. theta energy: -30.775 Dist. restrs. and SS energy: 1.168 (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: 9 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -342.112320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.112320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.507947 (E_RNA) where: Base-Base interactions energy: -234.628 where: short stacking energy: -105.161 Base-Backbone interact. energy: 0.384 local terms energy: -108.263657 where: bonds (distance) C4'-P energy: -16.072 bonds (distance) P-C4' energy: -28.380 flat angles C4'-P-C4' energy: -22.460 flat angles P-C4'-P energy: -13.500 tors. eta vs tors. theta energy: -27.852 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: 317 Temperature: 1.350000 Total energy: -350.165590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.165590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.641422 (E_RNA) where: Base-Base interactions energy: -241.749 where: short stacking energy: -103.279 Base-Backbone interact. energy: -0.305 local terms energy: -108.588163 where: bonds (distance) C4'-P energy: -16.311 bonds (distance) P-C4' energy: -19.714 flat angles C4'-P-C4' energy: -25.912 flat angles P-C4'-P energy: -15.207 tors. eta vs tors. theta energy: -31.444 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -418.718070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.718070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.846775 (E_RNA) where: Base-Base interactions energy: -285.564 where: short stacking energy: -131.771 Base-Backbone interact. energy: -0.252 local terms energy: -133.030891 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -20.817 flat angles C4'-P-C4' energy: -27.102 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -39.295 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -403.855000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.855000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.066175 (E_RNA) where: Base-Base interactions energy: -288.961 where: short stacking energy: -124.921 Base-Backbone interact. energy: -0.007 local terms energy: -115.097800 where: bonds (distance) C4'-P energy: -14.237 bonds (distance) P-C4' energy: -22.456 flat angles C4'-P-C4' energy: -26.414 flat angles P-C4'-P energy: -17.431 tors. eta vs tors. theta energy: -34.560 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -404.971239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.971239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.414805 (E_RNA) where: Base-Base interactions energy: -281.811 where: short stacking energy: -121.215 Base-Backbone interact. energy: -0.253 local terms energy: -123.350380 where: bonds (distance) C4'-P energy: -24.266 bonds (distance) P-C4' energy: -22.036 flat angles C4'-P-C4' energy: -23.323 flat angles P-C4'-P energy: -18.438 tors. eta vs tors. theta energy: -35.288 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: 4, replica: 4 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -391.090772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.090772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.346887 (E_RNA) where: Base-Base interactions energy: -270.722 where: short stacking energy: -111.290 Base-Backbone interact. energy: -1.611 local terms energy: -119.014684 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -23.982 flat angles P-C4'-P energy: -10.504 tors. eta vs tors. theta energy: -35.614 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: 6 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -390.736534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.736534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.784771 (E_RNA) where: Base-Base interactions energy: -274.502 where: short stacking energy: -114.872 Base-Backbone interact. energy: -0.008 local terms energy: -116.274696 where: bonds (distance) C4'-P energy: -19.595 bonds (distance) P-C4' energy: -26.576 flat angles C4'-P-C4' energy: -23.404 flat angles P-C4'-P energy: -15.034 tors. eta vs tors. theta energy: -31.667 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: 318 Temperature: 1.150000 Total energy: -366.597952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.597952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.705115 (E_RNA) where: Base-Base interactions energy: -259.146 where: short stacking energy: -114.011 Base-Backbone interact. energy: -0.018 local terms energy: -107.541179 where: bonds (distance) C4'-P energy: -23.479 bonds (distance) P-C4' energy: -20.690 flat angles C4'-P-C4' energy: -22.104 flat angles P-C4'-P energy: -10.854 tors. eta vs tors. theta energy: -30.415 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: 3 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -371.575883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.575883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.977719 (E_RNA) where: Base-Base interactions energy: -250.531 where: short stacking energy: -111.009 Base-Backbone interact. energy: -1.080 local terms energy: -120.366519 where: bonds (distance) C4'-P energy: -21.988 bonds (distance) P-C4' energy: -27.843 flat angles C4'-P-C4' energy: -20.984 flat angles P-C4'-P energy: -14.512 tors. eta vs tors. theta energy: -35.040 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: 318 Temperature: 1.250000 Total energy: -365.025670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.025670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.587042 (E_RNA) where: Base-Base interactions energy: -243.256 where: short stacking energy: -104.097 Base-Backbone interact. energy: -0.014 local terms energy: -122.317733 where: bonds (distance) C4'-P energy: -22.195 bonds (distance) P-C4' energy: -22.865 flat angles C4'-P-C4' energy: -26.580 flat angles P-C4'-P energy: -16.734 tors. eta vs tors. theta energy: -33.944 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -339.834306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.834306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.991530 (E_RNA) where: Base-Base interactions energy: -234.889 where: short stacking energy: -98.916 Base-Backbone interact. energy: -0.106 local terms energy: -104.996102 where: bonds (distance) C4'-P energy: -17.940 bonds (distance) P-C4' energy: -15.631 flat angles C4'-P-C4' energy: -21.692 flat angles P-C4'-P energy: -15.651 tors. eta vs tors. theta energy: -34.082 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: 9 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -332.274802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.274802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.918325 (E_RNA) where: Base-Base interactions energy: -228.763 where: short stacking energy: -87.885 Base-Backbone interact. energy: -0.895 local terms energy: -103.260698 where: bonds (distance) C4'-P energy: -20.012 bonds (distance) P-C4' energy: -20.338 flat angles C4'-P-C4' energy: -19.595 flat angles P-C4'-P energy: -16.105 tors. eta vs tors. theta energy: -27.211 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -414.362403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.362403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.412451 (E_RNA) where: Base-Base interactions energy: -280.299 where: short stacking energy: -123.745 Base-Backbone interact. energy: -0.001 local terms energy: -134.111987 where: bonds (distance) C4'-P energy: -27.333 bonds (distance) P-C4' energy: -24.274 flat angles C4'-P-C4' energy: -27.152 flat angles P-C4'-P energy: -17.197 tors. eta vs tors. theta energy: -38.157 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -407.702816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.702816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.041925 (E_RNA) where: Base-Base interactions energy: -271.344 where: short stacking energy: -125.153 Base-Backbone interact. energy: -0.239 local terms energy: -136.459184 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -25.505 flat angles C4'-P-C4' energy: -24.811 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -40.339 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -403.272242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.272242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.304087 (E_RNA) where: Base-Base interactions energy: -271.058 where: short stacking energy: -120.339 Base-Backbone interact. energy: -0.179 local terms energy: -132.066731 where: bonds (distance) C4'-P energy: -24.688 bonds (distance) P-C4' energy: -24.549 flat angles C4'-P-C4' energy: -27.753 flat angles P-C4'-P energy: -17.885 tors. eta vs tors. theta energy: -37.192 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: 4 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -397.568150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.568150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.626093 (E_RNA) where: Base-Base interactions energy: -277.915 where: short stacking energy: -133.613 Base-Backbone interact. energy: 2.586 local terms energy: -122.297272 where: bonds (distance) C4'-P energy: -20.306 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -23.797 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -34.190 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: 319 Temperature: 1.100000 Total energy: -387.928032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.928032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.124013 (E_RNA) where: Base-Base interactions energy: -267.255 where: short stacking energy: -117.211 Base-Backbone interact. energy: 1.277 local terms energy: -122.146777 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -21.181 flat angles C4'-P-C4' energy: -23.990 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -34.479 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: 319 Temperature: 1.150000 Total energy: -375.848233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.848233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.959894 (E_RNA) where: Base-Base interactions energy: -253.564 where: short stacking energy: -111.399 Base-Backbone interact. energy: -0.579 local terms energy: -121.817261 where: bonds (distance) C4'-P energy: -20.502 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -24.371 flat angles P-C4'-P energy: -17.106 tors. eta vs tors. theta energy: -36.408 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: 7 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -361.837503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.837503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.945992 (E_RNA) where: Base-Base interactions energy: -245.763 where: short stacking energy: -107.210 Base-Backbone interact. energy: -0.218 local terms energy: -115.964931 where: bonds (distance) C4'-P energy: -19.439 bonds (distance) P-C4' energy: -21.061 flat angles C4'-P-C4' energy: -22.814 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -34.442 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: 1 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -344.192453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.192453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.357565 (E_RNA) where: Base-Base interactions energy: -237.822 where: short stacking energy: -100.491 Base-Backbone interact. energy: -0.459 local terms energy: -106.077071 where: bonds (distance) C4'-P energy: -12.866 bonds (distance) P-C4' energy: -21.430 flat angles C4'-P-C4' energy: -23.674 flat angles P-C4'-P energy: -16.099 tors. eta vs tors. theta energy: -32.008 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: 319 Temperature: 1.300000 Total energy: -361.803607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.803607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.257403 (E_RNA) where: Base-Base interactions energy: -245.008 where: short stacking energy: -105.476 Base-Backbone interact. energy: 1.045 local terms energy: -118.294668 where: bonds (distance) C4'-P energy: -18.887 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -22.930 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -33.189 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -338.515986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.515986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.759557 (E_RNA) where: Base-Base interactions energy: -229.599 where: short stacking energy: -93.781 Base-Backbone interact. energy: -0.856 local terms energy: -108.304724 where: bonds (distance) C4'-P energy: -21.019 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -23.186 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -26.489 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: 8 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -414.859646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.859646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.978416 (E_RNA) where: Base-Base interactions energy: -282.045 where: short stacking energy: -123.705 Base-Backbone interact. energy: -0.132 local terms energy: -132.801904 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -22.699 flat angles C4'-P-C4' energy: -24.861 flat angles P-C4'-P energy: -19.895 tors. eta vs tors. theta energy: -39.419 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: 5 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -412.527423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.527423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.671875 (E_RNA) where: Base-Base interactions energy: -282.739 where: short stacking energy: -136.754 Base-Backbone interact. energy: -0.295 local terms energy: -129.638286 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -23.582 flat angles C4'-P-C4' energy: -24.934 flat angles P-C4'-P energy: -19.531 tors. eta vs tors. theta energy: -37.878 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -411.244488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.244488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.459398 (E_RNA) where: Base-Base interactions energy: -279.642 where: short stacking energy: -124.839 Base-Backbone interact. energy: -0.011 local terms energy: -131.806665 where: bonds (distance) C4'-P energy: -18.628 bonds (distance) P-C4' energy: -23.386 flat angles C4'-P-C4' energy: -28.147 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -39.070 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -408.313341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.313341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.874366 (E_RNA) where: Base-Base interactions energy: -270.046 where: short stacking energy: -123.797 Base-Backbone interact. energy: -1.883 local terms energy: -136.946001 where: bonds (distance) C4'-P energy: -20.001 bonds (distance) P-C4' energy: -29.347 flat angles C4'-P-C4' energy: -27.004 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -38.811 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -397.372123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.372123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.851530 (E_RNA) where: Base-Base interactions energy: -277.534 where: short stacking energy: -120.644 Base-Backbone interact. energy: -0.045 local terms energy: -120.272515 where: bonds (distance) C4'-P energy: -10.421 bonds (distance) P-C4' energy: -23.681 flat angles C4'-P-C4' energy: -25.181 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -38.362 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -369.163751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.163751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.187006 (E_RNA) where: Base-Base interactions energy: -250.426 where: short stacking energy: -111.756 Base-Backbone interact. energy: -0.110 local terms energy: -118.651650 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -21.749 flat angles C4'-P-C4' energy: -25.937 flat angles P-C4'-P energy: -16.503 tors. eta vs tors. theta energy: -29.212 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: 7 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -357.131426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.131426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.838622 (E_RNA) where: Base-Base interactions energy: -250.117 where: short stacking energy: -113.533 Base-Backbone interact. energy: -0.005 local terms energy: -107.716979 where: bonds (distance) C4'-P energy: -16.102 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -23.928 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -29.153 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -346.605230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.605230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.587322 (E_RNA) where: Base-Base interactions energy: -235.735 where: short stacking energy: -107.743 Base-Backbone interact. energy: 0.329 local terms energy: -112.180719 where: bonds (distance) C4'-P energy: -23.496 bonds (distance) P-C4' energy: -21.728 flat angles C4'-P-C4' energy: -25.340 flat angles P-C4'-P energy: -16.253 tors. eta vs tors. theta energy: -25.363 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -354.694328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.694328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.109096 (E_RNA) where: Base-Base interactions energy: -241.376 where: short stacking energy: -104.851 Base-Backbone interact. energy: 0.689 local terms energy: -114.422157 where: bonds (distance) C4'-P energy: -20.287 bonds (distance) P-C4' energy: -17.578 flat angles C4'-P-C4' energy: -24.662 flat angles P-C4'-P energy: -18.607 tors. eta vs tors. theta energy: -33.289 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -338.886917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.886917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.296704 (E_RNA) where: Base-Base interactions energy: -229.706 where: short stacking energy: -106.790 Base-Backbone interact. energy: 2.036 local terms energy: -111.626297 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -21.169 flat angles C4'-P-C4' energy: -18.502 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -31.992 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: 1, replica: 8 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -422.351571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.351571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.486666 (E_RNA) where: Base-Base interactions energy: -286.745 where: short stacking energy: -123.234 Base-Backbone interact. energy: -0.008 local terms energy: -135.734038 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -26.049 flat angles C4'-P-C4' energy: -26.545 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -39.969 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -408.787600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.787600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.244559 (E_RNA) where: Base-Base interactions energy: -287.306 where: short stacking energy: -127.861 Base-Backbone interact. energy: -0.003 local terms energy: -121.935620 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -15.157 flat angles C4'-P-C4' energy: -25.188 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -37.518 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -403.872546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.872546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.025943 (E_RNA) where: Base-Base interactions energy: -276.543 where: short stacking energy: -120.211 Base-Backbone interact. energy: 0.743 local terms energy: -128.225280 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -33.562 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -385.052219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.052219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.223754 (E_RNA) where: Base-Base interactions energy: -259.290 where: short stacking energy: -121.363 Base-Backbone interact. energy: -0.051 local terms energy: -125.882796 where: bonds (distance) C4'-P energy: -17.897 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -26.536 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -32.740 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: 6 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -384.549547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.549547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.708232 (E_RNA) where: Base-Base interactions energy: -255.990 where: short stacking energy: -117.949 Base-Backbone interact. energy: -0.183 local terms energy: -128.534898 where: bonds (distance) C4'-P energy: -22.481 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -22.949 flat angles P-C4'-P energy: -18.715 tors. eta vs tors. theta energy: -36.913 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: 321 Temperature: 1.150000 Total energy: -361.868002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.868002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.128480 (E_RNA) where: Base-Base interactions energy: -252.130 where: short stacking energy: -113.205 Base-Backbone interact. energy: -0.126 local terms energy: -109.872455 where: bonds (distance) C4'-P energy: -20.899 bonds (distance) P-C4' energy: -17.028 flat angles C4'-P-C4' energy: -22.838 flat angles P-C4'-P energy: -16.073 tors. eta vs tors. theta energy: -33.034 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: 3 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -370.517702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.517702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.710879 (E_RNA) where: Base-Base interactions energy: -248.628 where: short stacking energy: -103.005 Base-Backbone interact. energy: -0.248 local terms energy: -121.834908 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -22.279 flat angles C4'-P-C4' energy: -21.224 flat angles P-C4'-P energy: -18.579 tors. eta vs tors. theta energy: -33.385 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -354.298316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.298316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.363108 (E_RNA) where: Base-Base interactions energy: -240.449 where: short stacking energy: -102.366 Base-Backbone interact. energy: -0.319 local terms energy: -113.594657 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -23.292 flat angles P-C4'-P energy: -16.040 tors. eta vs tors. theta energy: -30.990 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: 2 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -353.645373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.645373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.860890 (E_RNA) where: Base-Base interactions energy: -242.920 where: short stacking energy: -105.568 Base-Backbone interact. energy: -0.516 local terms energy: -110.425371 where: bonds (distance) C4'-P energy: -13.508 bonds (distance) P-C4' energy: -20.941 flat angles C4'-P-C4' energy: -24.787 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -31.570 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: 10, replica: 9 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -329.499826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.499826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.547947 (E_RNA) where: Base-Base interactions energy: -229.133 where: short stacking energy: -100.954 Base-Backbone interact. energy: -0.407 local terms energy: -100.007807 where: bonds (distance) C4'-P energy: -18.944 bonds (distance) P-C4' energy: -17.944 flat angles C4'-P-C4' energy: -19.619 flat angles P-C4'-P energy: -16.054 tors. eta vs tors. theta energy: -27.446 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: 1, replica: 10 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -423.268427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.268427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.627654 (E_RNA) where: Base-Base interactions energy: -286.413 where: short stacking energy: -129.668 Base-Backbone interact. energy: -0.023 local terms energy: -137.191443 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -24.893 flat angles C4'-P-C4' energy: -27.536 flat angles P-C4'-P energy: -18.860 tors. eta vs tors. theta energy: -40.670 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -409.954499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.954499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.089531 (E_RNA) where: Base-Base interactions energy: -275.043 where: short stacking energy: -124.152 Base-Backbone interact. energy: -0.214 local terms energy: -134.832278 where: bonds (distance) C4'-P energy: -22.655 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -38.455 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: 322 Temperature: 1.000000 Total energy: -402.434889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.434889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.053164 (E_RNA) where: Base-Base interactions energy: -276.423 where: short stacking energy: -127.567 Base-Backbone interact. energy: -0.212 local terms energy: -126.417889 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -21.597 flat angles C4'-P-C4' energy: -23.931 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -39.216 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: 4, replica: 5 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -380.941599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.941599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.044504 (E_RNA) where: Base-Base interactions energy: -262.517 where: short stacking energy: -108.897 Base-Backbone interact. energy: -0.201 local terms energy: -118.326438 where: bonds (distance) C4'-P energy: -18.722 bonds (distance) P-C4' energy: -22.737 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -17.540 tors. eta vs tors. theta energy: -30.895 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -380.979750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.979750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.993413 (E_RNA) where: Base-Base interactions energy: -261.365 where: short stacking energy: -104.114 Base-Backbone interact. energy: -0.126 local terms energy: -119.502171 where: bonds (distance) C4'-P energy: -22.035 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -23.843 flat angles P-C4'-P energy: -15.297 tors. eta vs tors. theta energy: -33.465 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: 6, replica: 7 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -361.170300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.170300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.516058 (E_RNA) where: Base-Base interactions energy: -235.053 where: short stacking energy: -100.664 Base-Backbone interact. energy: -1.063 local terms energy: -125.400200 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -21.534 flat angles P-C4'-P energy: -19.422 tors. eta vs tors. theta energy: -32.866 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: 1 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -372.534804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.534804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.634948 (E_RNA) where: Base-Base interactions energy: -254.142 where: short stacking energy: -109.552 Base-Backbone interact. energy: -0.004 local terms energy: -118.489044 where: bonds (distance) C4'-P energy: -19.268 bonds (distance) P-C4' energy: -21.892 flat angles C4'-P-C4' energy: -25.721 flat angles P-C4'-P energy: -15.815 tors. eta vs tors. theta energy: -35.794 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: 3 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -329.810460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.810460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.145139 (E_RNA) where: Base-Base interactions energy: -237.147 where: short stacking energy: -104.208 Base-Backbone interact. energy: -0.053 local terms energy: -92.944980 where: bonds (distance) C4'-P energy: -16.855 bonds (distance) P-C4' energy: -15.094 flat angles C4'-P-C4' energy: -17.404 flat angles P-C4'-P energy: -14.068 tors. eta vs tors. theta energy: -29.525 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -324.957962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.957962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.788303 (E_RNA) where: Base-Base interactions energy: -238.751 where: short stacking energy: -110.725 Base-Backbone interact. energy: -1.269 local terms energy: -85.768289 where: bonds (distance) C4'-P energy: -10.788 bonds (distance) P-C4' energy: -17.044 flat angles C4'-P-C4' energy: -20.036 flat angles P-C4'-P energy: -13.039 tors. eta vs tors. theta energy: -24.861 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -337.187745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.187745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.451757 (E_RNA) where: Base-Base interactions energy: -241.558 where: short stacking energy: -100.550 Base-Backbone interact. energy: -0.260 local terms energy: -95.633800 where: bonds (distance) C4'-P energy: -19.369 bonds (distance) P-C4' energy: -13.315 flat angles C4'-P-C4' energy: -27.259 flat angles P-C4'-P energy: -9.047 tors. eta vs tors. theta energy: -26.644 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -430.817894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.817894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.998319 (E_RNA) where: Base-Base interactions energy: -291.076 where: short stacking energy: -136.580 Base-Backbone interact. energy: -0.292 local terms energy: -139.630259 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -29.469 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -38.501 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -415.287661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.287661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.668909 (E_RNA) where: Base-Base interactions energy: -281.052 where: short stacking energy: -129.946 Base-Backbone interact. energy: 1.564 local terms energy: -136.180212 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -20.938 flat angles C4'-P-C4' energy: -29.702 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -39.685 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: 8 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -404.489538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.489538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.573770 (E_RNA) where: Base-Base interactions energy: -283.015 where: short stacking energy: -126.336 Base-Backbone interact. energy: 0.564 local terms energy: -122.122043 where: bonds (distance) C4'-P energy: -18.943 bonds (distance) P-C4' energy: -19.722 flat angles C4'-P-C4' energy: -27.467 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -35.585 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -382.556840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.556840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.089412 (E_RNA) where: Base-Base interactions energy: -267.181 where: short stacking energy: -114.100 Base-Backbone interact. energy: -0.372 local terms energy: -115.535790 where: bonds (distance) C4'-P energy: -19.655 bonds (distance) P-C4' energy: -20.480 flat angles C4'-P-C4' energy: -23.172 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -32.389 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: 5, replica: 5 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -385.580648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.580648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.067827 (E_RNA) where: Base-Base interactions energy: -259.558 where: short stacking energy: -114.312 Base-Backbone interact. energy: -0.001 local terms energy: -126.508014 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -26.542 flat angles P-C4'-P energy: -18.925 tors. eta vs tors. theta energy: -33.923 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -393.936064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.936064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.271199 (E_RNA) where: Base-Base interactions energy: -273.587 where: short stacking energy: -128.707 Base-Backbone interact. energy: -0.620 local terms energy: -120.064331 where: bonds (distance) C4'-P energy: -20.093 bonds (distance) P-C4' energy: -18.625 flat angles C4'-P-C4' energy: -25.885 flat angles P-C4'-P energy: -16.068 tors. eta vs tors. theta energy: -39.393 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -365.537228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.537228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.005495 (E_RNA) where: Base-Base interactions energy: -244.185 where: short stacking energy: -103.000 Base-Backbone interact. energy: -0.015 local terms energy: -121.806101 where: bonds (distance) C4'-P energy: -24.945 bonds (distance) P-C4' energy: -26.052 flat angles C4'-P-C4' energy: -22.974 flat angles P-C4'-P energy: -17.243 tors. eta vs tors. theta energy: -30.592 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -362.256023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.256023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.453546 (E_RNA) where: Base-Base interactions energy: -254.192 where: short stacking energy: -110.778 Base-Backbone interact. energy: -0.093 local terms energy: -108.167970 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -23.212 flat angles C4'-P-C4' energy: -20.723 flat angles P-C4'-P energy: -11.218 tors. eta vs tors. theta energy: -32.078 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -323.915033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.915033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.167042 (E_RNA) where: Base-Base interactions energy: -224.029 where: short stacking energy: -85.860 Base-Backbone interact. energy: -0.061 local terms energy: -100.076539 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -14.998 flat angles C4'-P-C4' energy: -21.525 flat angles P-C4'-P energy: -14.738 tors. eta vs tors. theta energy: -26.286 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -334.412689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.412689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.764758 (E_RNA) where: Base-Base interactions energy: -227.517 where: short stacking energy: -96.035 Base-Backbone interact. energy: -0.103 local terms energy: -107.144129 where: bonds (distance) C4'-P energy: -17.443 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -23.367 flat angles P-C4'-P energy: -13.034 tors. eta vs tors. theta energy: -28.189 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -419.238647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.238647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.306669 (E_RNA) where: Base-Base interactions energy: -286.040 where: short stacking energy: -127.550 Base-Backbone interact. energy: -0.578 local terms energy: -132.688702 where: bonds (distance) C4'-P energy: -24.911 bonds (distance) P-C4' energy: -22.061 flat angles C4'-P-C4' energy: -28.790 flat angles P-C4'-P energy: -18.316 tors. eta vs tors. theta energy: -38.611 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: 4 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -414.370786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.370786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.440757 (E_RNA) where: Base-Base interactions energy: -284.588 where: short stacking energy: -125.756 Base-Backbone interact. energy: -0.258 local terms energy: -129.594364 where: bonds (distance) C4'-P energy: -22.510 bonds (distance) P-C4' energy: -21.225 flat angles C4'-P-C4' energy: -25.857 flat angles P-C4'-P energy: -20.265 tors. eta vs tors. theta energy: -39.736 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -399.630508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.630508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.636357 (E_RNA) where: Base-Base interactions energy: -273.489 where: short stacking energy: -119.749 Base-Backbone interact. energy: -0.007 local terms energy: -126.140104 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -20.308 flat angles C4'-P-C4' energy: -29.732 flat angles P-C4'-P energy: -15.460 tors. eta vs tors. theta energy: -35.732 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: 8 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -398.236991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.236991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.422788 (E_RNA) where: Base-Base interactions energy: -278.383 where: short stacking energy: -122.900 Base-Backbone interact. energy: -0.227 local terms energy: -119.812707 where: bonds (distance) C4'-P energy: -19.829 bonds (distance) P-C4' energy: -21.966 flat angles C4'-P-C4' energy: -27.159 flat angles P-C4'-P energy: -15.354 tors. eta vs tors. theta energy: -35.506 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -387.101324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.101324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.471889 (E_RNA) where: Base-Base interactions energy: -263.933 where: short stacking energy: -117.768 Base-Backbone interact. energy: -0.281 local terms energy: -123.258240 where: bonds (distance) C4'-P energy: -15.481 bonds (distance) P-C4' energy: -26.376 flat angles C4'-P-C4' energy: -26.249 flat angles P-C4'-P energy: -19.751 tors. eta vs tors. theta energy: -35.401 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: 1 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -387.058604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.058604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.234952 (E_RNA) where: Base-Base interactions energy: -262.016 where: short stacking energy: -118.643 Base-Backbone interact. energy: -0.708 local terms energy: -124.511011 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -23.558 flat angles C4'-P-C4' energy: -26.461 flat angles P-C4'-P energy: -13.440 tors. eta vs tors. theta energy: -37.319 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: 9 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -361.452618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.452618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.575337 (E_RNA) where: Base-Base interactions energy: -248.132 where: short stacking energy: -101.690 Base-Backbone interact. energy: -0.028 local terms energy: -113.415194 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -23.449 flat angles P-C4'-P energy: -16.016 tors. eta vs tors. theta energy: -31.256 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -352.379781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.379781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.529439 (E_RNA) where: Base-Base interactions energy: -243.869 where: short stacking energy: -103.133 Base-Backbone interact. energy: -0.163 local terms energy: -108.497137 where: bonds (distance) C4'-P energy: -22.596 bonds (distance) P-C4' energy: -18.428 flat angles C4'-P-C4' energy: -27.917 flat angles P-C4'-P energy: -14.475 tors. eta vs tors. theta energy: -25.080 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: 2 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -352.027712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.027712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.157491 (E_RNA) where: Base-Base interactions energy: -243.872 where: short stacking energy: -113.249 Base-Backbone interact. energy: -0.255 local terms energy: -108.030921 where: bonds (distance) C4'-P energy: -20.308 bonds (distance) P-C4' energy: -14.777 flat angles C4'-P-C4' energy: -26.663 flat angles P-C4'-P energy: -12.825 tors. eta vs tors. theta energy: -33.459 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: 3 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -339.681713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.681713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.903203 (E_RNA) where: Base-Base interactions energy: -247.517 where: short stacking energy: -108.756 Base-Backbone interact. energy: -0.413 local terms energy: -91.973073 where: bonds (distance) C4'-P energy: -16.450 bonds (distance) P-C4' energy: -15.411 flat angles C4'-P-C4' energy: -18.642 flat angles P-C4'-P energy: -14.808 tors. eta vs tors. theta energy: -26.661 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: 10 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -420.384404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.384404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.469297 (E_RNA) where: Base-Base interactions energy: -279.631 where: short stacking energy: -130.893 Base-Backbone interact. energy: -1.493 local terms energy: -139.345266 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -24.822 flat angles C4'-P-C4' energy: -30.277 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -37.113 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -417.259409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.259409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.948951 (E_RNA) where: Base-Base interactions energy: -282.918 where: short stacking energy: -126.330 Base-Backbone interact. energy: -0.002 local terms energy: -135.028999 where: bonds (distance) C4'-P energy: -27.163 bonds (distance) P-C4' energy: -21.250 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -16.299 tors. eta vs tors. theta energy: -40.522 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -406.924498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.924498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.210989 (E_RNA) where: Base-Base interactions energy: -274.622 where: short stacking energy: -126.403 Base-Backbone interact. energy: -0.002 local terms energy: -132.587347 where: bonds (distance) C4'-P energy: -25.152 bonds (distance) P-C4' energy: -22.428 flat angles C4'-P-C4' energy: -28.684 flat angles P-C4'-P energy: -16.958 tors. eta vs tors. theta energy: -39.366 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: 8 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -396.227552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.227552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.655594 (E_RNA) where: Base-Base interactions energy: -275.845 where: short stacking energy: -128.782 Base-Backbone interact. energy: -0.600 local terms energy: -120.210636 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -17.746 flat angles C4'-P-C4' energy: -22.055 flat angles P-C4'-P energy: -17.249 tors. eta vs tors. theta energy: -36.799 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -378.526105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.526105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.955077 (E_RNA) where: Base-Base interactions energy: -263.743 where: short stacking energy: -114.773 Base-Backbone interact. energy: -0.109 local terms energy: -115.102894 where: bonds (distance) C4'-P energy: -19.226 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -26.635 flat angles P-C4'-P energy: -9.501 tors. eta vs tors. theta energy: -35.181 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: 6, replica: 1 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -370.998251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.998251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.397734 (E_RNA) where: Base-Base interactions energy: -257.324 where: short stacking energy: -114.977 Base-Backbone interact. energy: -0.352 local terms energy: -113.721161 where: bonds (distance) C4'-P energy: -21.732 bonds (distance) P-C4' energy: -20.294 flat angles C4'-P-C4' energy: -24.048 flat angles P-C4'-P energy: -15.238 tors. eta vs tors. theta energy: -32.410 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: 9 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -366.659398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.659398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.848162 (E_RNA) where: Base-Base interactions energy: -249.662 where: short stacking energy: -110.656 Base-Backbone interact. energy: -0.865 local terms energy: -116.321550 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -16.711 flat angles P-C4'-P energy: -14.135 tors. eta vs tors. theta energy: -36.047 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: 2 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -359.705350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.705350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.275564 (E_RNA) where: Base-Base interactions energy: -245.291 where: short stacking energy: -114.237 Base-Backbone interact. energy: -0.144 local terms energy: -114.840253 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -17.495 flat angles C4'-P-C4' energy: -23.042 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -31.588 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -359.343333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.343333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.067986 (E_RNA) where: Base-Base interactions energy: -255.360 where: short stacking energy: -112.451 Base-Backbone interact. energy: -0.649 local terms energy: -104.058854 where: bonds (distance) C4'-P energy: -17.489 bonds (distance) P-C4' energy: -15.788 flat angles C4'-P-C4' energy: -24.689 flat angles P-C4'-P energy: -11.629 tors. eta vs tors. theta energy: -34.464 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -332.657264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.657264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.293492 (E_RNA) where: Base-Base interactions energy: -236.339 where: short stacking energy: -95.509 Base-Backbone interact. energy: -0.129 local terms energy: -97.825580 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -16.668 flat angles C4'-P-C4' energy: -21.931 flat angles P-C4'-P energy: -9.010 tors. eta vs tors. theta energy: -27.890 Dist. restrs. and SS energy: 1.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -417.117430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.117430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.324267 (E_RNA) where: Base-Base interactions energy: -286.323 where: short stacking energy: -129.918 Base-Backbone interact. energy: -0.381 local terms energy: -130.619581 where: bonds (distance) C4'-P energy: -28.202 bonds (distance) P-C4' energy: -21.692 flat angles C4'-P-C4' energy: -26.062 flat angles P-C4'-P energy: -15.978 tors. eta vs tors. theta energy: -38.686 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -415.726870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.726870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.882702 (E_RNA) where: Base-Base interactions energy: -290.028 where: short stacking energy: -132.188 Base-Backbone interact. energy: -0.001 local terms energy: -125.853158 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -24.573 flat angles C4'-P-C4' energy: -25.545 flat angles P-C4'-P energy: -18.567 tors. eta vs tors. theta energy: -35.914 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -405.257409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.257409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.359363 (E_RNA) where: Base-Base interactions energy: -272.859 where: short stacking energy: -118.776 Base-Backbone interact. energy: -0.004 local terms energy: -132.496686 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -24.548 flat angles C4'-P-C4' energy: -25.687 flat angles P-C4'-P energy: -19.339 tors. eta vs tors. theta energy: -35.620 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -406.377070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.377070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.445175 (E_RNA) where: Base-Base interactions energy: -284.348 where: short stacking energy: -133.474 Base-Backbone interact. energy: -0.006 local terms energy: -122.090691 where: bonds (distance) C4'-P energy: -18.448 bonds (distance) P-C4' energy: -18.897 flat angles C4'-P-C4' energy: -27.567 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -39.629 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: 326 Temperature: 1.100000 Total energy: -386.241046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.241046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.593350 (E_RNA) where: Base-Base interactions energy: -267.411 where: short stacking energy: -116.524 Base-Backbone interact. energy: -1.016 local terms energy: -118.166228 where: bonds (distance) C4'-P energy: -18.598 bonds (distance) P-C4' energy: -22.282 flat angles C4'-P-C4' energy: -25.676 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -33.150 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: 6, replica: 1 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -362.150174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.150174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.212645 (E_RNA) where: Base-Base interactions energy: -241.470 where: short stacking energy: -111.307 Base-Backbone interact. energy: -0.072 local terms energy: -120.670569 where: bonds (distance) C4'-P energy: -19.086 bonds (distance) P-C4' energy: -23.858 flat angles C4'-P-C4' energy: -22.954 flat angles P-C4'-P energy: -19.215 tors. eta vs tors. theta energy: -35.558 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: 2 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -359.088361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.088361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.510857 (E_RNA) where: Base-Base interactions energy: -249.732 where: short stacking energy: -115.795 Base-Backbone interact. energy: -0.001 local terms energy: -109.778066 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -18.240 flat angles C4'-P-C4' energy: -21.782 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -30.416 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -343.278095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.278095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.793497 (E_RNA) where: Base-Base interactions energy: -232.202 where: short stacking energy: -103.177 Base-Backbone interact. energy: -0.298 local terms energy: -111.293864 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -25.025 flat angles C4'-P-C4' energy: -23.704 flat angles P-C4'-P energy: -9.884 tors. eta vs tors. theta energy: -31.480 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -325.197566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.197566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.479002 (E_RNA) where: Base-Base interactions energy: -233.628 where: short stacking energy: -107.122 Base-Backbone interact. energy: -0.008 local terms energy: -91.842232 where: bonds (distance) C4'-P energy: -15.901 bonds (distance) P-C4' energy: -9.624 flat angles C4'-P-C4' energy: -25.442 flat angles P-C4'-P energy: -15.622 tors. eta vs tors. theta energy: -25.254 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: 7 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -344.752811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.752811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.302498 (E_RNA) where: Base-Base interactions energy: -237.340 where: short stacking energy: -107.693 Base-Backbone interact. energy: -0.007 local terms energy: -107.954910 where: bonds (distance) C4'-P energy: -15.878 bonds (distance) P-C4' energy: -17.660 flat angles C4'-P-C4' energy: -23.195 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -32.717 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: 10 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -420.981501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.981501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.257585 (E_RNA) where: Base-Base interactions energy: -289.844 where: short stacking energy: -134.120 Base-Backbone interact. energy: -0.002 local terms energy: -131.411368 where: bonds (distance) C4'-P energy: -18.733 bonds (distance) P-C4' energy: -27.580 flat angles C4'-P-C4' energy: -27.881 flat angles P-C4'-P energy: -18.697 tors. eta vs tors. theta energy: -38.522 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: 6 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -414.908859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.908859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.980872 (E_RNA) where: Base-Base interactions energy: -276.267 where: short stacking energy: -125.215 Base-Backbone interact. energy: -0.001 local terms energy: -138.712208 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -25.077 flat angles C4'-P-C4' energy: -26.521 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -39.343 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: 8 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -401.983296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.983296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.243451 (E_RNA) where: Base-Base interactions energy: -280.552 where: short stacking energy: -130.123 Base-Backbone interact. energy: -0.118 local terms energy: -121.573811 where: bonds (distance) C4'-P energy: -23.314 bonds (distance) P-C4' energy: -19.449 flat angles C4'-P-C4' energy: -27.935 flat angles P-C4'-P energy: -15.929 tors. eta vs tors. theta energy: -34.947 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: 5 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -398.474848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.474848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.824389 (E_RNA) where: Base-Base interactions energy: -272.959 where: short stacking energy: -118.461 Base-Backbone interact. energy: -0.274 local terms energy: -125.592230 where: bonds (distance) C4'-P energy: -23.790 bonds (distance) P-C4' energy: -22.496 flat angles C4'-P-C4' energy: -26.154 flat angles P-C4'-P energy: -18.882 tors. eta vs tors. theta energy: -34.271 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: 4 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -379.003425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.003425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.320163 (E_RNA) where: Base-Base interactions energy: -268.768 where: short stacking energy: -125.868 Base-Backbone interact. energy: -0.126 local terms energy: -110.426387 where: bonds (distance) C4'-P energy: -18.614 bonds (distance) P-C4' energy: -17.108 flat angles C4'-P-C4' energy: -27.197 flat angles P-C4'-P energy: -15.676 tors. eta vs tors. theta energy: -31.831 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: 2 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -357.087916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.087916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.282100 (E_RNA) where: Base-Base interactions energy: -251.629 where: short stacking energy: -105.688 Base-Backbone interact. energy: -0.058 local terms energy: -105.595750 where: bonds (distance) C4'-P energy: -17.696 bonds (distance) P-C4' energy: -18.807 flat angles C4'-P-C4' energy: -20.564 flat angles P-C4'-P energy: -14.228 tors. eta vs tors. theta energy: -34.301 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -359.724658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.724658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.931683 (E_RNA) where: Base-Base interactions energy: -246.115 where: short stacking energy: -112.912 Base-Backbone interact. energy: -0.454 local terms energy: -113.362498 where: bonds (distance) C4'-P energy: -16.608 bonds (distance) P-C4' energy: -25.309 flat angles C4'-P-C4' energy: -23.850 flat angles P-C4'-P energy: -14.136 tors. eta vs tors. theta energy: -33.460 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: 327 Temperature: 1.250000 Total energy: -357.394383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.394383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.956235 (E_RNA) where: Base-Base interactions energy: -248.059 where: short stacking energy: -107.392 Base-Backbone interact. energy: -0.108 local terms energy: -109.789327 where: bonds (distance) C4'-P energy: -15.311 bonds (distance) P-C4' energy: -20.270 flat angles C4'-P-C4' energy: -24.782 flat angles P-C4'-P energy: -14.526 tors. eta vs tors. theta energy: -34.901 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -335.728720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.728720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.886927 (E_RNA) where: Base-Base interactions energy: -239.929 where: short stacking energy: -103.734 Base-Backbone interact. energy: -0.847 local terms energy: -95.110650 where: bonds (distance) C4'-P energy: -13.725 bonds (distance) P-C4' energy: -24.541 flat angles C4'-P-C4' energy: -15.112 flat angles P-C4'-P energy: -15.393 tors. eta vs tors. theta energy: -26.340 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: 7 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -340.956390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.956390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.220768 (E_RNA) where: Base-Base interactions energy: -234.753 where: short stacking energy: -105.720 Base-Backbone interact. energy: -0.420 local terms energy: -106.047815 where: bonds (distance) C4'-P energy: -18.754 bonds (distance) P-C4' energy: -21.695 flat angles C4'-P-C4' energy: -19.183 flat angles P-C4'-P energy: -16.697 tors. eta vs tors. theta energy: -29.718 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: 1, replica: 10 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -416.696110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.696110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.022997 (E_RNA) where: Base-Base interactions energy: -288.522 where: short stacking energy: -132.375 Base-Backbone interact. energy: 0.546 local terms energy: -129.047111 where: bonds (distance) C4'-P energy: -20.490 bonds (distance) P-C4' energy: -22.907 flat angles C4'-P-C4' energy: -30.031 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -35.102 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -407.160625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.160625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.593489 (E_RNA) where: Base-Base interactions energy: -272.173 where: short stacking energy: -132.365 Base-Backbone interact. energy: -0.747 local terms energy: -134.674040 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -25.841 flat angles C4'-P-C4' energy: -27.150 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -37.702 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -405.496685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.496685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.674071 (E_RNA) where: Base-Base interactions energy: -276.945 where: short stacking energy: -121.969 Base-Backbone interact. energy: -0.012 local terms energy: -128.716528 where: bonds (distance) C4'-P energy: -16.754 bonds (distance) P-C4' energy: -26.957 flat angles C4'-P-C4' energy: -24.954 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -39.398 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: 328 Temperature: 1.050000 Total energy: -388.306363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.306363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.499310 (E_RNA) where: Base-Base interactions energy: -268.628 where: short stacking energy: -127.419 Base-Backbone interact. energy: -0.059 local terms energy: -119.812264 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -18.366 flat angles C4'-P-C4' energy: -23.371 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -36.710 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: 2 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -381.095775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.095775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.373975 (E_RNA) where: Base-Base interactions energy: -265.593 where: short stacking energy: -115.185 Base-Backbone interact. energy: -0.598 local terms energy: -115.182262 where: bonds (distance) C4'-P energy: -18.828 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -26.290 flat angles P-C4'-P energy: -11.261 tors. eta vs tors. theta energy: -31.525 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -396.097567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.097567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.452079 (E_RNA) where: Base-Base interactions energy: -274.097 where: short stacking energy: -120.794 Base-Backbone interact. energy: -0.134 local terms energy: -122.221390 where: bonds (distance) C4'-P energy: -19.764 bonds (distance) P-C4' energy: -21.868 flat angles C4'-P-C4' energy: -25.360 flat angles P-C4'-P energy: -17.645 tors. eta vs tors. theta energy: -37.585 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: 9 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -378.291503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.291503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.961709 (E_RNA) where: Base-Base interactions energy: -258.951 where: short stacking energy: -112.469 Base-Backbone interact. energy: -0.446 local terms energy: -119.565287 where: bonds (distance) C4'-P energy: -18.188 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -27.982 flat angles P-C4'-P energy: -17.769 tors. eta vs tors. theta energy: -30.989 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -350.091595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.091595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.280515 (E_RNA) where: Base-Base interactions energy: -235.408 where: short stacking energy: -102.054 Base-Backbone interact. energy: -0.601 local terms energy: -114.271204 where: bonds (distance) C4'-P energy: -19.034 bonds (distance) P-C4' energy: -24.469 flat angles C4'-P-C4' energy: -26.434 flat angles P-C4'-P energy: -14.434 tors. eta vs tors. theta energy: -29.901 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: 9, replica: 7 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -341.623649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.623649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.765822 (E_RNA) where: Base-Base interactions energy: -233.924 where: short stacking energy: -104.046 Base-Backbone interact. energy: -0.050 local terms energy: -107.791544 where: bonds (distance) C4'-P energy: -21.926 bonds (distance) P-C4' energy: -21.534 flat angles C4'-P-C4' energy: -23.229 flat angles P-C4'-P energy: -11.429 tors. eta vs tors. theta energy: -29.673 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: 3 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -327.368185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.368185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.509566 (E_RNA) where: Base-Base interactions energy: -221.669 where: short stacking energy: -95.925 Base-Backbone interact. energy: -0.009 local terms energy: -105.831769 where: bonds (distance) C4'-P energy: -22.063 bonds (distance) P-C4' energy: -18.015 flat angles C4'-P-C4' energy: -24.493 flat angles P-C4'-P energy: -15.404 tors. eta vs tors. theta energy: -25.856 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: 1, replica: 10 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -419.978927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.978927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.279581 (E_RNA) where: Base-Base interactions energy: -291.795 where: short stacking energy: -129.625 Base-Backbone interact. energy: -0.015 local terms energy: -128.470050 where: bonds (distance) C4'-P energy: -26.274 bonds (distance) P-C4' energy: -19.406 flat angles C4'-P-C4' energy: -26.528 flat angles P-C4'-P energy: -17.064 tors. eta vs tors. theta energy: -39.199 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -418.865050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.865050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.034200 (E_RNA) where: Base-Base interactions energy: -284.739 where: short stacking energy: -123.057 Base-Backbone interact. energy: -0.550 local terms energy: -133.745158 where: bonds (distance) C4'-P energy: -26.812 bonds (distance) P-C4' energy: -21.477 flat angles C4'-P-C4' energy: -24.901 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -40.942 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: 8 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -400.793098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.793098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.843814 (E_RNA) where: Base-Base interactions energy: -271.173 where: short stacking energy: -117.275 Base-Backbone interact. energy: -0.241 local terms energy: -129.429470 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -24.390 flat angles C4'-P-C4' energy: -25.535 flat angles P-C4'-P energy: -17.533 tors. eta vs tors. theta energy: -39.818 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -391.391650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.391650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.671911 (E_RNA) where: Base-Base interactions energy: -258.529 where: short stacking energy: -113.653 Base-Backbone interact. energy: -0.015 local terms energy: -133.127277 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -37.611 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -386.290572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.290572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.635194 (E_RNA) where: Base-Base interactions energy: -254.445 where: short stacking energy: -117.873 Base-Backbone interact. energy: -0.363 local terms energy: -131.827428 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -23.995 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -38.301 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -365.424032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.424032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.813651 (E_RNA) where: Base-Base interactions energy: -247.722 where: short stacking energy: -116.872 Base-Backbone interact. energy: -2.026 local terms energy: -116.066220 where: bonds (distance) C4'-P energy: -22.399 bonds (distance) P-C4' energy: -19.630 flat angles C4'-P-C4' energy: -24.758 flat angles P-C4'-P energy: -15.884 tors. eta vs tors. theta energy: -33.395 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -363.705645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.705645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.770468 (E_RNA) where: Base-Base interactions energy: -250.734 where: short stacking energy: -109.538 Base-Backbone interact. energy: -0.352 local terms energy: -112.684145 where: bonds (distance) C4'-P energy: -19.293 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -21.830 flat angles P-C4'-P energy: -13.646 tors. eta vs tors. theta energy: -29.583 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: 329 Temperature: 1.250000 Total energy: -340.210650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.210650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.673073 (E_RNA) where: Base-Base interactions energy: -243.355 where: short stacking energy: -105.134 Base-Backbone interact. energy: -0.041 local terms energy: -97.277523 where: bonds (distance) C4'-P energy: -15.277 bonds (distance) P-C4' energy: -17.413 flat angles C4'-P-C4' energy: -22.595 flat angles P-C4'-P energy: -10.216 tors. eta vs tors. theta energy: -31.778 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: 1 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -343.436812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.436812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.760919 (E_RNA) where: Base-Base interactions energy: -231.716 where: short stacking energy: -91.983 Base-Backbone interact. energy: -0.954 local terms energy: -111.090718 where: bonds (distance) C4'-P energy: -19.067 bonds (distance) P-C4' energy: -18.760 flat angles C4'-P-C4' energy: -25.633 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -28.148 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: 3 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -303.941577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.941577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.190347 (E_RNA) where: Base-Base interactions energy: -208.197 where: short stacking energy: -87.796 Base-Backbone interact. energy: -0.567 local terms energy: -95.426148 where: bonds (distance) C4'-P energy: -24.978 bonds (distance) P-C4' energy: -8.736 flat angles C4'-P-C4' energy: -23.144 flat angles P-C4'-P energy: -15.377 tors. eta vs tors. theta energy: -23.192 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: 330 Temperature: 0.900000 Total energy: -416.613057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.613057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.624725 (E_RNA) where: Base-Base interactions energy: -290.300 where: short stacking energy: -129.654 Base-Backbone interact. energy: -0.005 local terms energy: -126.319992 where: bonds (distance) C4'-P energy: -21.476 bonds (distance) P-C4' energy: -21.827 flat angles C4'-P-C4' energy: -27.294 flat angles P-C4'-P energy: -17.558 tors. eta vs tors. theta energy: -38.165 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: 6 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -406.082619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.082619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.185527 (E_RNA) where: Base-Base interactions energy: -276.219 where: short stacking energy: -117.169 Base-Backbone interact. energy: -0.011 local terms energy: -129.956304 where: bonds (distance) C4'-P energy: -27.652 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -23.739 flat angles P-C4'-P energy: -18.840 tors. eta vs tors. theta energy: -34.560 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: 2 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -403.370929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.370929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.916451 (E_RNA) where: Base-Base interactions energy: -281.024 where: short stacking energy: -118.488 Base-Backbone interact. energy: -1.473 local terms energy: -121.418654 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -26.278 flat angles C4'-P-C4' energy: -23.520 flat angles P-C4'-P energy: -13.356 tors. eta vs tors. theta energy: -32.809 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -390.180805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.180805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.668896 (E_RNA) where: Base-Base interactions energy: -260.341 where: short stacking energy: -110.678 Base-Backbone interact. energy: -0.630 local terms energy: -129.697343 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -19.029 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -34.818 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: 5, replica: 4 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -398.049371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.049371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.209191 (E_RNA) where: Base-Base interactions energy: -267.593 where: short stacking energy: -127.297 Base-Backbone interact. energy: -0.014 local terms energy: -130.601818 where: bonds (distance) C4'-P energy: -18.275 bonds (distance) P-C4' energy: -27.602 flat angles C4'-P-C4' energy: -28.661 flat angles P-C4'-P energy: -16.759 tors. eta vs tors. theta energy: -39.304 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: 6, replica: 5 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -371.272238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.272238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.389128 (E_RNA) where: Base-Base interactions energy: -262.812 where: short stacking energy: -128.742 Base-Backbone interact. energy: -0.001 local terms energy: -108.575582 where: bonds (distance) C4'-P energy: -14.412 bonds (distance) P-C4' energy: -17.533 flat angles C4'-P-C4' energy: -23.992 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -33.440 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -355.274625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.274625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.475776 (E_RNA) where: Base-Base interactions energy: -253.686 where: short stacking energy: -113.633 Base-Backbone interact. energy: 0.003 local terms energy: -101.792652 where: bonds (distance) C4'-P energy: -17.155 bonds (distance) P-C4' energy: -19.733 flat angles C4'-P-C4' energy: -23.845 flat angles P-C4'-P energy: -13.874 tors. eta vs tors. theta energy: -27.186 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: 9 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -346.917014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.917014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.071113 (E_RNA) where: Base-Base interactions energy: -241.471 where: short stacking energy: -108.008 Base-Backbone interact. energy: -0.010 local terms energy: -105.590666 where: bonds (distance) C4'-P energy: -16.754 bonds (distance) P-C4' energy: -21.527 flat angles C4'-P-C4' energy: -20.721 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -28.350 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: 3 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -332.021358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.021358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.060531 (E_RNA) where: Base-Base interactions energy: -224.060 where: short stacking energy: -91.018 Base-Backbone interact. energy: -0.078 local terms energy: -107.922494 where: bonds (distance) C4'-P energy: -18.735 bonds (distance) P-C4' energy: -25.219 flat angles C4'-P-C4' energy: -16.990 flat angles P-C4'-P energy: -17.924 tors. eta vs tors. theta energy: -29.054 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: 1 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -307.151918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.151918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.605120 (E_RNA) where: Base-Base interactions energy: -205.650 where: short stacking energy: -89.285 Base-Backbone interact. energy: 0.765 local terms energy: -102.720415 where: bonds (distance) C4'-P energy: -24.763 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -23.749 flat angles P-C4'-P energy: -9.690 tors. eta vs tors. theta energy: -22.294 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: 10 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -423.168571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.168571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.222310 (E_RNA) where: Base-Base interactions energy: -294.193 where: short stacking energy: -132.577 Base-Backbone interact. energy: -1.334 local terms energy: -127.695822 where: bonds (distance) C4'-P energy: -18.257 bonds (distance) P-C4' energy: -23.389 flat angles C4'-P-C4' energy: -27.289 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -40.093 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -417.696884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.696884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.830635 (E_RNA) where: Base-Base interactions energy: -288.165 where: short stacking energy: -125.492 Base-Backbone interact. energy: -0.005 local terms energy: -129.660912 where: bonds (distance) C4'-P energy: -25.629 bonds (distance) P-C4' energy: -22.448 flat angles C4'-P-C4' energy: -23.342 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -37.171 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -397.556360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.556360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.866168 (E_RNA) where: Base-Base interactions energy: -275.281 where: short stacking energy: -129.801 Base-Backbone interact. energy: -0.166 local terms energy: -122.418965 where: bonds (distance) C4'-P energy: -21.164 bonds (distance) P-C4' energy: -26.676 flat angles C4'-P-C4' energy: -25.449 flat angles P-C4'-P energy: -15.430 tors. eta vs tors. theta energy: -33.700 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -402.658282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.658282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.062768 (E_RNA) where: Base-Base interactions energy: -273.833 where: short stacking energy: -126.111 Base-Backbone interact. energy: -0.004 local terms energy: -129.225569 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -20.789 flat angles C4'-P-C4' energy: -26.138 flat angles P-C4'-P energy: -21.357 tors. eta vs tors. theta energy: -40.496 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -383.792109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.792109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.385829 (E_RNA) where: Base-Base interactions energy: -267.033 where: short stacking energy: -117.096 Base-Backbone interact. energy: -0.327 local terms energy: -117.025507 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -21.027 flat angles C4'-P-C4' energy: -25.098 flat angles P-C4'-P energy: -17.453 tors. eta vs tors. theta energy: -33.245 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -370.570362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.570362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.898524 (E_RNA) where: Base-Base interactions energy: -251.382 where: short stacking energy: -105.660 Base-Backbone interact. energy: -0.229 local terms energy: -119.287544 where: bonds (distance) C4'-P energy: -26.116 bonds (distance) P-C4' energy: -20.719 flat angles C4'-P-C4' energy: -24.683 flat angles P-C4'-P energy: -15.947 tors. eta vs tors. theta energy: -31.822 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -360.287990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.287990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.797463 (E_RNA) where: Base-Base interactions energy: -233.621 where: short stacking energy: -100.895 Base-Backbone interact. energy: -0.030 local terms energy: -127.146002 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -26.684 flat angles P-C4'-P energy: -19.347 tors. eta vs tors. theta energy: -33.143 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -340.993274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.993274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.678630 (E_RNA) where: Base-Base interactions energy: -236.207 where: short stacking energy: -107.709 Base-Backbone interact. energy: -0.003 local terms energy: -105.468691 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -20.106 flat angles C4'-P-C4' energy: -21.301 flat angles P-C4'-P energy: -9.192 tors. eta vs tors. theta energy: -32.191 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: 3 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -326.541704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.541704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.022995 (E_RNA) where: Base-Base interactions energy: -222.349 where: short stacking energy: -96.986 Base-Backbone interact. energy: -0.746 local terms energy: -103.928538 where: bonds (distance) C4'-P energy: -16.167 bonds (distance) P-C4' energy: -22.168 flat angles C4'-P-C4' energy: -23.694 flat angles P-C4'-P energy: -12.434 tors. eta vs tors. theta energy: -29.465 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -346.855797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.855797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.283815 (E_RNA) where: Base-Base interactions energy: -236.891 where: short stacking energy: -102.285 Base-Backbone interact. energy: -0.022 local terms energy: -111.371312 where: bonds (distance) C4'-P energy: -21.138 bonds (distance) P-C4' energy: -16.984 flat angles C4'-P-C4' energy: -21.195 flat angles P-C4'-P energy: -18.490 tors. eta vs tors. theta energy: -33.564 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -421.380234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.380234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.549050 (E_RNA) where: Base-Base interactions energy: -288.481 where: short stacking energy: -133.870 Base-Backbone interact. energy: -0.170 local terms energy: -132.898648 where: bonds (distance) C4'-P energy: -20.033 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -37.663 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: 10 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -408.793784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.793784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.912581 (E_RNA) where: Base-Base interactions energy: -284.621 where: short stacking energy: -132.899 Base-Backbone interact. energy: -0.010 local terms energy: -124.281140 where: bonds (distance) C4'-P energy: -18.319 bonds (distance) P-C4' energy: -20.121 flat angles C4'-P-C4' energy: -27.262 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -36.779 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -397.255405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.255405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.145787 (E_RNA) where: Base-Base interactions energy: -266.088 where: short stacking energy: -117.481 Base-Backbone interact. energy: -0.197 local terms energy: -131.860118 where: bonds (distance) C4'-P energy: -27.238 bonds (distance) P-C4' energy: -21.470 flat angles C4'-P-C4' energy: -27.090 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: -36.010 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: 4, replica: 6 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -382.185631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.185631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.256970 (E_RNA) where: Base-Base interactions energy: -260.158 where: short stacking energy: -125.759 Base-Backbone interact. energy: -0.001 local terms energy: -122.098267 where: bonds (distance) C4'-P energy: -24.904 bonds (distance) P-C4' energy: -24.827 flat angles C4'-P-C4' energy: -20.718 flat angles P-C4'-P energy: -16.609 tors. eta vs tors. theta energy: -35.040 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: 7 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -382.444751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.444751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.500854 (E_RNA) where: Base-Base interactions energy: -261.721 where: short stacking energy: -120.605 Base-Backbone interact. energy: -0.609 local terms energy: -120.170316 where: bonds (distance) C4'-P energy: -22.026 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -22.181 flat angles P-C4'-P energy: -14.675 tors. eta vs tors. theta energy: -36.478 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: 8 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -371.198273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.198273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.368537 (E_RNA) where: Base-Base interactions energy: -256.086 where: short stacking energy: -114.061 Base-Backbone interact. energy: -0.006 local terms energy: -115.277222 where: bonds (distance) C4'-P energy: -19.886 bonds (distance) P-C4' energy: -20.556 flat angles C4'-P-C4' energy: -25.746 flat angles P-C4'-P energy: -14.994 tors. eta vs tors. theta energy: -34.096 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: 5 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -356.072539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.072539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.295418 (E_RNA) where: Base-Base interactions energy: -244.654 where: short stacking energy: -106.288 Base-Backbone interact. energy: -0.297 local terms energy: -111.344259 where: bonds (distance) C4'-P energy: -20.370 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -25.303 flat angles P-C4'-P energy: -14.984 tors. eta vs tors. theta energy: -28.466 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: 9 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -352.414077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.414077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.262404 (E_RNA) where: Base-Base interactions energy: -259.704 where: short stacking energy: -106.040 Base-Backbone interact. energy: -0.131 local terms energy: -93.427497 where: bonds (distance) C4'-P energy: -15.243 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -17.450 flat angles P-C4'-P energy: -10.857 tors. eta vs tors. theta energy: -28.124 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -350.392066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.392066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.645375 (E_RNA) where: Base-Base interactions energy: -242.523 where: short stacking energy: -98.946 Base-Backbone interact. energy: 0.417 local terms energy: -108.539603 where: bonds (distance) C4'-P energy: -17.381 bonds (distance) P-C4' energy: -28.189 flat angles C4'-P-C4' energy: -18.920 flat angles P-C4'-P energy: -15.912 tors. eta vs tors. theta energy: -28.137 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: 3 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -329.697288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.697288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.279783 (E_RNA) where: Base-Base interactions energy: -227.524 where: short stacking energy: -94.543 Base-Backbone interact. energy: -1.018 local terms energy: -101.737870 where: bonds (distance) C4'-P energy: -19.165 bonds (distance) P-C4' energy: -20.097 flat angles C4'-P-C4' energy: -23.680 flat angles P-C4'-P energy: -13.573 tors. eta vs tors. theta energy: -25.223 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: 2 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -427.167742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.167742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.478736 (E_RNA) where: Base-Base interactions energy: -286.053 where: short stacking energy: -127.994 Base-Backbone interact. energy: -0.000 local terms energy: -141.425299 where: bonds (distance) C4'-P energy: -24.547 bonds (distance) P-C4' energy: -27.101 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -39.217 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -408.742857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.742857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.906956 (E_RNA) where: Base-Base interactions energy: -284.567 where: short stacking energy: -116.525 Base-Backbone interact. energy: -0.710 local terms energy: -123.630560 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -24.622 flat angles P-C4'-P energy: -14.717 tors. eta vs tors. theta energy: -34.512 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: 333 Temperature: 1.000000 Total energy: -397.431163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.431163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.600129 (E_RNA) where: Base-Base interactions energy: -277.298 where: short stacking energy: -122.634 Base-Backbone interact. energy: -0.116 local terms energy: -120.186270 where: bonds (distance) C4'-P energy: -17.961 bonds (distance) P-C4' energy: -25.035 flat angles C4'-P-C4' energy: -25.864 flat angles P-C4'-P energy: -14.833 tors. eta vs tors. theta energy: -36.493 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: 7 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -405.852242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.852242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.978386 (E_RNA) where: Base-Base interactions energy: -278.122 where: short stacking energy: -127.785 Base-Backbone interact. energy: -0.183 local terms energy: -127.673823 where: bonds (distance) C4'-P energy: -20.386 bonds (distance) P-C4' energy: -22.273 flat angles C4'-P-C4' energy: -27.284 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -39.954 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: 333 Temperature: 1.100000 Total energy: -382.360644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.360644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.700581 (E_RNA) where: Base-Base interactions energy: -263.341 where: short stacking energy: -116.551 Base-Backbone interact. energy: -0.780 local terms energy: -118.580454 where: bonds (distance) C4'-P energy: -21.475 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -25.425 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: -30.894 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -378.656169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.656169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.255930 (E_RNA) where: Base-Base interactions energy: -264.308 where: short stacking energy: -123.851 Base-Backbone interact. energy: -0.009 local terms energy: -114.938597 where: bonds (distance) C4'-P energy: -19.133 bonds (distance) P-C4' energy: -19.774 flat angles C4'-P-C4' energy: -23.778 flat angles P-C4'-P energy: -11.762 tors. eta vs tors. theta energy: -40.492 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: 7, replica: 5 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -357.215960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.215960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.621393 (E_RNA) where: Base-Base interactions energy: -240.237 where: short stacking energy: -104.773 Base-Backbone interact. energy: -0.393 local terms energy: -116.992083 where: bonds (distance) C4'-P energy: -22.648 bonds (distance) P-C4' energy: -22.700 flat angles C4'-P-C4' energy: -21.353 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -31.036 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -347.230073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.230073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.364055 (E_RNA) where: Base-Base interactions energy: -247.833 where: short stacking energy: -99.923 Base-Backbone interact. energy: -0.779 local terms energy: -98.752406 where: bonds (distance) C4'-P energy: -16.748 bonds (distance) P-C4' energy: -12.406 flat angles C4'-P-C4' energy: -24.936 flat angles P-C4'-P energy: -18.038 tors. eta vs tors. theta energy: -26.624 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: 333 Temperature: 1.300000 Total energy: -351.328318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.328318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.512697 (E_RNA) where: Base-Base interactions energy: -238.644 where: short stacking energy: -100.209 Base-Backbone interact. energy: -0.153 local terms energy: -112.715488 where: bonds (distance) C4'-P energy: -19.565 bonds (distance) P-C4' energy: -22.818 flat angles C4'-P-C4' energy: -21.335 flat angles P-C4'-P energy: -17.894 tors. eta vs tors. theta energy: -31.104 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -331.294793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.294793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.381109 (E_RNA) where: Base-Base interactions energy: -230.968 where: short stacking energy: -96.178 Base-Backbone interact. energy: -0.314 local terms energy: -100.099243 where: bonds (distance) C4'-P energy: -17.655 bonds (distance) P-C4' energy: -20.722 flat angles C4'-P-C4' energy: -18.430 flat angles P-C4'-P energy: -16.218 tors. eta vs tors. theta energy: -27.075 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: 2 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -421.477745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.477745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.788658 (E_RNA) where: Base-Base interactions energy: -284.167 where: short stacking energy: -123.407 Base-Backbone interact. energy: -0.621 local terms energy: -137.000822 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -27.154 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -36.690 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -417.631174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.631174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.792984 (E_RNA) where: Base-Base interactions energy: -288.039 where: short stacking energy: -130.831 Base-Backbone interact. energy: -0.007 local terms energy: -129.746449 where: bonds (distance) C4'-P energy: -25.599 bonds (distance) P-C4' energy: -22.260 flat angles C4'-P-C4' energy: -25.652 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -36.855 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: 334 Temperature: 1.000000 Total energy: -402.515522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.515522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.601608 (E_RNA) where: Base-Base interactions energy: -274.242 where: short stacking energy: -122.282 Base-Backbone interact. energy: 0.892 local terms energy: -129.251274 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -16.596 tors. eta vs tors. theta energy: -34.700 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -400.215819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.215819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.894870 (E_RNA) where: Base-Base interactions energy: -272.305 where: short stacking energy: -119.441 Base-Backbone interact. energy: -0.003 local terms energy: -128.586336 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -22.285 flat angles C4'-P-C4' energy: -23.119 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -38.342 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: 5, replica: 8 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -376.099107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.099107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.303270 (E_RNA) where: Base-Base interactions energy: -254.373 where: short stacking energy: -117.645 Base-Backbone interact. energy: -0.035 local terms energy: -122.895460 where: bonds (distance) C4'-P energy: -14.457 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: -36.414 Dist. restrs. and SS energy: 1.204 (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: 6 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -379.257463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.257463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.289756 (E_RNA) where: Base-Base interactions energy: -265.717 where: short stacking energy: -113.282 Base-Backbone interact. energy: -0.086 local terms energy: -113.486044 where: bonds (distance) C4'-P energy: -16.021 bonds (distance) P-C4' energy: -16.002 flat angles C4'-P-C4' energy: -23.824 flat angles P-C4'-P energy: -19.054 tors. eta vs tors. theta energy: -38.586 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: 1 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -344.323937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.323937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.609525 (E_RNA) where: Base-Base interactions energy: -239.057 where: short stacking energy: -103.384 Base-Backbone interact. energy: -0.691 local terms energy: -104.861970 where: bonds (distance) C4'-P energy: -12.565 bonds (distance) P-C4' energy: -20.778 flat angles C4'-P-C4' energy: -26.133 flat angles P-C4'-P energy: -15.964 tors. eta vs tors. theta energy: -29.422 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: 5 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -353.918829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.918829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.180224 (E_RNA) where: Base-Base interactions energy: -240.766 where: short stacking energy: -100.720 Base-Backbone interact. energy: -0.050 local terms energy: -113.364136 where: bonds (distance) C4'-P energy: -25.028 bonds (distance) P-C4' energy: -23.513 flat angles C4'-P-C4' energy: -27.146 flat angles P-C4'-P energy: -11.694 tors. eta vs tors. theta energy: -25.983 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: 3 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -330.768566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.768566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.044078 (E_RNA) where: Base-Base interactions energy: -222.776 where: short stacking energy: -99.664 Base-Backbone interact. energy: -0.001 local terms energy: -108.267041 where: bonds (distance) C4'-P energy: -18.247 bonds (distance) P-C4' energy: -18.085 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -17.091 tors. eta vs tors. theta energy: -26.215 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -338.149688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.149688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.302923 (E_RNA) where: Base-Base interactions energy: -231.963 where: short stacking energy: -100.737 Base-Backbone interact. energy: -0.388 local terms energy: -105.952192 where: bonds (distance) C4'-P energy: -17.617 bonds (distance) P-C4' energy: -18.676 flat angles C4'-P-C4' energy: -23.011 flat angles P-C4'-P energy: -18.008 tors. eta vs tors. theta energy: -28.640 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: 2 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -414.609436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.609436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.921038 (E_RNA) where: Base-Base interactions energy: -277.586 where: short stacking energy: -133.603 Base-Backbone interact. energy: -0.082 local terms energy: -137.252730 where: bonds (distance) C4'-P energy: -22.969 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -26.267 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -39.845 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -406.867425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.867425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.981364 (E_RNA) where: Base-Base interactions energy: -268.178 where: short stacking energy: -124.090 Base-Backbone interact. energy: -0.016 local terms energy: -138.787267 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -22.944 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -40.994 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: 335 Temperature: 1.000000 Total energy: -406.695104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.695104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.779455 (E_RNA) where: Base-Base interactions energy: -285.674 where: short stacking energy: -129.408 Base-Backbone interact. energy: -0.239 local terms energy: -120.866818 where: bonds (distance) C4'-P energy: -17.268 bonds (distance) P-C4' energy: -21.107 flat angles C4'-P-C4' energy: -27.014 flat angles P-C4'-P energy: -16.460 tors. eta vs tors. theta energy: -39.017 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: 335 Temperature: 1.050000 Total energy: -397.365796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.365796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.523892 (E_RNA) where: Base-Base interactions energy: -271.562 where: short stacking energy: -127.124 Base-Backbone interact. energy: -0.206 local terms energy: -125.755266 where: bonds (distance) C4'-P energy: -16.776 bonds (distance) P-C4' energy: -29.108 flat angles C4'-P-C4' energy: -24.765 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -35.888 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: 8 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -378.332352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.332352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.871191 (E_RNA) where: Base-Base interactions energy: -263.858 where: short stacking energy: -122.650 Base-Backbone interact. energy: -0.166 local terms energy: -114.847205 where: bonds (distance) C4'-P energy: -13.244 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -22.599 flat angles P-C4'-P energy: -17.359 tors. eta vs tors. theta energy: -38.652 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: 1 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -374.685609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.685609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.961320 (E_RNA) where: Base-Base interactions energy: -249.109 where: short stacking energy: -112.231 Base-Backbone interact. energy: -1.043 local terms energy: -124.808634 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -19.864 tors. eta vs tors. theta energy: -33.117 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -363.493081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.493081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.605736 (E_RNA) where: Base-Base interactions energy: -255.193 where: short stacking energy: -109.171 Base-Backbone interact. energy: -0.385 local terms energy: -108.027792 where: bonds (distance) C4'-P energy: -23.144 bonds (distance) P-C4' energy: -24.429 flat angles C4'-P-C4' energy: -20.596 flat angles P-C4'-P energy: -10.880 tors. eta vs tors. theta energy: -28.978 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: 3 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -328.763316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.763316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.904409 (E_RNA) where: Base-Base interactions energy: -232.837 where: short stacking energy: -91.024 Base-Backbone interact. energy: -0.871 local terms energy: -95.196099 where: bonds (distance) C4'-P energy: -16.616 bonds (distance) P-C4' energy: -18.811 flat angles C4'-P-C4' energy: -19.126 flat angles P-C4'-P energy: -16.003 tors. eta vs tors. theta energy: -24.640 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: 5 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -350.713681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.713681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.759220 (E_RNA) where: Base-Base interactions energy: -239.909 where: short stacking energy: -102.876 Base-Backbone interact. energy: -0.344 local terms energy: -111.506054 where: bonds (distance) C4'-P energy: -20.850 bonds (distance) P-C4' energy: -17.273 flat angles C4'-P-C4' energy: -21.023 flat angles P-C4'-P energy: -18.028 tors. eta vs tors. theta energy: -34.333 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -326.288949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.288949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.774808 (E_RNA) where: Base-Base interactions energy: -229.683 where: short stacking energy: -103.345 Base-Backbone interact. energy: -1.282 local terms energy: -95.809946 where: bonds (distance) C4'-P energy: -15.099 bonds (distance) P-C4' energy: -16.821 flat angles C4'-P-C4' energy: -21.936 flat angles P-C4'-P energy: -17.475 tors. eta vs tors. theta energy: -24.478 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -411.685552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.685552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.742114 (E_RNA) where: Base-Base interactions energy: -276.602 where: short stacking energy: -131.117 Base-Backbone interact. energy: -0.037 local terms energy: -135.102549 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -20.582 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -37.194 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: 2 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -406.760357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.760357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.079820 (E_RNA) where: Base-Base interactions energy: -272.907 where: short stacking energy: -131.411 Base-Backbone interact. energy: -0.766 local terms energy: -133.407100 where: bonds (distance) C4'-P energy: -24.324 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -28.244 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -38.331 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -410.132448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.132448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.191165 (E_RNA) where: Base-Base interactions energy: -285.461 where: short stacking energy: -126.212 Base-Backbone interact. energy: -0.187 local terms energy: -124.544005 where: bonds (distance) C4'-P energy: -16.377 bonds (distance) P-C4' energy: -22.945 flat angles C4'-P-C4' energy: -27.603 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -38.585 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: 10 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -398.996594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.996594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.453803 (E_RNA) where: Base-Base interactions energy: -278.303 where: short stacking energy: -126.664 Base-Backbone interact. energy: -0.944 local terms energy: -120.206073 where: bonds (distance) C4'-P energy: -21.617 bonds (distance) P-C4' energy: -18.514 flat angles C4'-P-C4' energy: -26.560 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: -35.214 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: 5, replica: 8 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -382.399902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.399902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.702106 (E_RNA) where: Base-Base interactions energy: -273.768 where: short stacking energy: -108.741 Base-Backbone interact. energy: -0.382 local terms energy: -108.552162 where: bonds (distance) C4'-P energy: -14.391 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -25.180 flat angles P-C4'-P energy: -15.570 tors. eta vs tors. theta energy: -28.596 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -370.388938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.388938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.858870 (E_RNA) where: Base-Base interactions energy: -254.875 where: short stacking energy: -114.274 Base-Backbone interact. energy: -0.098 local terms energy: -115.885953 where: bonds (distance) C4'-P energy: -24.903 bonds (distance) P-C4' energy: -22.964 flat angles C4'-P-C4' energy: -24.686 flat angles P-C4'-P energy: -11.740 tors. eta vs tors. theta energy: -31.593 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -342.330353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.330353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.614127 (E_RNA) where: Base-Base interactions energy: -243.195 where: short stacking energy: -107.222 Base-Backbone interact. energy: -0.211 local terms energy: -99.208763 where: bonds (distance) C4'-P energy: -15.450 bonds (distance) P-C4' energy: -16.042 flat angles C4'-P-C4' energy: -23.721 flat angles P-C4'-P energy: -16.665 tors. eta vs tors. theta energy: -27.331 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: 6 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -347.115386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.115386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.291099 (E_RNA) where: Base-Base interactions energy: -238.080 where: short stacking energy: -107.598 Base-Backbone interact. energy: -0.131 local terms energy: -109.080239 where: bonds (distance) C4'-P energy: -17.751 bonds (distance) P-C4' energy: -14.757 flat angles C4'-P-C4' energy: -28.695 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: -27.662 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: 5 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -344.669270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.669270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.055287 (E_RNA) where: Base-Base interactions energy: -231.363 where: short stacking energy: -99.751 Base-Backbone interact. energy: -0.165 local terms energy: -113.527620 where: bonds (distance) C4'-P energy: -24.344 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -25.280 flat angles P-C4'-P energy: -16.801 tors. eta vs tors. theta energy: -23.887 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -326.433419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.433419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.759852 (E_RNA) where: Base-Base interactions energy: -234.291 where: short stacking energy: -94.224 Base-Backbone interact. energy: -0.350 local terms energy: -92.119024 where: bonds (distance) C4'-P energy: -15.686 bonds (distance) P-C4' energy: -19.985 flat angles C4'-P-C4' energy: -17.215 flat angles P-C4'-P energy: -14.457 tors. eta vs tors. theta energy: -24.776 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -410.818238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.818238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.834250 (E_RNA) where: Base-Base interactions energy: -283.941 where: short stacking energy: -127.220 Base-Backbone interact. energy: -0.395 local terms energy: -126.497875 where: bonds (distance) C4'-P energy: -18.534 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -35.374 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -409.833689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.833689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.926559 (E_RNA) where: Base-Base interactions energy: -279.499 where: short stacking energy: -131.708 Base-Backbone interact. energy: -0.424 local terms energy: -130.003562 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -23.510 flat angles C4'-P-C4' energy: -26.594 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: -38.807 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: 337 Temperature: 1.000000 Total energy: -421.791994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.791994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.860946 (E_RNA) where: Base-Base interactions energy: -284.768 where: short stacking energy: -128.989 Base-Backbone interact. energy: -0.003 local terms energy: -137.089104 where: bonds (distance) C4'-P energy: -22.275 bonds (distance) P-C4' energy: -23.769 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -37.300 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: 8 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -390.764006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.764006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.117951 (E_RNA) where: Base-Base interactions energy: -279.004 where: short stacking energy: -126.317 Base-Backbone interact. energy: -0.151 local terms energy: -111.963396 where: bonds (distance) C4'-P energy: -17.197 bonds (distance) P-C4' energy: -19.340 flat angles C4'-P-C4' energy: -20.144 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -34.896 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: 10 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -386.032586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.032586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.188649 (E_RNA) where: Base-Base interactions energy: -268.861 where: short stacking energy: -114.112 Base-Backbone interact. energy: -0.006 local terms energy: -117.322154 where: bonds (distance) C4'-P energy: -14.476 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -19.881 flat angles P-C4'-P energy: -19.478 tors. eta vs tors. theta energy: -37.807 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -362.981800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.981800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.295459 (E_RNA) where: Base-Base interactions energy: -250.263 where: short stacking energy: -111.455 Base-Backbone interact. energy: -0.328 local terms energy: -112.704550 where: bonds (distance) C4'-P energy: -20.824 bonds (distance) P-C4' energy: -21.938 flat angles C4'-P-C4' energy: -23.337 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: -29.922 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -359.559468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.559468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.693864 (E_RNA) where: Base-Base interactions energy: -248.529 where: short stacking energy: -105.499 Base-Backbone interact. energy: -0.594 local terms energy: -110.571164 where: bonds (distance) C4'-P energy: -17.383 bonds (distance) P-C4' energy: -19.001 flat angles C4'-P-C4' energy: -24.967 flat angles P-C4'-P energy: -18.532 tors. eta vs tors. theta energy: -30.688 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: 8, replica: 6 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -363.395424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.395424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.725683 (E_RNA) where: Base-Base interactions energy: -250.760 where: short stacking energy: -114.140 Base-Backbone interact. energy: -0.126 local terms energy: -112.839105 where: bonds (distance) C4'-P energy: -22.493 bonds (distance) P-C4' energy: -20.828 flat angles C4'-P-C4' energy: -23.630 flat angles P-C4'-P energy: -13.773 tors. eta vs tors. theta energy: -32.116 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -347.890012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.890012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.203343 (E_RNA) where: Base-Base interactions energy: -240.898 where: short stacking energy: -102.813 Base-Backbone interact. energy: 1.866 local terms energy: -109.171330 where: bonds (distance) C4'-P energy: -19.299 bonds (distance) P-C4' energy: -23.169 flat angles C4'-P-C4' energy: -19.337 flat angles P-C4'-P energy: -16.133 tors. eta vs tors. theta energy: -31.234 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: 9 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -330.682117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.682117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.958540 (E_RNA) where: Base-Base interactions energy: -228.881 where: short stacking energy: -88.033 Base-Backbone interact. energy: -0.022 local terms energy: -102.054799 where: bonds (distance) C4'-P energy: -21.173 bonds (distance) P-C4' energy: -11.812 flat angles C4'-P-C4' energy: -23.708 flat angles P-C4'-P energy: -17.057 tors. eta vs tors. theta energy: -28.305 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -421.200682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.200682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.602577 (E_RNA) where: Base-Base interactions energy: -290.268 where: short stacking energy: -132.225 Base-Backbone interact. energy: -0.235 local terms energy: -131.099624 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -22.067 flat angles C4'-P-C4' energy: -25.094 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -37.081 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: 7 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -413.641375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.641375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.946902 (E_RNA) where: Base-Base interactions energy: -282.172 where: short stacking energy: -126.101 Base-Backbone interact. energy: -0.042 local terms energy: -131.732424 where: bonds (distance) C4'-P energy: -24.055 bonds (distance) P-C4' energy: -21.762 flat angles C4'-P-C4' energy: -26.898 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -35.230 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -404.451556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.451556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.543010 (E_RNA) where: Base-Base interactions energy: -273.317 where: short stacking energy: -120.853 Base-Backbone interact. energy: -0.004 local terms energy: -131.222617 where: bonds (distance) C4'-P energy: -27.176 bonds (distance) P-C4' energy: -21.906 flat angles C4'-P-C4' energy: -25.813 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -37.560 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: 8 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -386.808133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.808133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.349628 (E_RNA) where: Base-Base interactions energy: -260.050 where: short stacking energy: -113.176 Base-Backbone interact. energy: -0.419 local terms energy: -126.881029 where: bonds (distance) C4'-P energy: -24.581 bonds (distance) P-C4' energy: -25.938 flat angles C4'-P-C4' energy: -23.516 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -32.663 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -385.907944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.907944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.314199 (E_RNA) where: Base-Base interactions energy: -269.639 where: short stacking energy: -113.012 Base-Backbone interact. energy: -0.248 local terms energy: -116.427639 where: bonds (distance) C4'-P energy: -17.328 bonds (distance) P-C4' energy: -19.239 flat angles C4'-P-C4' energy: -23.826 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -34.182 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -372.657574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.657574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.092616 (E_RNA) where: Base-Base interactions energy: -255.689 where: short stacking energy: -111.283 Base-Backbone interact. energy: -0.175 local terms energy: -117.228128 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -21.193 flat angles C4'-P-C4' energy: -25.920 flat angles P-C4'-P energy: -14.648 tors. eta vs tors. theta energy: -32.723 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -358.416404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.416404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.563664 (E_RNA) where: Base-Base interactions energy: -258.363 where: short stacking energy: -106.846 Base-Backbone interact. energy: -0.261 local terms energy: -99.940035 where: bonds (distance) C4'-P energy: -16.300 bonds (distance) P-C4' energy: -13.302 flat angles C4'-P-C4' energy: -21.244 flat angles P-C4'-P energy: -13.272 tors. eta vs tors. theta energy: -35.822 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: 1 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -344.545307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.545307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.024899 (E_RNA) where: Base-Base interactions energy: -227.691 where: short stacking energy: -103.796 Base-Backbone interact. energy: -0.308 local terms energy: -117.025999 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -23.476 flat angles P-C4'-P energy: -16.557 tors. eta vs tors. theta energy: -28.533 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -342.869740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.869740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.568816 (E_RNA) where: Base-Base interactions energy: -223.620 where: short stacking energy: -100.132 Base-Backbone interact. energy: 0.377 local terms energy: -120.326548 where: bonds (distance) C4'-P energy: -21.554 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -24.720 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -28.467 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -352.532328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.532328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.682419 (E_RNA) where: Base-Base interactions energy: -254.811 where: short stacking energy: -109.142 Base-Backbone interact. energy: -0.054 local terms energy: -97.817949 where: bonds (distance) C4'-P energy: -21.861 bonds (distance) P-C4' energy: -19.377 flat angles C4'-P-C4' energy: -15.585 flat angles P-C4'-P energy: -13.884 tors. eta vs tors. theta energy: -27.112 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -420.162267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.162267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.258577 (E_RNA) where: Base-Base interactions energy: -286.925 where: short stacking energy: -129.073 Base-Backbone interact. energy: -0.735 local terms energy: -132.598647 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -25.664 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -34.215 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -410.458821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.458821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.908644 (E_RNA) where: Base-Base interactions energy: -279.262 where: short stacking energy: -120.180 Base-Backbone interact. energy: -0.115 local terms energy: -131.531018 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -26.541 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -36.248 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: 3, replica: 7 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -384.060845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.060845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.259036 (E_RNA) where: Base-Base interactions energy: -259.377 where: short stacking energy: -121.563 Base-Backbone interact. energy: -0.042 local terms energy: -124.839648 where: bonds (distance) C4'-P energy: -25.611 bonds (distance) P-C4' energy: -23.993 flat angles C4'-P-C4' energy: -23.853 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -33.906 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: 8 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -390.549507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.549507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.618348 (E_RNA) where: Base-Base interactions energy: -265.331 where: short stacking energy: -118.770 Base-Backbone interact. energy: -0.110 local terms energy: -125.177083 where: bonds (distance) C4'-P energy: -18.651 bonds (distance) P-C4' energy: -24.620 flat angles C4'-P-C4' energy: -27.247 flat angles P-C4'-P energy: -18.765 tors. eta vs tors. theta energy: -35.894 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: 10 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -377.784909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.784909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.153306 (E_RNA) where: Base-Base interactions energy: -249.800 where: short stacking energy: -112.398 Base-Backbone interact. energy: -0.761 local terms energy: -127.592074 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -25.316 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -19.444 tors. eta vs tors. theta energy: -35.627 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: 6 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -384.950558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.950558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.259427 (E_RNA) where: Base-Base interactions energy: -267.780 where: short stacking energy: -125.255 Base-Backbone interact. energy: -0.596 local terms energy: -116.883514 where: bonds (distance) C4'-P energy: -16.328 bonds (distance) P-C4' energy: -23.428 flat angles C4'-P-C4' energy: -27.156 flat angles P-C4'-P energy: -14.744 tors. eta vs tors. theta energy: -35.228 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -370.467401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.467401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.706606 (E_RNA) where: Base-Base interactions energy: -256.638 where: short stacking energy: -112.284 Base-Backbone interact. energy: -0.301 local terms energy: -113.768430 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -21.231 flat angles P-C4'-P energy: -12.069 tors. eta vs tors. theta energy: -31.965 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: 5 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -327.451547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.451547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.693230 (E_RNA) where: Base-Base interactions energy: -231.375 where: short stacking energy: -101.185 Base-Backbone interact. energy: -0.101 local terms energy: -96.218025 where: bonds (distance) C4'-P energy: -22.431 bonds (distance) P-C4' energy: -9.441 flat angles C4'-P-C4' energy: -24.588 flat angles P-C4'-P energy: -14.954 tors. eta vs tors. theta energy: -24.804 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -343.844713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.844713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.024119 (E_RNA) where: Base-Base interactions energy: -243.661 where: short stacking energy: -101.461 Base-Backbone interact. energy: -0.377 local terms energy: -99.986280 where: bonds (distance) C4'-P energy: -24.315 bonds (distance) P-C4' energy: -16.518 flat angles C4'-P-C4' energy: -22.526 flat angles P-C4'-P energy: -11.899 tors. eta vs tors. theta energy: -24.728 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: 9 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -335.517434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.517434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.721546 (E_RNA) where: Base-Base interactions energy: -231.658 where: short stacking energy: -104.880 Base-Backbone interact. energy: -1.380 local terms energy: -102.683372 where: bonds (distance) C4'-P energy: -24.029 bonds (distance) P-C4' energy: -18.882 flat angles C4'-P-C4' energy: -22.501 flat angles P-C4'-P energy: -7.466 tors. eta vs tors. theta energy: -29.805 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: 1, replica: 2 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -418.067036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.067036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.188875 (E_RNA) where: Base-Base interactions energy: -274.678 where: short stacking energy: -133.283 Base-Backbone interact. energy: -0.054 local terms energy: -143.456929 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -22.911 flat angles C4'-P-C4' energy: -28.686 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -43.140 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -408.099418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.099418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.120541 (E_RNA) where: Base-Base interactions energy: -282.569 where: short stacking energy: -130.022 Base-Backbone interact. energy: -0.043 local terms energy: -125.508206 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -26.090 flat angles P-C4'-P energy: -16.086 tors. eta vs tors. theta energy: -33.817 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: 8 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -400.467606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.467606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.401219 (E_RNA) where: Base-Base interactions energy: -275.451 where: short stacking energy: -126.559 Base-Backbone interact. energy: -0.022 local terms energy: -125.928931 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -18.551 flat angles C4'-P-C4' energy: -27.599 flat angles P-C4'-P energy: -18.745 tors. eta vs tors. theta energy: -38.851 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -382.841194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.841194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.064451 (E_RNA) where: Base-Base interactions energy: -259.888 where: short stacking energy: -122.919 Base-Backbone interact. energy: -0.172 local terms energy: -123.004238 where: bonds (distance) C4'-P energy: -21.504 bonds (distance) P-C4' energy: -17.627 flat angles C4'-P-C4' energy: -27.064 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: -37.907 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: 6 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -385.417626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.417626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.685352 (E_RNA) where: Base-Base interactions energy: -263.525 where: short stacking energy: -122.419 Base-Backbone interact. energy: -0.309 local terms energy: -121.851647 where: bonds (distance) C4'-P energy: -19.774 bonds (distance) P-C4' energy: -24.837 flat angles C4'-P-C4' energy: -27.183 flat angles P-C4'-P energy: -13.200 tors. eta vs tors. theta energy: -36.858 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: 10 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -374.125578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.125578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.362990 (E_RNA) where: Base-Base interactions energy: -260.415 where: short stacking energy: -109.675 Base-Backbone interact. energy: -0.120 local terms energy: -113.827722 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -16.761 flat angles C4'-P-C4' energy: -27.124 flat angles P-C4'-P energy: -14.000 tors. eta vs tors. theta energy: -34.530 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: 3 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -370.408285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.408285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.220594 (E_RNA) where: Base-Base interactions energy: -261.012 where: short stacking energy: -111.573 Base-Backbone interact. energy: -0.726 local terms energy: -109.482994 where: bonds (distance) C4'-P energy: -14.747 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -20.004 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -32.040 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -345.448297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.448297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.905633 (E_RNA) where: Base-Base interactions energy: -222.784 where: short stacking energy: -106.043 Base-Backbone interact. energy: -1.272 local terms energy: -121.849872 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -24.887 flat angles P-C4'-P energy: -16.886 tors. eta vs tors. theta energy: -30.656 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -339.969574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.969574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.734910 (E_RNA) where: Base-Base interactions energy: -231.036 where: short stacking energy: -107.178 Base-Backbone interact. energy: 0.060 local terms energy: -109.758746 where: bonds (distance) C4'-P energy: -17.167 bonds (distance) P-C4' energy: -19.587 flat angles C4'-P-C4' energy: -25.942 flat angles P-C4'-P energy: -15.823 tors. eta vs tors. theta energy: -31.240 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -332.267395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.267395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.472658 (E_RNA) where: Base-Base interactions energy: -221.429 where: short stacking energy: -97.997 Base-Backbone interact. energy: -0.798 local terms energy: -110.245479 where: bonds (distance) C4'-P energy: -14.259 bonds (distance) P-C4' energy: -22.836 flat angles C4'-P-C4' energy: -21.732 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -30.713 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -413.240542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.240542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.419949 (E_RNA) where: Base-Base interactions energy: -281.067 where: short stacking energy: -121.140 Base-Backbone interact. energy: -0.265 local terms energy: -132.088721 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -26.872 flat angles C4'-P-C4' energy: -26.910 flat angles P-C4'-P energy: -14.654 tors. eta vs tors. theta energy: -39.454 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: 341 Temperature: 0.950000 Total energy: -414.515283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.515283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.918832 (E_RNA) where: Base-Base interactions energy: -286.213 where: short stacking energy: -130.746 Base-Backbone interact. energy: -0.169 local terms energy: -128.536470 where: bonds (distance) C4'-P energy: -21.662 bonds (distance) P-C4' energy: -20.217 flat angles C4'-P-C4' energy: -27.198 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -38.734 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -407.448300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.448300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.725929 (E_RNA) where: Base-Base interactions energy: -276.183 where: short stacking energy: -126.272 Base-Backbone interact. energy: -0.422 local terms energy: -131.121509 where: bonds (distance) C4'-P energy: -26.224 bonds (distance) P-C4' energy: -22.478 flat angles C4'-P-C4' energy: -28.325 flat angles P-C4'-P energy: -16.308 tors. eta vs tors. theta energy: -37.787 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: 6 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -389.711523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.711523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.957202 (E_RNA) where: Base-Base interactions energy: -270.706 where: short stacking energy: -124.211 Base-Backbone interact. energy: 2.621 local terms energy: -121.872604 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -24.431 flat angles P-C4'-P energy: -17.564 tors. eta vs tors. theta energy: -33.985 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -367.787408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.787408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.146492 (E_RNA) where: Base-Base interactions energy: -248.028 where: short stacking energy: -102.548 Base-Backbone interact. energy: -0.105 local terms energy: -120.013159 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -24.746 flat angles P-C4'-P energy: -18.351 tors. eta vs tors. theta energy: -29.963 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -384.642961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.642961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.832751 (E_RNA) where: Base-Base interactions energy: -261.219 where: short stacking energy: -111.490 Base-Backbone interact. energy: -0.764 local terms energy: -122.849490 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -22.987 flat angles C4'-P-C4' energy: -25.678 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -35.841 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: 10 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -364.171291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.171291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.328397 (E_RNA) where: Base-Base interactions energy: -250.616 where: short stacking energy: -109.893 Base-Backbone interact. energy: -0.032 local terms energy: -113.679521 where: bonds (distance) C4'-P energy: -16.932 bonds (distance) P-C4' energy: -22.625 flat angles C4'-P-C4' energy: -25.618 flat angles P-C4'-P energy: -13.581 tors. eta vs tors. theta energy: -34.924 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: 1 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -353.606275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.606275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.649980 (E_RNA) where: Base-Base interactions energy: -240.927 where: short stacking energy: -110.161 Base-Backbone interact. energy: -0.529 local terms energy: -112.194062 where: bonds (distance) C4'-P energy: -19.661 bonds (distance) P-C4' energy: -12.504 flat angles C4'-P-C4' energy: -24.064 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -35.245 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -350.911218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.911218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.848431 (E_RNA) where: Base-Base interactions energy: -236.038 where: short stacking energy: -106.291 Base-Backbone interact. energy: -0.303 local terms energy: -115.507614 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -18.341 flat angles C4'-P-C4' energy: -22.799 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -30.656 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: 9 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -341.503888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.503888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.859398 (E_RNA) where: Base-Base interactions energy: -242.452 where: short stacking energy: -113.328 Base-Backbone interact. energy: 0.766 local terms energy: -100.172960 where: bonds (distance) C4'-P energy: -17.222 bonds (distance) P-C4' energy: -16.504 flat angles C4'-P-C4' energy: -24.895 flat angles P-C4'-P energy: -12.056 tors. eta vs tors. theta energy: -29.496 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: 2 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -417.883043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.883043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.241025 (E_RNA) where: Base-Base interactions energy: -287.388 where: short stacking energy: -130.354 Base-Backbone interact. energy: -0.016 local terms energy: -130.836991 where: bonds (distance) C4'-P energy: -20.602 bonds (distance) P-C4' energy: -26.000 flat angles C4'-P-C4' energy: -27.179 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -38.499 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -422.407547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.407547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.664339 (E_RNA) where: Base-Base interactions energy: -288.738 where: short stacking energy: -127.858 Base-Backbone interact. energy: -0.150 local terms energy: -133.776073 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -26.669 flat angles P-C4'-P energy: -16.490 tors. eta vs tors. theta energy: -38.812 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -400.733558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.733558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.764282 (E_RNA) where: Base-Base interactions energy: -268.284 where: short stacking energy: -119.188 Base-Backbone interact. energy: -0.359 local terms energy: -132.121286 where: bonds (distance) C4'-P energy: -26.183 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -25.892 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -39.028 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: 342 Temperature: 1.050000 Total energy: -391.768981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.768981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.937459 (E_RNA) where: Base-Base interactions energy: -267.572 where: short stacking energy: -128.635 Base-Backbone interact. energy: -0.206 local terms energy: -125.159752 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -22.180 flat angles C4'-P-C4' energy: -27.649 flat angles P-C4'-P energy: -18.445 tors. eta vs tors. theta energy: -35.852 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -394.484861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.484861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.525366 (E_RNA) where: Base-Base interactions energy: -262.816 where: short stacking energy: -118.243 Base-Backbone interact. energy: -0.018 local terms energy: -131.692118 where: bonds (distance) C4'-P energy: -21.091 bonds (distance) P-C4' energy: -23.723 flat angles C4'-P-C4' energy: -28.514 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -36.769 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: 7 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -374.285013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.285013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.472819 (E_RNA) where: Base-Base interactions energy: -255.643 where: short stacking energy: -116.386 Base-Backbone interact. energy: -0.145 local terms energy: -118.684621 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -21.706 flat angles C4'-P-C4' energy: -22.458 flat angles P-C4'-P energy: -16.031 tors. eta vs tors. theta energy: -36.647 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: 1 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -371.115162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.115162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.613252 (E_RNA) where: Base-Base interactions energy: -247.069 where: short stacking energy: -107.966 Base-Backbone interact. energy: -1.826 local terms energy: -122.717805 where: bonds (distance) C4'-P energy: -22.974 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -26.381 flat angles P-C4'-P energy: -16.852 tors. eta vs tors. theta energy: -33.510 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -359.421329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.421329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.622151 (E_RNA) where: Base-Base interactions energy: -245.115 where: short stacking energy: -108.961 Base-Backbone interact. energy: 1.965 local terms energy: -116.472258 where: bonds (distance) C4'-P energy: -21.401 bonds (distance) P-C4' energy: -17.438 flat angles C4'-P-C4' energy: -22.404 flat angles P-C4'-P energy: -17.514 tors. eta vs tors. theta energy: -37.716 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -351.548582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.548582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.017060 (E_RNA) where: Base-Base interactions energy: -243.547 where: short stacking energy: -108.343 Base-Backbone interact. energy: 0.259 local terms energy: -108.729014 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -20.617 flat angles C4'-P-C4' energy: -20.194 flat angles P-C4'-P energy: -11.165 tors. eta vs tors. theta energy: -32.369 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -337.602401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.602401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.068411 (E_RNA) where: Base-Base interactions energy: -232.563 where: short stacking energy: -100.850 Base-Backbone interact. energy: -0.072 local terms energy: -105.433783 where: bonds (distance) C4'-P energy: -22.088 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -21.424 flat angles P-C4'-P energy: -10.300 tors. eta vs tors. theta energy: -27.432 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: 1, replica: 2 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -417.192987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.192987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.224197 (E_RNA) where: Base-Base interactions energy: -276.076 where: short stacking energy: -130.169 Base-Backbone interact. energy: -0.012 local terms energy: -141.136346 where: bonds (distance) C4'-P energy: -25.868 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -28.440 flat angles P-C4'-P energy: -22.770 tors. eta vs tors. theta energy: -39.691 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: 343 Temperature: 0.950000 Total energy: -412.112207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.112207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.420525 (E_RNA) where: Base-Base interactions energy: -277.124 where: short stacking energy: -130.185 Base-Backbone interact. energy: -0.010 local terms energy: -135.286520 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -26.870 flat angles C4'-P-C4' energy: -26.232 flat angles P-C4'-P energy: -18.928 tors. eta vs tors. theta energy: -39.436 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -402.542164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.542164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.753392 (E_RNA) where: Base-Base interactions energy: -268.193 where: short stacking energy: -117.811 Base-Backbone interact. energy: -0.001 local terms energy: -134.559822 where: bonds (distance) C4'-P energy: -23.785 bonds (distance) P-C4' energy: -23.227 flat angles C4'-P-C4' energy: -27.525 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -39.750 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -391.813793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.813793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.066610 (E_RNA) where: Base-Base interactions energy: -273.983 where: short stacking energy: -124.691 Base-Backbone interact. energy: -0.015 local terms energy: -118.068714 where: bonds (distance) C4'-P energy: -15.527 bonds (distance) P-C4' energy: -22.037 flat angles C4'-P-C4' energy: -25.252 flat angles P-C4'-P energy: -19.302 tors. eta vs tors. theta energy: -35.950 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: 6 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -383.164381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.164381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.325162 (E_RNA) where: Base-Base interactions energy: -264.316 where: short stacking energy: -123.520 Base-Backbone interact. energy: -0.002 local terms energy: -119.007469 where: bonds (distance) C4'-P energy: -16.283 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -26.739 flat angles P-C4'-P energy: -16.583 tors. eta vs tors. theta energy: -36.509 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: 1 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -382.431627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.431627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.643497 (E_RNA) where: Base-Base interactions energy: -258.554 where: short stacking energy: -112.867 Base-Backbone interact. energy: -0.002 local terms energy: -124.087453 where: bonds (distance) C4'-P energy: -27.759 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -15.386 flat angles P-C4'-P energy: -17.646 tors. eta vs tors. theta energy: -38.620 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: 343 Temperature: 1.200000 Total energy: -365.706501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.706501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.182662 (E_RNA) where: Base-Base interactions energy: -250.917 where: short stacking energy: -104.772 Base-Backbone interact. energy: -0.643 local terms energy: -114.622435 where: bonds (distance) C4'-P energy: -20.924 bonds (distance) P-C4' energy: -18.158 flat angles C4'-P-C4' energy: -23.017 flat angles P-C4'-P energy: -17.402 tors. eta vs tors. theta energy: -35.121 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -356.563527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.563527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.051637 (E_RNA) where: Base-Base interactions energy: -244.123 where: short stacking energy: -111.163 Base-Backbone interact. energy: -0.433 local terms energy: -112.496309 where: bonds (distance) C4'-P energy: -21.469 bonds (distance) P-C4' energy: -24.401 flat angles C4'-P-C4' energy: -20.683 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -28.003 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: 9 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -316.244363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.244363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.285687 (E_RNA) where: Base-Base interactions energy: -233.628 where: short stacking energy: -93.900 Base-Backbone interact. energy: -0.242 local terms energy: -82.415190 where: bonds (distance) C4'-P energy: -15.904 bonds (distance) P-C4' energy: -17.082 flat angles C4'-P-C4' energy: -18.255 flat angles P-C4'-P energy: -5.565 tors. eta vs tors. theta energy: -25.609 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: 5 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -323.982960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.982960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.502335 (E_RNA) where: Base-Base interactions energy: -220.638 where: short stacking energy: -100.630 Base-Backbone interact. energy: -0.085 local terms energy: -103.779217 where: bonds (distance) C4'-P energy: -21.280 bonds (distance) P-C4' energy: -18.757 flat angles C4'-P-C4' energy: -18.550 flat angles P-C4'-P energy: -14.435 tors. eta vs tors. theta energy: -30.757 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: 1, replica: 2 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -413.807531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.807531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.855677 (E_RNA) where: Base-Base interactions energy: -286.435 where: short stacking energy: -125.520 Base-Backbone interact. energy: -0.148 local terms energy: -127.272507 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -23.431 flat angles C4'-P-C4' energy: -25.516 flat angles P-C4'-P energy: -19.941 tors. eta vs tors. theta energy: -35.533 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: 8 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -405.758865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.758865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.024971 (E_RNA) where: Base-Base interactions energy: -270.044 where: short stacking energy: -123.667 Base-Backbone interact. energy: -0.758 local terms energy: -135.222889 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -24.659 flat angles C4'-P-C4' energy: -27.176 flat angles P-C4'-P energy: -16.467 tors. eta vs tors. theta energy: -40.939 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -403.843532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.843532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.879715 (E_RNA) where: Base-Base interactions energy: -273.290 where: short stacking energy: -127.375 Base-Backbone interact. energy: -0.002 local terms energy: -130.588091 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -27.076 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -34.279 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -401.947620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.947620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.396320 (E_RNA) where: Base-Base interactions energy: -275.932 where: short stacking energy: -121.835 Base-Backbone interact. energy: -0.383 local terms energy: -126.080952 where: bonds (distance) C4'-P energy: -21.777 bonds (distance) P-C4' energy: -23.307 flat angles C4'-P-C4' energy: -25.724 flat angles P-C4'-P energy: -16.806 tors. eta vs tors. theta energy: -38.468 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -403.969002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.969002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.286481 (E_RNA) where: Base-Base interactions energy: -268.821 where: short stacking energy: -120.367 Base-Backbone interact. energy: -0.225 local terms energy: -135.240194 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -41.518 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: 1 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -363.754948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.754948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.059778 (E_RNA) where: Base-Base interactions energy: -250.185 where: short stacking energy: -107.094 Base-Backbone interact. energy: 0.093 local terms energy: -113.968120 where: bonds (distance) C4'-P energy: -21.248 bonds (distance) P-C4' energy: -22.981 flat angles C4'-P-C4' energy: -25.534 flat angles P-C4'-P energy: -13.338 tors. eta vs tors. theta energy: -30.866 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: 10 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -353.662928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.662928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.276076 (E_RNA) where: Base-Base interactions energy: -237.182 where: short stacking energy: -102.897 Base-Backbone interact. energy: -0.166 local terms energy: -116.927803 where: bonds (distance) C4'-P energy: -18.654 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -22.361 flat angles P-C4'-P energy: -17.169 tors. eta vs tors. theta energy: -32.504 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -366.166998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.166998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.686005 (E_RNA) where: Base-Base interactions energy: -254.977 where: short stacking energy: -115.232 Base-Backbone interact. energy: -0.003 local terms energy: -111.705149 where: bonds (distance) C4'-P energy: -18.340 bonds (distance) P-C4' energy: -18.749 flat angles C4'-P-C4' energy: -23.030 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -31.945 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -349.494030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.494030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.103202 (E_RNA) where: Base-Base interactions energy: -237.218 where: short stacking energy: -98.975 Base-Backbone interact. energy: -0.030 local terms energy: -112.855442 where: bonds (distance) C4'-P energy: -17.641 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -22.954 flat angles P-C4'-P energy: -14.480 tors. eta vs tors. theta energy: -31.055 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: 10, replica: 5 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -329.932546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.932546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.100538 (E_RNA) where: Base-Base interactions energy: -237.638 where: short stacking energy: -100.128 Base-Backbone interact. energy: -0.804 local terms energy: -91.658584 where: bonds (distance) C4'-P energy: -7.391 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -24.172 flat angles P-C4'-P energy: -9.295 tors. eta vs tors. theta energy: -26.959 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -411.226751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.226751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.469910 (E_RNA) where: Base-Base interactions energy: -280.608 where: short stacking energy: -132.662 Base-Backbone interact. energy: 1.133 local terms energy: -131.994293 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -20.830 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -37.902 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -407.495774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.495774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.633421 (E_RNA) where: Base-Base interactions energy: -277.694 where: short stacking energy: -122.960 Base-Backbone interact. energy: -0.002 local terms energy: -129.937637 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -23.532 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -40.229 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: 8 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -412.948596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.948596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.117915 (E_RNA) where: Base-Base interactions energy: -290.112 where: short stacking energy: -130.952 Base-Backbone interact. energy: -0.000 local terms energy: -123.005268 where: bonds (distance) C4'-P energy: -21.504 bonds (distance) P-C4' energy: -23.139 flat angles C4'-P-C4' energy: -21.453 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -36.976 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -393.286103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.286103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.680614 (E_RNA) where: Base-Base interactions energy: -273.189 where: short stacking energy: -120.632 Base-Backbone interact. energy: -0.274 local terms energy: -120.218309 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -22.791 flat angles C4'-P-C4' energy: -23.596 flat angles P-C4'-P energy: -15.305 tors. eta vs tors. theta energy: -34.055 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -396.470034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.470034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.600189 (E_RNA) where: Base-Base interactions energy: -265.598 where: short stacking energy: -124.509 Base-Backbone interact. energy: -0.061 local terms energy: -130.941675 where: bonds (distance) C4'-P energy: -22.365 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -27.239 flat angles P-C4'-P energy: -18.722 tors. eta vs tors. theta energy: -35.610 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: 1 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -363.808906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.808906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.077293 (E_RNA) where: Base-Base interactions energy: -250.490 where: short stacking energy: -111.482 Base-Backbone interact. energy: 0.622 local terms energy: -114.209367 where: bonds (distance) C4'-P energy: -18.944 bonds (distance) P-C4' energy: -22.480 flat angles C4'-P-C4' energy: -24.337 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -31.856 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -364.387870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.387870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.714811 (E_RNA) where: Base-Base interactions energy: -245.729 where: short stacking energy: -108.294 Base-Backbone interact. energy: -0.014 local terms energy: -118.971867 where: bonds (distance) C4'-P energy: -26.219 bonds (distance) P-C4' energy: -21.512 flat angles C4'-P-C4' energy: -25.029 flat angles P-C4'-P energy: -15.903 tors. eta vs tors. theta energy: -30.308 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -337.249561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.249561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.398357 (E_RNA) where: Base-Base interactions energy: -230.972 where: short stacking energy: -97.032 Base-Backbone interact. energy: -0.563 local terms energy: -105.864153 where: bonds (distance) C4'-P energy: -20.594 bonds (distance) P-C4' energy: -23.615 flat angles C4'-P-C4' energy: -20.812 flat angles P-C4'-P energy: -14.045 tors. eta vs tors. theta energy: -26.799 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: 7 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -344.922536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.922536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.994751 (E_RNA) where: Base-Base interactions energy: -244.421 where: short stacking energy: -103.801 Base-Backbone interact. energy: 0.496 local terms energy: -101.070132 where: bonds (distance) C4'-P energy: -20.949 bonds (distance) P-C4' energy: -21.436 flat angles C4'-P-C4' energy: -20.515 flat angles P-C4'-P energy: -13.122 tors. eta vs tors. theta energy: -25.047 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: 5 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -335.366409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.366409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.610175 (E_RNA) where: Base-Base interactions energy: -233.016 where: short stacking energy: -106.966 Base-Backbone interact. energy: -0.220 local terms energy: -102.373851 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -19.307 flat angles C4'-P-C4' energy: -25.816 flat angles P-C4'-P energy: -5.038 tors. eta vs tors. theta energy: -30.338 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: 1, replica: 3 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -416.137234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.137234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.251049 (E_RNA) where: Base-Base interactions energy: -281.916 where: short stacking energy: -128.013 Base-Backbone interact. energy: -0.455 local terms energy: -133.879360 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -25.859 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -36.849 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: 2 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -421.388159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.388159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.443722 (E_RNA) where: Base-Base interactions energy: -280.490 where: short stacking energy: -137.195 Base-Backbone interact. energy: -0.163 local terms energy: -140.791133 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -41.329 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -398.255697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.255697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.318914 (E_RNA) where: Base-Base interactions energy: -279.997 where: short stacking energy: -123.965 Base-Backbone interact. energy: -0.597 local terms energy: -117.724704 where: bonds (distance) C4'-P energy: -17.882 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -26.465 flat angles P-C4'-P energy: -13.169 tors. eta vs tors. theta energy: -37.268 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: 8 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -397.393707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.393707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.882093 (E_RNA) where: Base-Base interactions energy: -268.860 where: short stacking energy: -122.727 Base-Backbone interact. energy: -0.001 local terms energy: -129.020854 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -22.231 flat angles C4'-P-C4' energy: -22.344 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -39.218 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: 5, replica: 1 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -385.284948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.284948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.411799 (E_RNA) where: Base-Base interactions energy: -262.915 where: short stacking energy: -116.612 Base-Backbone interact. energy: -0.579 local terms energy: -121.918295 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -22.772 flat angles C4'-P-C4' energy: -28.020 flat angles P-C4'-P energy: -16.302 tors. eta vs tors. theta energy: -33.416 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: 346 Temperature: 1.150000 Total energy: -393.132046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.132046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.375798 (E_RNA) where: Base-Base interactions energy: -266.564 where: short stacking energy: -119.345 Base-Backbone interact. energy: 0.493 local terms energy: -127.304232 where: bonds (distance) C4'-P energy: -18.058 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -28.660 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -34.249 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -360.764898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.764898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.992155 (E_RNA) where: Base-Base interactions energy: -254.791 where: short stacking energy: -115.270 Base-Backbone interact. energy: -0.014 local terms energy: -106.187494 where: bonds (distance) C4'-P energy: -17.821 bonds (distance) P-C4' energy: -20.243 flat angles C4'-P-C4' energy: -22.700 flat angles P-C4'-P energy: -14.884 tors. eta vs tors. theta energy: -30.539 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -349.085051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.085051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.170682 (E_RNA) where: Base-Base interactions energy: -244.111 where: short stacking energy: -104.569 Base-Backbone interact. energy: -0.242 local terms energy: -104.817467 where: bonds (distance) C4'-P energy: -21.955 bonds (distance) P-C4' energy: -21.140 flat angles C4'-P-C4' energy: -21.631 flat angles P-C4'-P energy: -13.253 tors. eta vs tors. theta energy: -26.838 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: 9, replica: 7 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -342.809740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.809740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.287413 (E_RNA) where: Base-Base interactions energy: -236.571 where: short stacking energy: -104.675 Base-Backbone interact. energy: -0.058 local terms energy: -106.658777 where: bonds (distance) C4'-P energy: -13.073 bonds (distance) P-C4' energy: -19.446 flat angles C4'-P-C4' energy: -22.005 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -31.095 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -357.478969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.478969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.713321 (E_RNA) where: Base-Base interactions energy: -240.875 where: short stacking energy: -117.725 Base-Backbone interact. energy: -0.607 local terms energy: -116.231604 where: bonds (distance) C4'-P energy: -23.214 bonds (distance) P-C4' energy: -21.920 flat angles C4'-P-C4' energy: -21.608 flat angles P-C4'-P energy: -14.448 tors. eta vs tors. theta energy: -35.041 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: 1, replica: 3 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -423.515179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.515179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.579059 (E_RNA) where: Base-Base interactions energy: -287.461 where: short stacking energy: -131.516 Base-Backbone interact. energy: -0.001 local terms energy: -136.117755 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -25.807 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -38.930 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: 2 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -412.736084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.736084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.750797 (E_RNA) where: Base-Base interactions energy: -273.822 where: short stacking energy: -124.276 Base-Backbone interact. energy: 0.137 local terms energy: -139.065591 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -25.558 flat angles P-C4'-P energy: -21.539 tors. eta vs tors. theta energy: -39.292 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: 4 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -400.777450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.777450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.061775 (E_RNA) where: Base-Base interactions energy: -273.723 where: short stacking energy: -115.078 Base-Backbone interact. energy: -0.890 local terms energy: -126.448090 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -22.282 flat angles C4'-P-C4' energy: -24.364 flat angles P-C4'-P energy: -20.559 tors. eta vs tors. theta energy: -33.605 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -392.446943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.446943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.574102 (E_RNA) where: Base-Base interactions energy: -259.788 where: short stacking energy: -119.556 Base-Backbone interact. energy: -0.297 local terms energy: -132.489493 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -26.658 flat angles P-C4'-P energy: -15.162 tors. eta vs tors. theta energy: -37.738 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -364.477762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.477762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.125032 (E_RNA) where: Base-Base interactions energy: -248.548 where: short stacking energy: -111.431 Base-Backbone interact. energy: -0.611 local terms energy: -115.965621 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -22.004 flat angles P-C4'-P energy: -9.168 tors. eta vs tors. theta energy: -30.867 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -368.810725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.810725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.820697 (E_RNA) where: Base-Base interactions energy: -252.199 where: short stacking energy: -112.206 Base-Backbone interact. energy: -0.098 local terms energy: -117.523884 where: bonds (distance) C4'-P energy: -21.877 bonds (distance) P-C4' energy: -23.460 flat angles C4'-P-C4' energy: -25.946 flat angles P-C4'-P energy: -12.511 tors. eta vs tors. theta energy: -33.729 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -358.464260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.464260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.701527 (E_RNA) where: Base-Base interactions energy: -247.862 where: short stacking energy: -105.861 Base-Backbone interact. energy: -0.558 local terms energy: -110.281634 where: bonds (distance) C4'-P energy: -15.877 bonds (distance) P-C4' energy: -20.077 flat angles C4'-P-C4' energy: -25.433 flat angles P-C4'-P energy: -16.270 tors. eta vs tors. theta energy: -32.625 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: 7 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -359.785616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.785616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.640191 (E_RNA) where: Base-Base interactions energy: -231.289 where: short stacking energy: -112.410 Base-Backbone interact. energy: -0.003 local terms energy: -129.348290 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -23.044 flat angles C4'-P-C4' energy: -27.561 flat angles P-C4'-P energy: -17.332 tors. eta vs tors. theta energy: -36.004 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -337.206351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.206351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.343913 (E_RNA) where: Base-Base interactions energy: -222.445 where: short stacking energy: -96.979 Base-Backbone interact. energy: -0.186 local terms energy: -114.713417 where: bonds (distance) C4'-P energy: -21.517 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -20.209 flat angles P-C4'-P energy: -15.689 tors. eta vs tors. theta energy: -30.506 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: 5 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -341.034811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.034811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.276102 (E_RNA) where: Base-Base interactions energy: -239.493 where: short stacking energy: -105.505 Base-Backbone interact. energy: -0.024 local terms energy: -101.758895 where: bonds (distance) C4'-P energy: -19.715 bonds (distance) P-C4' energy: -20.266 flat angles C4'-P-C4' energy: -23.250 flat angles P-C4'-P energy: -7.987 tors. eta vs tors. theta energy: -30.540 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: 2 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -410.321057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.321057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.471286 (E_RNA) where: Base-Base interactions energy: -281.145 where: short stacking energy: -121.343 Base-Backbone interact. energy: -0.302 local terms energy: -129.024124 where: bonds (distance) C4'-P energy: -24.208 bonds (distance) P-C4' energy: -24.256 flat angles C4'-P-C4' energy: -26.191 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -32.497 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: 348 Temperature: 0.950000 Total energy: -424.410451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.410451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.617528 (E_RNA) where: Base-Base interactions energy: -286.653 where: short stacking energy: -131.007 Base-Backbone interact. energy: -1.062 local terms energy: -136.902154 where: bonds (distance) C4'-P energy: -28.137 bonds (distance) P-C4' energy: -25.850 flat angles C4'-P-C4' energy: -25.568 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -39.793 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: 4 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -397.681716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.681716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.781621 (E_RNA) where: Base-Base interactions energy: -272.883 where: short stacking energy: -122.028 Base-Backbone interact. energy: -0.002 local terms energy: -124.897179 where: bonds (distance) C4'-P energy: -19.765 bonds (distance) P-C4' energy: -21.070 flat angles C4'-P-C4' energy: -26.536 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -37.714 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: 1 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -389.553945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.553945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.975137 (E_RNA) where: Base-Base interactions energy: -274.279 where: short stacking energy: -114.211 Base-Backbone interact. energy: -0.120 local terms energy: -115.576834 where: bonds (distance) C4'-P energy: -20.104 bonds (distance) P-C4' energy: -23.151 flat angles C4'-P-C4' energy: -23.108 flat angles P-C4'-P energy: -15.653 tors. eta vs tors. theta energy: -33.561 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -375.794655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.794655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.914406 (E_RNA) where: Base-Base interactions energy: -247.170 where: short stacking energy: -114.997 Base-Backbone interact. energy: -0.008 local terms energy: -128.736552 where: bonds (distance) C4'-P energy: -26.745 bonds (distance) P-C4' energy: -23.031 flat angles C4'-P-C4' energy: -26.296 flat angles P-C4'-P energy: -17.910 tors. eta vs tors. theta energy: -34.755 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: 8 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -356.107139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.107139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.239720 (E_RNA) where: Base-Base interactions energy: -237.644 where: short stacking energy: -100.609 Base-Backbone interact. energy: -1.017 local terms energy: -117.578269 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -26.644 flat angles P-C4'-P energy: -15.571 tors. eta vs tors. theta energy: -27.941 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: 7 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -357.401436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.401436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.466049 (E_RNA) where: Base-Base interactions energy: -248.829 where: short stacking energy: -110.283 Base-Backbone interact. energy: 1.315 local terms energy: -110.952402 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -24.529 flat angles C4'-P-C4' energy: -24.865 flat angles P-C4'-P energy: -12.427 tors. eta vs tors. theta energy: -27.189 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -354.204208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.204208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.619656 (E_RNA) where: Base-Base interactions energy: -248.080 where: short stacking energy: -105.376 Base-Backbone interact. energy: -0.041 local terms energy: -106.498889 where: bonds (distance) C4'-P energy: -18.830 bonds (distance) P-C4' energy: -21.939 flat angles C4'-P-C4' energy: -20.802 flat angles P-C4'-P energy: -14.931 tors. eta vs tors. theta energy: -29.997 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -362.686153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.686153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.086392 (E_RNA) where: Base-Base interactions energy: -262.917 where: short stacking energy: -117.025 Base-Backbone interact. energy: -0.581 local terms energy: -99.589046 where: bonds (distance) C4'-P energy: -13.729 bonds (distance) P-C4' energy: -13.513 flat angles C4'-P-C4' energy: -21.885 flat angles P-C4'-P energy: -15.324 tors. eta vs tors. theta energy: -35.138 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: 348 Temperature: 1.350000 Total energy: -329.486515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.486515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.819764 (E_RNA) where: Base-Base interactions energy: -227.197 where: short stacking energy: -103.066 Base-Backbone interact. energy: -0.111 local terms energy: -102.511526 where: bonds (distance) C4'-P energy: -21.152 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -19.552 flat angles P-C4'-P energy: -14.253 tors. eta vs tors. theta energy: -24.816 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: 1, replica: 2 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -418.673867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.673867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.968600 (E_RNA) where: Base-Base interactions energy: -282.607 where: short stacking energy: -130.421 Base-Backbone interact. energy: -0.078 local terms energy: -136.283614 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -26.327 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -35.376 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -404.419151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.419151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.546825 (E_RNA) where: Base-Base interactions energy: -283.776 where: short stacking energy: -122.197 Base-Backbone interact. energy: -0.313 local terms energy: -120.458606 where: bonds (distance) C4'-P energy: -19.511 bonds (distance) P-C4' energy: -22.878 flat angles C4'-P-C4' energy: -24.545 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -35.425 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: 349 Temperature: 1.000000 Total energy: -399.823998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.823998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.962245 (E_RNA) where: Base-Base interactions energy: -275.249 where: short stacking energy: -123.624 Base-Backbone interact. energy: -0.001 local terms energy: -124.712034 where: bonds (distance) C4'-P energy: -21.744 bonds (distance) P-C4' energy: -21.602 flat angles C4'-P-C4' energy: -26.381 flat angles P-C4'-P energy: -17.859 tors. eta vs tors. theta energy: -37.126 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -400.477713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.477713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.721939 (E_RNA) where: Base-Base interactions energy: -275.059 where: short stacking energy: -126.332 Base-Backbone interact. energy: -0.017 local terms energy: -125.645565 where: bonds (distance) C4'-P energy: -18.658 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -26.504 flat angles P-C4'-P energy: -18.456 tors. eta vs tors. theta energy: -37.875 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: 6 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -395.302761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.302761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.494734 (E_RNA) where: Base-Base interactions energy: -276.808 where: short stacking energy: -125.997 Base-Backbone interact. energy: -0.202 local terms energy: -118.484117 where: bonds (distance) C4'-P energy: -20.253 bonds (distance) P-C4' energy: -17.049 flat angles C4'-P-C4' energy: -27.023 flat angles P-C4'-P energy: -13.760 tors. eta vs tors. theta energy: -40.399 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -375.700681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.700681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.233310 (E_RNA) where: Base-Base interactions energy: -253.209 where: short stacking energy: -114.883 Base-Backbone interact. energy: -0.123 local terms energy: -122.901640 where: bonds (distance) C4'-P energy: -26.642 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -20.279 flat angles P-C4'-P energy: -15.897 tors. eta vs tors. theta energy: -34.281 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: 7, replica: 7 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -364.301353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.301353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.576590 (E_RNA) where: Base-Base interactions energy: -243.553 where: short stacking energy: -103.813 Base-Backbone interact. energy: -0.376 local terms energy: -120.647959 where: bonds (distance) C4'-P energy: -19.085 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -25.554 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -30.913 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: 5 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -352.026306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.026306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.150604 (E_RNA) where: Base-Base interactions energy: -246.083 where: short stacking energy: -100.538 Base-Backbone interact. energy: -0.406 local terms energy: -105.662352 where: bonds (distance) C4'-P energy: -18.997 bonds (distance) P-C4' energy: -21.718 flat angles C4'-P-C4' energy: -19.845 flat angles P-C4'-P energy: -15.343 tors. eta vs tors. theta energy: -29.760 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: 349 Temperature: 1.300000 Total energy: -341.388974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.388974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.513095 (E_RNA) where: Base-Base interactions energy: -224.682 where: short stacking energy: -94.217 Base-Backbone interact. energy: -0.177 local terms energy: -116.654582 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -21.962 flat angles C4'-P-C4' energy: -25.174 flat angles P-C4'-P energy: -17.610 tors. eta vs tors. theta energy: -26.464 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: 10 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -339.424268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.424268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.163534 (E_RNA) where: Base-Base interactions energy: -228.258 where: short stacking energy: -94.029 Base-Backbone interact. energy: -0.278 local terms energy: -111.627006 where: bonds (distance) C4'-P energy: -19.363 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -22.778 flat angles P-C4'-P energy: -15.231 tors. eta vs tors. theta energy: -29.684 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -422.798805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.798805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.974637 (E_RNA) where: Base-Base interactions energy: -290.535 where: short stacking energy: -137.268 Base-Backbone interact. energy: -1.529 local terms energy: -130.910679 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -22.805 flat angles P-C4'-P energy: -17.209 tors. eta vs tors. theta energy: -40.398 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -418.941184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.941184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.159705 (E_RNA) where: Base-Base interactions energy: -283.405 where: short stacking energy: -124.007 Base-Backbone interact. energy: -1.040 local terms energy: -134.714976 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -24.540 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -34.392 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: 1 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -406.439941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.439941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.906179 (E_RNA) where: Base-Base interactions energy: -275.930 where: short stacking energy: -116.580 Base-Backbone interact. energy: -0.052 local terms energy: -130.923949 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -19.956 flat angles C4'-P-C4' energy: -28.229 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -39.769 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -396.357712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.357712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.606711 (E_RNA) where: Base-Base interactions energy: -274.725 where: short stacking energy: -119.743 Base-Backbone interact. energy: -0.240 local terms energy: -121.641337 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -19.810 flat angles C4'-P-C4' energy: -27.365 flat angles P-C4'-P energy: -15.578 tors. eta vs tors. theta energy: -38.276 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: 8 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -380.107495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.107495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.654024 (E_RNA) where: Base-Base interactions energy: -256.761 where: short stacking energy: -119.927 Base-Backbone interact. energy: -0.042 local terms energy: -123.851705 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -23.291 flat angles C4'-P-C4' energy: -24.626 flat angles P-C4'-P energy: -16.723 tors. eta vs tors. theta energy: -36.984 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: 6, replica: 6 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -388.515293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.515293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.040265 (E_RNA) where: Base-Base interactions energy: -269.213 where: short stacking energy: -114.759 Base-Backbone interact. energy: -0.137 local terms energy: -119.690392 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -23.602 flat angles C4'-P-C4' energy: -27.079 flat angles P-C4'-P energy: -13.074 tors. eta vs tors. theta energy: -34.437 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -372.064300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.064300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.570367 (E_RNA) where: Base-Base interactions energy: -249.822 where: short stacking energy: -103.610 Base-Backbone interact. energy: -0.919 local terms energy: -121.828936 where: bonds (distance) C4'-P energy: -21.479 bonds (distance) P-C4' energy: -27.847 flat angles C4'-P-C4' energy: -22.114 flat angles P-C4'-P energy: -20.168 tors. eta vs tors. theta energy: -30.220 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -368.846390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.846390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.487164 (E_RNA) where: Base-Base interactions energy: -247.650 where: short stacking energy: -112.497 Base-Backbone interact. energy: -0.190 local terms energy: -121.647047 where: bonds (distance) C4'-P energy: -22.308 bonds (distance) P-C4' energy: -23.266 flat angles C4'-P-C4' energy: -26.833 flat angles P-C4'-P energy: -14.223 tors. eta vs tors. theta energy: -35.017 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -346.797965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.797965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.891308 (E_RNA) where: Base-Base interactions energy: -241.658 where: short stacking energy: -107.086 Base-Backbone interact. energy: -0.086 local terms energy: -105.147123 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -12.185 flat angles C4'-P-C4' energy: -19.960 flat angles P-C4'-P energy: -16.933 tors. eta vs tors. theta energy: -30.434 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: 10 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -344.653024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.653024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.022527 (E_RNA) where: Base-Base interactions energy: -217.482 where: short stacking energy: -99.727 Base-Backbone interact. energy: -0.618 local terms energy: -126.922958 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -27.413 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -31.991 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -417.335411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.335411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.580749 (E_RNA) where: Base-Base interactions energy: -285.069 where: short stacking energy: -133.407 Base-Backbone interact. energy: -0.014 local terms energy: -132.497970 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -23.566 flat angles C4'-P-C4' energy: -26.531 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -36.996 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -413.680702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.680702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.899759 (E_RNA) where: Base-Base interactions energy: -288.146 where: short stacking energy: -120.605 Base-Backbone interact. energy: -0.089 local terms energy: -125.664233 where: bonds (distance) C4'-P energy: -22.350 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -23.506 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: -37.974 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -409.518420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.518420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.624398 (E_RNA) where: Base-Base interactions energy: -282.046 where: short stacking energy: -124.911 Base-Backbone interact. energy: -0.003 local terms energy: -127.575605 where: bonds (distance) C4'-P energy: -20.109 bonds (distance) P-C4' energy: -22.786 flat angles C4'-P-C4' energy: -27.485 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -37.352 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: 8 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -390.276491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.276491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.643564 (E_RNA) where: Base-Base interactions energy: -263.792 where: short stacking energy: -118.077 Base-Backbone interact. energy: -0.401 local terms energy: -126.450698 where: bonds (distance) C4'-P energy: -27.494 bonds (distance) P-C4' energy: -21.119 flat angles C4'-P-C4' energy: -24.041 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -34.084 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -385.256835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.256835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.579206 (E_RNA) where: Base-Base interactions energy: -267.404 where: short stacking energy: -113.793 Base-Backbone interact. energy: -0.058 local terms energy: -118.117007 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -21.069 flat angles C4'-P-C4' energy: -20.177 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -34.252 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: 6 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -367.856475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.856475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.456584 (E_RNA) where: Base-Base interactions energy: -249.788 where: short stacking energy: -105.527 Base-Backbone interact. energy: 1.042 local terms energy: -119.710672 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -26.281 flat angles C4'-P-C4' energy: -20.364 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -32.515 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: 7, replica: 5 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -385.239137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.239137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.557067 (E_RNA) where: Base-Base interactions energy: -259.388 where: short stacking energy: -115.526 Base-Backbone interact. energy: -0.004 local terms energy: -126.164970 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -15.789 flat angles C4'-P-C4' energy: -28.464 flat angles P-C4'-P energy: -17.560 tors. eta vs tors. theta energy: -38.528 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: 9 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -338.525280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.525280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.988609 (E_RNA) where: Base-Base interactions energy: -221.109 where: short stacking energy: -93.305 Base-Backbone interact. energy: -0.983 local terms energy: -116.897090 where: bonds (distance) C4'-P energy: -23.778 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -26.162 flat angles P-C4'-P energy: -16.360 tors. eta vs tors. theta energy: -24.311 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -354.373011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.373011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.822157 (E_RNA) where: Base-Base interactions energy: -249.612 where: short stacking energy: -98.368 Base-Backbone interact. energy: -0.137 local terms energy: -105.072630 where: bonds (distance) C4'-P energy: -22.159 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -16.577 flat angles P-C4'-P energy: -15.429 tors. eta vs tors. theta energy: -28.304 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: 10, replica: 10 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -332.146435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.146435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.900516 (E_RNA) where: Base-Base interactions energy: -229.826 where: short stacking energy: -101.160 Base-Backbone interact. energy: -0.018 local terms energy: -103.056031 where: bonds (distance) C4'-P energy: -18.093 bonds (distance) P-C4' energy: -17.903 flat angles C4'-P-C4' energy: -19.114 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -29.081 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -416.816281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.816281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.939388 (E_RNA) where: Base-Base interactions energy: -285.674 where: short stacking energy: -129.225 Base-Backbone interact. energy: -0.000 local terms energy: -131.265062 where: bonds (distance) C4'-P energy: -21.612 bonds (distance) P-C4' energy: -25.060 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -18.603 tors. eta vs tors. theta energy: -38.443 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: 352 Temperature: 0.950000 Total energy: -417.363388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.363388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.363388 (E_RNA) where: Base-Base interactions energy: -281.387 where: short stacking energy: -127.698 Base-Backbone interact. energy: -0.433 local terms energy: -135.544044 where: bonds (distance) C4'-P energy: -22.096 bonds (distance) P-C4' energy: -25.112 flat angles C4'-P-C4' energy: -26.997 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -40.807 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: 3, replica: 4 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -411.626150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.626150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.855678 (E_RNA) where: Base-Base interactions energy: -284.641 where: short stacking energy: -124.959 Base-Backbone interact. energy: -0.011 local terms energy: -127.203496 where: bonds (distance) C4'-P energy: -21.169 bonds (distance) P-C4' energy: -26.378 flat angles C4'-P-C4' energy: -23.127 flat angles P-C4'-P energy: -19.622 tors. eta vs tors. theta energy: -36.909 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: 8 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -399.867881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.867881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.933406 (E_RNA) where: Base-Base interactions energy: -270.807 where: short stacking energy: -112.704 Base-Backbone interact. energy: 0.438 local terms energy: -129.564328 where: bonds (distance) C4'-P energy: -22.593 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -26.373 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -35.039 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: 6 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -405.043337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.043337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.344646 (E_RNA) where: Base-Base interactions energy: -281.864 where: short stacking energy: -122.231 Base-Backbone interact. energy: -0.002 local terms energy: -123.479248 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -17.729 flat angles C4'-P-C4' energy: -24.652 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: -39.377 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -388.636463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.636463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.799784 (E_RNA) where: Base-Base interactions energy: -273.165 where: short stacking energy: -119.810 Base-Backbone interact. energy: -0.108 local terms energy: -115.526251 where: bonds (distance) C4'-P energy: -21.135 bonds (distance) P-C4' energy: -19.031 flat angles C4'-P-C4' energy: -26.144 flat angles P-C4'-P energy: -14.008 tors. eta vs tors. theta energy: -35.209 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: 5 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -354.844156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.844156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.297041 (E_RNA) where: Base-Base interactions energy: -251.110 where: short stacking energy: -109.143 Base-Backbone interact. energy: -0.780 local terms energy: -103.407621 where: bonds (distance) C4'-P energy: -15.260 bonds (distance) P-C4' energy: -23.357 flat angles C4'-P-C4' energy: -25.560 flat angles P-C4'-P energy: -12.766 tors. eta vs tors. theta energy: -26.465 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -356.263534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.263534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.653909 (E_RNA) where: Base-Base interactions energy: -235.003 where: short stacking energy: -100.784 Base-Backbone interact. energy: -0.080 local terms energy: -121.571718 where: bonds (distance) C4'-P energy: -18.966 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -28.525 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -34.727 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: 10 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -334.863996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.863996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.285895 (E_RNA) where: Base-Base interactions energy: -237.809 where: short stacking energy: -104.669 Base-Backbone interact. energy: 0.417 local terms energy: -97.893343 where: bonds (distance) C4'-P energy: -12.313 bonds (distance) P-C4' energy: -18.171 flat angles C4'-P-C4' energy: -25.677 flat angles P-C4'-P energy: -16.908 tors. eta vs tors. theta energy: -24.825 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: 7 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -338.777588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.777588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.612659 (E_RNA) where: Base-Base interactions energy: -222.552 where: short stacking energy: -83.999 Base-Backbone interact. energy: -0.598 local terms energy: -116.462712 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -22.386 flat angles C4'-P-C4' energy: -21.078 flat angles P-C4'-P energy: -14.755 tors. eta vs tors. theta energy: -34.758 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: 1, replica: 1 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -417.691067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.691067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.734697 (E_RNA) where: Base-Base interactions energy: -284.587 where: short stacking energy: -120.951 Base-Backbone interact. energy: -0.521 local terms energy: -132.626629 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -27.486 flat angles P-C4'-P energy: -18.032 tors. eta vs tors. theta energy: -38.156 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: 4 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -407.878750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.878750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.059716 (E_RNA) where: Base-Base interactions energy: -280.398 where: short stacking energy: -127.599 Base-Backbone interact. energy: -0.005 local terms energy: -127.656926 where: bonds (distance) C4'-P energy: -17.696 bonds (distance) P-C4' energy: -25.471 flat angles C4'-P-C4' energy: -26.259 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -36.437 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -398.555447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.555447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.043454 (E_RNA) where: Base-Base interactions energy: -271.399 where: short stacking energy: -127.329 Base-Backbone interact. energy: -0.356 local terms energy: -127.287809 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -15.415 tors. eta vs tors. theta energy: -38.305 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -416.801080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.801080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.061297 (E_RNA) where: Base-Base interactions energy: -289.589 where: short stacking energy: -129.002 Base-Backbone interact. energy: -0.611 local terms energy: -126.861228 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -21.808 flat angles C4'-P-C4' energy: -24.365 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -36.692 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -393.130727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.130727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.498578 (E_RNA) where: Base-Base interactions energy: -273.723 where: short stacking energy: -127.567 Base-Backbone interact. energy: -0.043 local terms energy: -119.732950 where: bonds (distance) C4'-P energy: -17.707 bonds (distance) P-C4' energy: -16.905 flat angles C4'-P-C4' energy: -27.217 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -38.758 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: 5 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -360.234617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.234617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.361819 (E_RNA) where: Base-Base interactions energy: -237.193 where: short stacking energy: -107.260 Base-Backbone interact. energy: -0.008 local terms energy: -123.160128 where: bonds (distance) C4'-P energy: -23.793 bonds (distance) P-C4' energy: -24.607 flat angles C4'-P-C4' energy: -24.900 flat angles P-C4'-P energy: -16.149 tors. eta vs tors. theta energy: -33.711 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: 7, replica: 3 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -380.848915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.848915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.958750 (E_RNA) where: Base-Base interactions energy: -259.770 where: short stacking energy: -120.042 Base-Backbone interact. energy: -0.307 local terms energy: -120.882190 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -19.335 flat angles C4'-P-C4' energy: -27.896 flat angles P-C4'-P energy: -14.786 tors. eta vs tors. theta energy: -35.470 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -355.058502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.058502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.387560 (E_RNA) where: Base-Base interactions energy: -238.690 where: short stacking energy: -104.283 Base-Backbone interact. energy: -0.090 local terms energy: -116.607991 where: bonds (distance) C4'-P energy: -18.642 bonds (distance) P-C4' energy: -23.639 flat angles C4'-P-C4' energy: -25.844 flat angles P-C4'-P energy: -16.790 tors. eta vs tors. theta energy: -31.693 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: 10 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -354.909428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.909428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.406964 (E_RNA) where: Base-Base interactions energy: -238.066 where: short stacking energy: -109.317 Base-Backbone interact. energy: -0.316 local terms energy: -117.025368 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -20.743 flat angles C4'-P-C4' energy: -24.516 flat angles P-C4'-P energy: -15.129 tors. eta vs tors. theta energy: -32.260 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -337.167660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.167660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.249146 (E_RNA) where: Base-Base interactions energy: -231.664 where: short stacking energy: -96.691 Base-Backbone interact. energy: -0.010 local terms energy: -105.575582 where: bonds (distance) C4'-P energy: -16.813 bonds (distance) P-C4' energy: -20.644 flat angles C4'-P-C4' energy: -22.045 flat angles P-C4'-P energy: -16.276 tors. eta vs tors. theta energy: -29.798 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: 354 Temperature: 0.900000 Total energy: -409.860425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.860425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.041289 (E_RNA) where: Base-Base interactions energy: -279.379 where: short stacking energy: -126.235 Base-Backbone interact. energy: 0.629 local terms energy: -131.291977 where: bonds (distance) C4'-P energy: -20.103 bonds (distance) P-C4' energy: -23.714 flat angles C4'-P-C4' energy: -26.129 flat angles P-C4'-P energy: -20.069 tors. eta vs tors. theta energy: -41.277 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -413.761305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.761305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.974658 (E_RNA) where: Base-Base interactions energy: -280.221 where: short stacking energy: -122.913 Base-Backbone interact. energy: -0.018 local terms energy: -133.735765 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -23.709 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -39.522 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -410.508303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.508303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.719870 (E_RNA) where: Base-Base interactions energy: -282.252 where: short stacking energy: -132.596 Base-Backbone interact. energy: -0.015 local terms energy: -128.452451 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -27.155 flat angles P-C4'-P energy: -17.764 tors. eta vs tors. theta energy: -36.794 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -384.286808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.286808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.354275 (E_RNA) where: Base-Base interactions energy: -273.474 where: short stacking energy: -114.139 Base-Backbone interact. energy: -0.330 local terms energy: -110.550341 where: bonds (distance) C4'-P energy: -18.397 bonds (distance) P-C4' energy: -23.503 flat angles C4'-P-C4' energy: -20.641 flat angles P-C4'-P energy: -16.622 tors. eta vs tors. theta energy: -31.388 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -379.726190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.726190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.881206 (E_RNA) where: Base-Base interactions energy: -262.195 where: short stacking energy: -123.380 Base-Backbone interact. energy: -0.649 local terms energy: -117.037168 where: bonds (distance) C4'-P energy: -17.743 bonds (distance) P-C4' energy: -21.876 flat angles C4'-P-C4' energy: -25.337 flat angles P-C4'-P energy: -15.762 tors. eta vs tors. theta energy: -36.320 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -369.973208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.973208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.075278 (E_RNA) where: Base-Base interactions energy: -257.815 where: short stacking energy: -108.729 Base-Backbone interact. energy: -0.212 local terms energy: -112.047872 where: bonds (distance) C4'-P energy: -19.698 bonds (distance) P-C4' energy: -19.668 flat angles C4'-P-C4' energy: -26.376 flat angles P-C4'-P energy: -16.785 tors. eta vs tors. theta energy: -29.520 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -357.483125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.483125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.756493 (E_RNA) where: Base-Base interactions energy: -261.992 where: short stacking energy: -112.457 Base-Backbone interact. energy: -0.673 local terms energy: -95.091886 where: bonds (distance) C4'-P energy: -14.201 bonds (distance) P-C4' energy: -16.474 flat angles C4'-P-C4' energy: -22.199 flat angles P-C4'-P energy: -6.995 tors. eta vs tors. theta energy: -35.223 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: 3 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -354.904850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.904850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.239257 (E_RNA) where: Base-Base interactions energy: -235.938 where: short stacking energy: -99.405 Base-Backbone interact. energy: -0.199 local terms energy: -119.102689 where: bonds (distance) C4'-P energy: -22.638 bonds (distance) P-C4' energy: -21.009 flat angles C4'-P-C4' energy: -27.177 flat angles P-C4'-P energy: -19.296 tors. eta vs tors. theta energy: -28.982 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: 10 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -346.232223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.232223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.334322 (E_RNA) where: Base-Base interactions energy: -243.219 where: short stacking energy: -104.159 Base-Backbone interact. energy: 2.858 local terms energy: -106.972509 where: bonds (distance) C4'-P energy: -12.587 bonds (distance) P-C4' energy: -24.256 flat angles C4'-P-C4' energy: -24.584 flat angles P-C4'-P energy: -15.676 tors. eta vs tors. theta energy: -29.870 Dist. restrs. and SS energy: 1.102 (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: 7 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -321.834012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.834012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.998669 (E_RNA) where: Base-Base interactions energy: -236.208 where: short stacking energy: -104.917 Base-Backbone interact. energy: -0.258 local terms energy: -85.532565 where: bonds (distance) C4'-P energy: -7.484 bonds (distance) P-C4' energy: -17.973 flat angles C4'-P-C4' energy: -15.908 flat angles P-C4'-P energy: -15.853 tors. eta vs tors. theta energy: -28.314 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: 1, replica: 1 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -415.870106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.870106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.939946 (E_RNA) where: Base-Base interactions energy: -280.024 where: short stacking energy: -129.087 Base-Backbone interact. energy: -0.191 local terms energy: -135.725175 where: bonds (distance) C4'-P energy: -22.841 bonds (distance) P-C4' energy: -26.689 flat angles C4'-P-C4' energy: -28.538 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -38.633 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: 4 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -411.592803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.592803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.999396 (E_RNA) where: Base-Base interactions energy: -285.467 where: short stacking energy: -123.823 Base-Backbone interact. energy: -0.504 local terms energy: -126.028419 where: bonds (distance) C4'-P energy: -26.808 bonds (distance) P-C4' energy: -18.554 flat angles C4'-P-C4' energy: -26.068 flat angles P-C4'-P energy: -16.045 tors. eta vs tors. theta energy: -38.553 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -405.755441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.755441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.863956 (E_RNA) where: Base-Base interactions energy: -280.542 where: short stacking energy: -117.855 Base-Backbone interact. energy: -0.188 local terms energy: -125.133989 where: bonds (distance) C4'-P energy: -24.241 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -21.823 flat angles P-C4'-P energy: -15.773 tors. eta vs tors. theta energy: -37.998 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: 8 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -392.366530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.366530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.685055 (E_RNA) where: Base-Base interactions energy: -268.823 where: short stacking energy: -120.166 Base-Backbone interact. energy: -0.026 local terms energy: -123.835869 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -24.428 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -17.407 tors. eta vs tors. theta energy: -30.442 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -386.198968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.198968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.419985 (E_RNA) where: Base-Base interactions energy: -268.631 where: short stacking energy: -113.098 Base-Backbone interact. energy: -0.187 local terms energy: -117.602171 where: bonds (distance) C4'-P energy: -17.956 bonds (distance) P-C4' energy: -25.827 flat angles C4'-P-C4' energy: -27.004 flat angles P-C4'-P energy: -13.024 tors. eta vs tors. theta energy: -33.791 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -348.911533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.911533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.411176 (E_RNA) where: Base-Base interactions energy: -248.968 where: short stacking energy: -107.312 Base-Backbone interact. energy: 0.859 local terms energy: -101.302431 where: bonds (distance) C4'-P energy: -24.994 bonds (distance) P-C4' energy: -12.020 flat angles C4'-P-C4' energy: -20.048 flat angles P-C4'-P energy: -15.752 tors. eta vs tors. theta energy: -28.488 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: 9 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -368.369803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.369803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.216649 (E_RNA) where: Base-Base interactions energy: -257.909 where: short stacking energy: -116.461 Base-Backbone interact. energy: -0.004 local terms energy: -111.303644 where: bonds (distance) C4'-P energy: -16.332 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -19.023 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -34.393 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -357.296262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.296262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.400370 (E_RNA) where: Base-Base interactions energy: -240.518 where: short stacking energy: -113.165 Base-Backbone interact. energy: -0.337 local terms energy: -116.545145 where: bonds (distance) C4'-P energy: -22.787 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -25.590 flat angles P-C4'-P energy: -12.832 tors. eta vs tors. theta energy: -30.128 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: 10 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -345.975445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.975445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.116886 (E_RNA) where: Base-Base interactions energy: -238.277 where: short stacking energy: -106.428 Base-Backbone interact. energy: -0.130 local terms energy: -107.710715 where: bonds (distance) C4'-P energy: -16.130 bonds (distance) P-C4' energy: -19.799 flat angles C4'-P-C4' energy: -23.497 flat angles P-C4'-P energy: -13.983 tors. eta vs tors. theta energy: -34.301 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: 355 Temperature: 1.350000 Total energy: -330.133664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.133664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.345248 (E_RNA) where: Base-Base interactions energy: -223.725 where: short stacking energy: -94.266 Base-Backbone interact. energy: -0.025 local terms energy: -106.595045 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -17.591 flat angles C4'-P-C4' energy: -22.135 flat angles P-C4'-P energy: -15.515 tors. eta vs tors. theta energy: -28.523 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -424.911895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.911895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.415947 (E_RNA) where: Base-Base interactions energy: -291.797 where: short stacking energy: -130.720 Base-Backbone interact. energy: -0.401 local terms energy: -133.218050 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -21.153 flat angles C4'-P-C4' energy: -26.696 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -39.608 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: 2, replica: 1 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -413.835250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.835250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.169987 (E_RNA) where: Base-Base interactions energy: -290.752 where: short stacking energy: -130.716 Base-Backbone interact. energy: -0.053 local terms energy: -123.364812 where: bonds (distance) C4'-P energy: -17.235 bonds (distance) P-C4' energy: -23.180 flat angles C4'-P-C4' energy: -25.214 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -38.676 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -399.353575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.353575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.377074 (E_RNA) where: Base-Base interactions energy: -274.463 where: short stacking energy: -120.617 Base-Backbone interact. energy: -0.638 local terms energy: -124.276440 where: bonds (distance) C4'-P energy: -18.994 bonds (distance) P-C4' energy: -20.309 flat angles C4'-P-C4' energy: -26.063 flat angles P-C4'-P energy: -20.380 tors. eta vs tors. theta energy: -38.531 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -401.095159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.095159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.248188 (E_RNA) where: Base-Base interactions energy: -281.493 where: short stacking energy: -129.551 Base-Backbone interact. energy: -0.093 local terms energy: -119.661953 where: bonds (distance) C4'-P energy: -18.849 bonds (distance) P-C4' energy: -23.164 flat angles C4'-P-C4' energy: -25.732 flat angles P-C4'-P energy: -14.162 tors. eta vs tors. theta energy: -37.754 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: 5 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -364.809599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.809599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.970402 (E_RNA) where: Base-Base interactions energy: -252.296 where: short stacking energy: -106.193 Base-Backbone interact. energy: 0.142 local terms energy: -112.816135 where: bonds (distance) C4'-P energy: -15.599 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -27.346 flat angles P-C4'-P energy: -14.218 tors. eta vs tors. theta energy: -31.747 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: 2 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -367.169393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.169393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.632049 (E_RNA) where: Base-Base interactions energy: -245.994 where: short stacking energy: -112.180 Base-Backbone interact. energy: -0.028 local terms energy: -121.609678 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -20.038 flat angles C4'-P-C4' energy: -23.589 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: -37.063 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -369.937048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.937048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.279945 (E_RNA) where: Base-Base interactions energy: -261.310 where: short stacking energy: -115.212 Base-Backbone interact. energy: -0.022 local terms energy: -108.948251 where: bonds (distance) C4'-P energy: -22.026 bonds (distance) P-C4' energy: -19.620 flat angles C4'-P-C4' energy: -19.925 flat angles P-C4'-P energy: -14.206 tors. eta vs tors. theta energy: -33.171 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: 9 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -338.733355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.733355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.988986 (E_RNA) where: Base-Base interactions energy: -231.865 where: short stacking energy: -97.345 Base-Backbone interact. energy: -0.083 local terms energy: -107.041174 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -20.927 flat angles C4'-P-C4' energy: -23.244 flat angles P-C4'-P energy: -11.877 tors. eta vs tors. theta energy: -29.569 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -348.939479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.939479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.430837 (E_RNA) where: Base-Base interactions energy: -243.464 where: short stacking energy: -102.194 Base-Backbone interact. energy: -0.230 local terms energy: -105.736726 where: bonds (distance) C4'-P energy: -17.906 bonds (distance) P-C4' energy: -20.495 flat angles C4'-P-C4' energy: -21.301 flat angles P-C4'-P energy: -17.320 tors. eta vs tors. theta energy: -28.714 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -340.428922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.428922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.768527 (E_RNA) where: Base-Base interactions energy: -242.165 where: short stacking energy: -101.694 Base-Backbone interact. energy: -0.340 local terms energy: -98.263269 where: bonds (distance) C4'-P energy: -18.050 bonds (distance) P-C4' energy: -10.676 flat angles C4'-P-C4' energy: -23.378 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -27.208 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: 4 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -427.687564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.687564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.153863 (E_RNA) where: Base-Base interactions energy: -288.886 where: short stacking energy: -135.003 Base-Backbone interact. energy: -0.635 local terms energy: -138.632547 where: bonds (distance) C4'-P energy: -25.690 bonds (distance) P-C4' energy: -23.086 flat angles C4'-P-C4' energy: -28.107 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -39.985 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -397.999598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.999598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.125626 (E_RNA) where: Base-Base interactions energy: -268.921 where: short stacking energy: -125.673 Base-Backbone interact. energy: -0.005 local terms energy: -129.199238 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -19.026 flat angles C4'-P-C4' energy: -26.332 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -38.031 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -406.969155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.969155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.166698 (E_RNA) where: Base-Base interactions energy: -279.393 where: short stacking energy: -127.573 Base-Backbone interact. energy: -0.004 local terms energy: -127.769716 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -23.963 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -37.623 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: 6 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -399.228626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.228626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.580477 (E_RNA) where: Base-Base interactions energy: -276.029 where: short stacking energy: -124.170 Base-Backbone interact. energy: -0.934 local terms energy: -122.617442 where: bonds (distance) C4'-P energy: -16.205 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -27.111 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -37.626 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -367.756879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.756879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.894983 (E_RNA) where: Base-Base interactions energy: -253.634 where: short stacking energy: -105.724 Base-Backbone interact. energy: -0.033 local terms energy: -114.227669 where: bonds (distance) C4'-P energy: -21.524 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -23.292 flat angles P-C4'-P energy: -14.729 tors. eta vs tors. theta energy: -32.948 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -371.953079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.953079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.001739 (E_RNA) where: Base-Base interactions energy: -261.130 where: short stacking energy: -117.369 Base-Backbone interact. energy: 2.121 local terms energy: -112.992871 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -13.097 flat angles C4'-P-C4' energy: -25.704 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -33.908 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -346.436107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.436107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.574171 (E_RNA) where: Base-Base interactions energy: -234.892 where: short stacking energy: -103.720 Base-Backbone interact. energy: -0.904 local terms energy: -110.778136 where: bonds (distance) C4'-P energy: -21.499 bonds (distance) P-C4' energy: -25.227 flat angles C4'-P-C4' energy: -23.027 flat angles P-C4'-P energy: -13.487 tors. eta vs tors. theta energy: -27.538 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: 7 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -352.800775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.800775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.934010 (E_RNA) where: Base-Base interactions energy: -241.822 where: short stacking energy: -106.524 Base-Backbone interact. energy: -1.359 local terms energy: -109.753237 where: bonds (distance) C4'-P energy: -22.204 bonds (distance) P-C4' energy: -14.406 flat angles C4'-P-C4' energy: -24.605 flat angles P-C4'-P energy: -14.027 tors. eta vs tors. theta energy: -34.512 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -333.530258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.530258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.849501 (E_RNA) where: Base-Base interactions energy: -243.652 where: short stacking energy: -106.675 Base-Backbone interact. energy: -0.226 local terms energy: -89.971381 where: bonds (distance) C4'-P energy: -9.549 bonds (distance) P-C4' energy: -16.620 flat angles C4'-P-C4' energy: -18.780 flat angles P-C4'-P energy: -12.616 tors. eta vs tors. theta energy: -32.407 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: 10, replica: 10 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -349.099204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.099204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.294817 (E_RNA) where: Base-Base interactions energy: -248.265 where: short stacking energy: -112.463 Base-Backbone interact. energy: -0.241 local terms energy: -100.789384 where: bonds (distance) C4'-P energy: -15.438 bonds (distance) P-C4' energy: -16.808 flat angles C4'-P-C4' energy: -22.708 flat angles P-C4'-P energy: -14.242 tors. eta vs tors. theta energy: -31.593 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: 4 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -413.749975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.749975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.818243 (E_RNA) where: Base-Base interactions energy: -283.325 where: short stacking energy: -124.998 Base-Backbone interact. energy: -0.005 local terms energy: -130.488591 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -23.380 flat angles C4'-P-C4' energy: -26.187 flat angles P-C4'-P energy: -20.930 tors. eta vs tors. theta energy: -37.615 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: 358 Temperature: 0.950000 Total energy: -414.071492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.071492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.260627 (E_RNA) where: Base-Base interactions energy: -281.817 where: short stacking energy: -121.628 Base-Backbone interact. energy: -0.128 local terms energy: -132.315676 where: bonds (distance) C4'-P energy: -28.498 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -25.055 flat angles P-C4'-P energy: -18.139 tors. eta vs tors. theta energy: -37.624 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -410.509175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.509175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.615738 (E_RNA) where: Base-Base interactions energy: -285.021 where: short stacking energy: -126.484 Base-Backbone interact. energy: -0.004 local terms energy: -125.589810 where: bonds (distance) C4'-P energy: -20.307 bonds (distance) P-C4' energy: -21.895 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -16.913 tors. eta vs tors. theta energy: -37.179 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -373.955708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.955708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.007566 (E_RNA) where: Base-Base interactions energy: -271.726 where: short stacking energy: -113.274 Base-Backbone interact. energy: -0.139 local terms energy: -102.142955 where: bonds (distance) C4'-P energy: -19.214 bonds (distance) P-C4' energy: -18.505 flat angles C4'-P-C4' energy: -23.701 flat angles P-C4'-P energy: -11.105 tors. eta vs tors. theta energy: -29.617 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: 358 Temperature: 1.100000 Total energy: -383.124547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.124547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.506481 (E_RNA) where: Base-Base interactions energy: -257.496 where: short stacking energy: -119.929 Base-Backbone interact. energy: -0.189 local terms energy: -125.820983 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -27.970 flat angles C4'-P-C4' energy: -24.706 flat angles P-C4'-P energy: -15.660 tors. eta vs tors. theta energy: -36.251 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -374.448520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.448520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.746169 (E_RNA) where: Base-Base interactions energy: -257.770 where: short stacking energy: -123.314 Base-Backbone interact. energy: -0.125 local terms energy: -116.850560 where: bonds (distance) C4'-P energy: -17.252 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -26.359 flat angles P-C4'-P energy: -16.139 tors. eta vs tors. theta energy: -35.817 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: 358 Temperature: 1.200000 Total energy: -363.545338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.545338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.909425 (E_RNA) where: Base-Base interactions energy: -250.047 where: short stacking energy: -113.267 Base-Backbone interact. energy: -0.218 local terms energy: -113.644152 where: bonds (distance) C4'-P energy: -13.084 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -21.969 flat angles P-C4'-P energy: -19.139 tors. eta vs tors. theta energy: -33.382 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -349.941110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.941110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.743480 (E_RNA) where: Base-Base interactions energy: -246.795 where: short stacking energy: -112.898 Base-Backbone interact. energy: -0.016 local terms energy: -103.932180 where: bonds (distance) C4'-P energy: -11.717 bonds (distance) P-C4' energy: -23.158 flat angles C4'-P-C4' energy: -21.836 flat angles P-C4'-P energy: -11.977 tors. eta vs tors. theta energy: -35.245 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -338.872851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.872851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.200433 (E_RNA) where: Base-Base interactions energy: -230.628 where: short stacking energy: -103.494 Base-Backbone interact. energy: -0.320 local terms energy: -108.252178 where: bonds (distance) C4'-P energy: -17.201 bonds (distance) P-C4' energy: -24.096 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -10.315 tors. eta vs tors. theta energy: -29.219 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: 9 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -329.582301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.582301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.687960 (E_RNA) where: Base-Base interactions energy: -227.520 where: short stacking energy: -104.960 Base-Backbone interact. energy: -0.015 local terms energy: -102.153106 where: bonds (distance) C4'-P energy: -16.213 bonds (distance) P-C4' energy: -17.524 flat angles C4'-P-C4' energy: -19.930 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -30.711 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: 4 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -415.613321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.613321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.002206 (E_RNA) where: Base-Base interactions energy: -288.217 where: short stacking energy: -127.317 Base-Backbone interact. energy: -0.070 local terms energy: -127.715568 where: bonds (distance) C4'-P energy: -21.409 bonds (distance) P-C4' energy: -21.595 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -17.927 tors. eta vs tors. theta energy: -37.934 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -405.307487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.307487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.557816 (E_RNA) where: Base-Base interactions energy: -282.480 where: short stacking energy: -130.503 Base-Backbone interact. energy: 1.045 local terms energy: -124.122897 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -19.738 flat angles C4'-P-C4' energy: -27.835 flat angles P-C4'-P energy: -16.408 tors. eta vs tors. theta energy: -34.553 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: 8 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -404.864324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.864324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.144808 (E_RNA) where: Base-Base interactions energy: -273.699 where: short stacking energy: -119.018 Base-Backbone interact. energy: -0.018 local terms energy: -131.428124 where: bonds (distance) C4'-P energy: -23.773 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -25.833 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -37.269 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -386.286210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.286210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.570100 (E_RNA) where: Base-Base interactions energy: -269.247 where: short stacking energy: -120.509 Base-Backbone interact. energy: -0.241 local terms energy: -117.082262 where: bonds (distance) C4'-P energy: -16.060 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -23.365 flat angles P-C4'-P energy: -17.920 tors. eta vs tors. theta energy: -34.321 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -369.584813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.584813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.509150 (E_RNA) where: Base-Base interactions energy: -251.849 where: short stacking energy: -122.810 Base-Backbone interact. energy: -0.972 local terms energy: -117.688855 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -20.321 flat angles P-C4'-P energy: -11.571 tors. eta vs tors. theta energy: -34.555 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -375.162720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.162720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.935502 (E_RNA) where: Base-Base interactions energy: -260.012 where: short stacking energy: -114.992 Base-Backbone interact. energy: -0.214 local terms energy: -115.709163 where: bonds (distance) C4'-P energy: -21.699 bonds (distance) P-C4' energy: -21.384 flat angles C4'-P-C4' energy: -21.361 flat angles P-C4'-P energy: -17.974 tors. eta vs tors. theta energy: -33.291 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: 7, replica: 7 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -347.564188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.564188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.902467 (E_RNA) where: Base-Base interactions energy: -235.111 where: short stacking energy: -100.520 Base-Backbone interact. energy: -0.023 local terms energy: -112.768064 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -21.824 flat angles C4'-P-C4' energy: -22.913 flat angles P-C4'-P energy: -19.886 tors. eta vs tors. theta energy: -27.252 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -375.332049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.332049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.893131 (E_RNA) where: Base-Base interactions energy: -249.527 where: short stacking energy: -111.430 Base-Backbone interact. energy: -0.009 local terms energy: -126.356653 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -23.313 flat angles C4'-P-C4' energy: -24.578 flat angles P-C4'-P energy: -20.217 tors. eta vs tors. theta energy: -36.017 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -332.073110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.073110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.595421 (E_RNA) where: Base-Base interactions energy: -239.512 where: short stacking energy: -101.274 Base-Backbone interact. energy: -0.270 local terms energy: -92.813555 where: bonds (distance) C4'-P energy: -18.029 bonds (distance) P-C4' energy: -15.479 flat angles C4'-P-C4' energy: -20.099 flat angles P-C4'-P energy: -11.995 tors. eta vs tors. theta energy: -27.212 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -349.915625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.915625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.921092 (E_RNA) where: Base-Base interactions energy: -251.460 where: short stacking energy: -100.345 Base-Backbone interact. energy: -0.358 local terms energy: -98.102952 where: bonds (distance) C4'-P energy: -14.482 bonds (distance) P-C4' energy: -22.473 flat angles C4'-P-C4' energy: -24.931 flat angles P-C4'-P energy: -10.662 tors. eta vs tors. theta energy: -25.555 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: 1, replica: 6 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -415.195925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.195925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.252407 (E_RNA) where: Base-Base interactions energy: -283.171 where: short stacking energy: -119.127 Base-Backbone interact. energy: -0.619 local terms energy: -131.463176 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -28.325 flat angles P-C4'-P energy: -19.536 tors. eta vs tors. theta energy: -31.916 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -414.957630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.957630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.097499 (E_RNA) where: Base-Base interactions energy: -284.873 where: short stacking energy: -126.526 Base-Backbone interact. energy: 0.368 local terms energy: -130.592775 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -25.271 flat angles C4'-P-C4' energy: -25.124 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -34.499 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: 8 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -397.178052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.178052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.817441 (E_RNA) where: Base-Base interactions energy: -275.543 where: short stacking energy: -124.521 Base-Backbone interact. energy: -0.512 local terms energy: -121.763202 where: bonds (distance) C4'-P energy: -17.302 bonds (distance) P-C4' energy: -20.604 flat angles C4'-P-C4' energy: -24.182 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: -38.957 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -373.028379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.028379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.066955 (E_RNA) where: Base-Base interactions energy: -257.664 where: short stacking energy: -117.198 Base-Backbone interact. energy: -0.089 local terms energy: -115.313955 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -20.118 flat angles C4'-P-C4' energy: -25.762 flat angles P-C4'-P energy: -12.309 tors. eta vs tors. theta energy: -34.496 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -384.872866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.872866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.430633 (E_RNA) where: Base-Base interactions energy: -265.382 where: short stacking energy: -123.854 Base-Backbone interact. energy: -0.381 local terms energy: -119.667174 where: bonds (distance) C4'-P energy: -21.803 bonds (distance) P-C4' energy: -19.665 flat angles C4'-P-C4' energy: -25.366 flat angles P-C4'-P energy: -16.698 tors. eta vs tors. theta energy: -36.136 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -367.214273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.214273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.323150 (E_RNA) where: Base-Base interactions energy: -241.011 where: short stacking energy: -102.274 Base-Backbone interact. energy: -1.036 local terms energy: -125.275477 where: bonds (distance) C4'-P energy: -22.721 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -26.162 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -32.313 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: 10 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -364.257968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.257968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.377906 (E_RNA) where: Base-Base interactions energy: -254.945 where: short stacking energy: -111.162 Base-Backbone interact. energy: -0.626 local terms energy: -108.807018 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -8.947 flat angles C4'-P-C4' energy: -26.321 flat angles P-C4'-P energy: -13.542 tors. eta vs tors. theta energy: -35.961 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -358.162929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.162929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.638106 (E_RNA) where: Base-Base interactions energy: -233.491 where: short stacking energy: -112.085 Base-Backbone interact. energy: -1.023 local terms energy: -124.123836 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -19.772 flat angles C4'-P-C4' energy: -28.065 flat angles P-C4'-P energy: -17.442 tors. eta vs tors. theta energy: -34.939 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: 9, replica: 9 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -353.213814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.213814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.408277 (E_RNA) where: Base-Base interactions energy: -249.713 where: short stacking energy: -102.732 Base-Backbone interact. energy: -0.281 local terms energy: -103.413822 where: bonds (distance) C4'-P energy: -23.177 bonds (distance) P-C4' energy: -18.599 flat angles C4'-P-C4' energy: -22.883 flat angles P-C4'-P energy: -13.237 tors. eta vs tors. theta energy: -25.519 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: 2 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -331.136706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.136706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.340378 (E_RNA) where: Base-Base interactions energy: -228.765 where: short stacking energy: -90.356 Base-Backbone interact. energy: -0.314 local terms energy: -102.261872 where: bonds (distance) C4'-P energy: -16.254 bonds (distance) P-C4' energy: -19.533 flat angles C4'-P-C4' energy: -23.824 flat angles P-C4'-P energy: -16.183 tors. eta vs tors. theta energy: -26.468 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: 1, replica: 6 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -414.467114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.467114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.611442 (E_RNA) where: Base-Base interactions energy: -276.485 where: short stacking energy: -120.596 Base-Backbone interact. energy: -0.122 local terms energy: -138.004346 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -28.283 flat angles P-C4'-P energy: -18.352 tors. eta vs tors. theta energy: -37.807 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: 8 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -413.965107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.965107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.204771 (E_RNA) where: Base-Base interactions energy: -285.960 where: short stacking energy: -128.280 Base-Backbone interact. energy: -0.051 local terms energy: -128.193939 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -22.789 flat angles C4'-P-C4' energy: -22.078 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -37.428 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -410.993005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.993005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.118830 (E_RNA) where: Base-Base interactions energy: -274.897 where: short stacking energy: -123.435 Base-Backbone interact. energy: 0.245 local terms energy: -136.466851 where: bonds (distance) C4'-P energy: -24.445 bonds (distance) P-C4' energy: -23.071 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -41.215 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: 5 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -399.310034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.310034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.539920 (E_RNA) where: Base-Base interactions energy: -275.423 where: short stacking energy: -120.828 Base-Backbone interact. energy: -0.324 local terms energy: -123.792933 where: bonds (distance) C4'-P energy: -24.820 bonds (distance) P-C4' energy: -22.262 flat angles C4'-P-C4' energy: -24.273 flat angles P-C4'-P energy: -13.698 tors. eta vs tors. theta energy: -38.740 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -364.133981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.133981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.505547 (E_RNA) where: Base-Base interactions energy: -244.131 where: short stacking energy: -114.968 Base-Backbone interact. energy: -1.013 local terms energy: -119.361469 where: bonds (distance) C4'-P energy: -18.137 bonds (distance) P-C4' energy: -23.813 flat angles C4'-P-C4' energy: -27.271 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -29.758 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: 1 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -368.576932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.576932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.147856 (E_RNA) where: Base-Base interactions energy: -245.933 where: short stacking energy: -114.579 Base-Backbone interact. energy: -0.010 local terms energy: -123.205183 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -22.050 flat angles C4'-P-C4' energy: -24.199 flat angles P-C4'-P energy: -16.262 tors. eta vs tors. theta energy: -33.225 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -364.709887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.709887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.479522 (E_RNA) where: Base-Base interactions energy: -251.205 where: short stacking energy: -123.584 Base-Backbone interact. energy: -1.278 local terms energy: -112.996672 where: bonds (distance) C4'-P energy: -19.352 bonds (distance) P-C4' energy: -21.898 flat angles C4'-P-C4' energy: -25.913 flat angles P-C4'-P energy: -11.526 tors. eta vs tors. theta energy: -34.308 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -368.511702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.511702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.748667 (E_RNA) where: Base-Base interactions energy: -247.150 where: short stacking energy: -111.897 Base-Backbone interact. energy: -0.091 local terms energy: -121.508422 where: bonds (distance) C4'-P energy: -17.855 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -26.125 flat angles P-C4'-P energy: -18.580 tors. eta vs tors. theta energy: -34.184 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -333.591222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.591222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.185741 (E_RNA) where: Base-Base interactions energy: -245.037 where: short stacking energy: -104.033 Base-Backbone interact. energy: -0.759 local terms energy: -88.389259 where: bonds (distance) C4'-P energy: -8.065 bonds (distance) P-C4' energy: -18.115 flat angles C4'-P-C4' energy: -23.243 flat angles P-C4'-P energy: -14.927 tors. eta vs tors. theta energy: -24.040 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: 10, replica: 2 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -331.324546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.324546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.568777 (E_RNA) where: Base-Base interactions energy: -231.251 where: short stacking energy: -101.296 Base-Backbone interact. energy: -0.234 local terms energy: -100.084181 where: bonds (distance) C4'-P energy: -19.822 bonds (distance) P-C4' energy: -19.354 flat angles C4'-P-C4' energy: -23.479 flat angles P-C4'-P energy: -14.155 tors. eta vs tors. theta energy: -23.273 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: 362 Temperature: 0.900000 Total energy: -416.076645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.076645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.076645 (E_RNA) where: Base-Base interactions energy: -279.878 where: short stacking energy: -130.981 Base-Backbone interact. energy: -0.098 local terms energy: -136.100022 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -16.559 tors. eta vs tors. theta energy: -38.150 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: 362 Temperature: 0.950000 Total energy: -408.219143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.219143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.292770 (E_RNA) where: Base-Base interactions energy: -276.935 where: short stacking energy: -122.997 Base-Backbone interact. energy: -0.000 local terms energy: -131.357400 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -23.277 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -36.527 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -407.374118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.374118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.525042 (E_RNA) where: Base-Base interactions energy: -280.118 where: short stacking energy: -122.856 Base-Backbone interact. energy: -0.351 local terms energy: -127.056418 where: bonds (distance) C4'-P energy: -25.578 bonds (distance) P-C4' energy: -23.910 flat angles C4'-P-C4' energy: -25.662 flat angles P-C4'-P energy: -16.084 tors. eta vs tors. theta energy: -35.823 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -384.407032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.407032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.652749 (E_RNA) where: Base-Base interactions energy: -261.073 where: short stacking energy: -121.865 Base-Backbone interact. energy: 1.039 local terms energy: -124.618609 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -25.338 flat angles C4'-P-C4' energy: -24.010 flat angles P-C4'-P energy: -17.217 tors. eta vs tors. theta energy: -35.425 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -370.947644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.947644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.172362 (E_RNA) where: Base-Base interactions energy: -247.386 where: short stacking energy: -107.143 Base-Backbone interact. energy: -1.257 local terms energy: -122.529860 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -22.818 flat angles C4'-P-C4' energy: -24.391 flat angles P-C4'-P energy: -18.022 tors. eta vs tors. theta energy: -33.117 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -356.043557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.043557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.308562 (E_RNA) where: Base-Base interactions energy: -249.039 where: short stacking energy: -104.465 Base-Backbone interact. energy: -0.005 local terms energy: -107.265276 where: bonds (distance) C4'-P energy: -14.361 bonds (distance) P-C4' energy: -22.838 flat angles C4'-P-C4' energy: -24.210 flat angles P-C4'-P energy: -16.245 tors. eta vs tors. theta energy: -29.612 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -352.806429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.806429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.143613 (E_RNA) where: Base-Base interactions energy: -241.237 where: short stacking energy: -105.964 Base-Backbone interact. energy: 1.696 local terms energy: -113.602985 where: bonds (distance) C4'-P energy: -17.777 bonds (distance) P-C4' energy: -23.847 flat angles C4'-P-C4' energy: -23.206 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -30.166 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -349.957015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.957015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.033688 (E_RNA) where: Base-Base interactions energy: -236.023 where: short stacking energy: -101.133 Base-Backbone interact. energy: -0.287 local terms energy: -113.723635 where: bonds (distance) C4'-P energy: -19.323 bonds (distance) P-C4' energy: -28.622 flat angles C4'-P-C4' energy: -19.300 flat angles P-C4'-P energy: -15.287 tors. eta vs tors. theta energy: -31.191 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -334.391501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.391501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.843765 (E_RNA) where: Base-Base interactions energy: -228.584 where: short stacking energy: -99.599 Base-Backbone interact. energy: -0.621 local terms energy: -105.639110 where: bonds (distance) C4'-P energy: -20.365 bonds (distance) P-C4' energy: -22.382 flat angles C4'-P-C4' energy: -20.090 flat angles P-C4'-P energy: -17.369 tors. eta vs tors. theta energy: -25.432 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -339.846250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.846250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.081583 (E_RNA) where: Base-Base interactions energy: -243.054 where: short stacking energy: -97.151 Base-Backbone interact. energy: -0.389 local terms energy: -96.637998 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -15.828 flat angles C4'-P-C4' energy: -19.718 flat angles P-C4'-P energy: -16.728 tors. eta vs tors. theta energy: -24.190 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -412.468401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.468401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.587100 (E_RNA) where: Base-Base interactions energy: -280.844 where: short stacking energy: -128.700 Base-Backbone interact. energy: -0.111 local terms energy: -131.631727 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -24.908 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -38.659 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: 4 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -409.569082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.569082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.613163 (E_RNA) where: Base-Base interactions energy: -269.834 where: short stacking energy: -123.795 Base-Backbone interact. energy: -0.239 local terms energy: -139.540811 where: bonds (distance) C4'-P energy: -24.560 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -40.068 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: 8 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -391.927102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.927102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.959651 (E_RNA) where: Base-Base interactions energy: -264.112 where: short stacking energy: -123.264 Base-Backbone interact. energy: -0.630 local terms energy: -127.217940 where: bonds (distance) C4'-P energy: -22.767 bonds (distance) P-C4' energy: -24.013 flat angles C4'-P-C4' energy: -29.299 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -32.255 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: 1 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -403.769604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.769604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.986926 (E_RNA) where: Base-Base interactions energy: -276.201 where: short stacking energy: -118.742 Base-Backbone interact. energy: -0.007 local terms energy: -127.779611 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -22.692 flat angles C4'-P-C4' energy: -26.599 flat angles P-C4'-P energy: -18.999 tors. eta vs tors. theta energy: -36.452 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: 363 Temperature: 1.100000 Total energy: -378.024347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.024347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.280537 (E_RNA) where: Base-Base interactions energy: -258.266 where: short stacking energy: -117.834 Base-Backbone interact. energy: -0.835 local terms energy: -119.180006 where: bonds (distance) C4'-P energy: -20.826 bonds (distance) P-C4' energy: -20.687 flat angles C4'-P-C4' energy: -26.358 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -32.446 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -370.656611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.656611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.205573 (E_RNA) where: Base-Base interactions energy: -249.195 where: short stacking energy: -115.000 Base-Backbone interact. energy: -0.135 local terms energy: -121.876224 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -21.222 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -16.223 tors. eta vs tors. theta energy: -34.917 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -359.693780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.693780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.969155 (E_RNA) where: Base-Base interactions energy: -240.898 where: short stacking energy: -107.878 Base-Backbone interact. energy: -0.042 local terms energy: -119.029223 where: bonds (distance) C4'-P energy: -15.632 bonds (distance) P-C4' energy: -19.425 flat angles C4'-P-C4' energy: -28.662 flat angles P-C4'-P energy: -21.055 tors. eta vs tors. theta energy: -34.254 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: 10 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -342.035397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.035397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.323950 (E_RNA) where: Base-Base interactions energy: -234.616 where: short stacking energy: -103.178 Base-Backbone interact. energy: -0.304 local terms energy: -107.404256 where: bonds (distance) C4'-P energy: -21.317 bonds (distance) P-C4' energy: -16.413 flat angles C4'-P-C4' energy: -22.347 flat angles P-C4'-P energy: -15.609 tors. eta vs tors. theta energy: -31.718 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: 2 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -334.075477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.075477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.632413 (E_RNA) where: Base-Base interactions energy: -235.060 where: short stacking energy: -96.686 Base-Backbone interact. energy: -0.067 local terms energy: -99.505763 where: bonds (distance) C4'-P energy: -17.325 bonds (distance) P-C4' energy: -21.919 flat angles C4'-P-C4' energy: -17.873 flat angles P-C4'-P energy: -15.211 tors. eta vs tors. theta energy: -27.178 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -359.902144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.902144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.401768 (E_RNA) where: Base-Base interactions energy: -241.694 where: short stacking energy: -104.685 Base-Backbone interact. energy: -0.358 local terms energy: -118.349673 where: bonds (distance) C4'-P energy: -23.938 bonds (distance) P-C4' energy: -19.156 flat angles C4'-P-C4' energy: -26.086 flat angles P-C4'-P energy: -15.993 tors. eta vs tors. theta energy: -33.177 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: 364 Temperature: 0.900000 Total energy: -420.072680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.072680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.149669 (E_RNA) where: Base-Base interactions energy: -290.621 where: short stacking energy: -124.116 Base-Backbone interact. energy: -0.012 local terms energy: -129.515884 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -23.586 flat angles C4'-P-C4' energy: -30.540 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -35.100 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -399.850841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.850841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.057235 (E_RNA) where: Base-Base interactions energy: -277.877 where: short stacking energy: -124.323 Base-Backbone interact. energy: -0.199 local terms energy: -121.981435 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -25.960 flat angles P-C4'-P energy: -15.448 tors. eta vs tors. theta energy: -35.078 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: 1 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -416.805301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.805301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.867915 (E_RNA) where: Base-Base interactions energy: -290.682 where: short stacking energy: -127.843 Base-Backbone interact. energy: -0.410 local terms energy: -125.775580 where: bonds (distance) C4'-P energy: -20.312 bonds (distance) P-C4' energy: -25.624 flat angles C4'-P-C4' energy: -22.598 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -38.316 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: 8 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -398.340314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.340314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.665570 (E_RNA) where: Base-Base interactions energy: -277.001 where: short stacking energy: -127.932 Base-Backbone interact. energy: -0.001 local terms energy: -121.663030 where: bonds (distance) C4'-P energy: -20.146 bonds (distance) P-C4' energy: -20.718 flat angles C4'-P-C4' energy: -24.990 flat angles P-C4'-P energy: -17.333 tors. eta vs tors. theta energy: -38.477 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -371.610858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.610858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.851448 (E_RNA) where: Base-Base interactions energy: -256.768 where: short stacking energy: -117.886 Base-Backbone interact. energy: -0.070 local terms energy: -115.013155 where: bonds (distance) C4'-P energy: -20.601 bonds (distance) P-C4' energy: -21.183 flat angles C4'-P-C4' energy: -26.115 flat angles P-C4'-P energy: -7.525 tors. eta vs tors. theta energy: -39.590 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -363.354334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.354334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.074561 (E_RNA) where: Base-Base interactions energy: -240.345 where: short stacking energy: -108.268 Base-Backbone interact. energy: -0.412 local terms energy: -123.317281 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -26.699 flat angles C4'-P-C4' energy: -23.778 flat angles P-C4'-P energy: -15.304 tors. eta vs tors. theta energy: -33.435 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: 3 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -369.507355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.507355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.618279 (E_RNA) where: Base-Base interactions energy: -260.311 where: short stacking energy: -120.822 Base-Backbone interact. energy: 0.341 local terms energy: -109.648367 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -21.350 flat angles C4'-P-C4' energy: -19.975 flat angles P-C4'-P energy: -12.887 tors. eta vs tors. theta energy: -33.933 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: 10 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -340.890342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.890342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.308413 (E_RNA) where: Base-Base interactions energy: -231.986 where: short stacking energy: -103.146 Base-Backbone interact. energy: -0.440 local terms energy: -108.883030 where: bonds (distance) C4'-P energy: -19.132 bonds (distance) P-C4' energy: -20.209 flat angles C4'-P-C4' energy: -24.058 flat angles P-C4'-P energy: -16.948 tors. eta vs tors. theta energy: -28.537 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -359.487830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.487830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.004026 (E_RNA) where: Base-Base interactions energy: -251.911 where: short stacking energy: -111.991 Base-Backbone interact. energy: -0.963 local terms energy: -107.129260 where: bonds (distance) C4'-P energy: -20.990 bonds (distance) P-C4' energy: -18.332 flat angles C4'-P-C4' energy: -20.055 flat angles P-C4'-P energy: -16.727 tors. eta vs tors. theta energy: -31.025 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -330.165717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.165717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.883308 (E_RNA) where: Base-Base interactions energy: -228.164 where: short stacking energy: -98.580 Base-Backbone interact. energy: -0.385 local terms energy: -102.334026 where: bonds (distance) C4'-P energy: -14.451 bonds (distance) P-C4' energy: -16.341 flat angles C4'-P-C4' energy: -28.447 flat angles P-C4'-P energy: -15.761 tors. eta vs tors. theta energy: -27.334 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -408.530432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.530432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.785745 (E_RNA) where: Base-Base interactions energy: -281.850 where: short stacking energy: -122.542 Base-Backbone interact. energy: -0.007 local terms energy: -126.928497 where: bonds (distance) C4'-P energy: -19.177 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -27.225 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -37.579 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: 1 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -408.390570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.390570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.451374 (E_RNA) where: Base-Base interactions energy: -281.965 where: short stacking energy: -136.821 Base-Backbone interact. energy: -0.001 local terms energy: -126.485955 where: bonds (distance) C4'-P energy: -20.062 bonds (distance) P-C4' energy: -17.429 flat angles C4'-P-C4' energy: -25.705 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -39.927 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: 6 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -408.134494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.134494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.413108 (E_RNA) where: Base-Base interactions energy: -283.519 where: short stacking energy: -125.251 Base-Backbone interact. energy: -0.013 local terms energy: -124.881113 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -22.556 flat angles P-C4'-P energy: -19.054 tors. eta vs tors. theta energy: -36.775 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: 8 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -382.380242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.380242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.640325 (E_RNA) where: Base-Base interactions energy: -265.477 where: short stacking energy: -121.490 Base-Backbone interact. energy: -0.851 local terms energy: -116.311418 where: bonds (distance) C4'-P energy: -15.899 bonds (distance) P-C4' energy: -22.395 flat angles C4'-P-C4' energy: -23.770 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -32.582 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -367.854456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.854456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.210502 (E_RNA) where: Base-Base interactions energy: -245.527 where: short stacking energy: -114.340 Base-Backbone interact. energy: 4.018 local terms energy: -126.701863 where: bonds (distance) C4'-P energy: -22.428 bonds (distance) P-C4' energy: -21.904 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -33.399 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -354.783375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.783375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.617464 (E_RNA) where: Base-Base interactions energy: -243.490 where: short stacking energy: -101.682 Base-Backbone interact. energy: -0.798 local terms energy: -111.330039 where: bonds (distance) C4'-P energy: -18.372 bonds (distance) P-C4' energy: -21.944 flat angles C4'-P-C4' energy: -25.099 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -26.339 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -343.197026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.197026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.352664 (E_RNA) where: Base-Base interactions energy: -241.828 where: short stacking energy: -106.393 Base-Backbone interact. energy: -0.202 local terms energy: -101.322824 where: bonds (distance) C4'-P energy: -19.869 bonds (distance) P-C4' energy: -14.243 flat angles C4'-P-C4' energy: -23.225 flat angles P-C4'-P energy: -13.249 tors. eta vs tors. theta energy: -30.738 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: 7 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -348.610356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.610356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.987121 (E_RNA) where: Base-Base interactions energy: -235.988 where: short stacking energy: -98.017 Base-Backbone interact. energy: -0.287 local terms energy: -112.712475 where: bonds (distance) C4'-P energy: -24.398 bonds (distance) P-C4' energy: -21.049 flat angles C4'-P-C4' energy: -24.620 flat angles P-C4'-P energy: -14.584 tors. eta vs tors. theta energy: -28.062 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -332.617776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.617776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.189565 (E_RNA) where: Base-Base interactions energy: -224.738 where: short stacking energy: -95.364 Base-Backbone interact. energy: -0.379 local terms energy: -108.072091 where: bonds (distance) C4'-P energy: -26.237 bonds (distance) P-C4' energy: -18.280 flat angles C4'-P-C4' energy: -26.939 flat angles P-C4'-P energy: -12.719 tors. eta vs tors. theta energy: -23.897 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -339.622458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.622458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.901790 (E_RNA) where: Base-Base interactions energy: -234.258 where: short stacking energy: -96.995 Base-Backbone interact. energy: -0.222 local terms energy: -105.421734 where: bonds (distance) C4'-P energy: -16.727 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -20.659 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -27.696 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -416.389357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.389357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.106763 (E_RNA) where: Base-Base interactions energy: -290.935 where: short stacking energy: -121.927 Base-Backbone interact. energy: -0.102 local terms energy: -126.070062 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -23.799 flat angles C4'-P-C4' energy: -27.120 flat angles P-C4'-P energy: -17.264 tors. eta vs tors. theta energy: -34.831 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -410.686499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.686499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.919199 (E_RNA) where: Base-Base interactions energy: -281.958 where: short stacking energy: -119.136 Base-Backbone interact. energy: -0.797 local terms energy: -128.163743 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -28.373 flat angles P-C4'-P energy: -17.211 tors. eta vs tors. theta energy: -34.354 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: 6 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -411.357663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.357663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.005974 (E_RNA) where: Base-Base interactions energy: -281.517 where: short stacking energy: -131.467 Base-Backbone interact. energy: -0.402 local terms energy: -130.087753 where: bonds (distance) C4'-P energy: -19.106 bonds (distance) P-C4' energy: -26.000 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: -37.106 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -371.746853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.746853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.838918 (E_RNA) where: Base-Base interactions energy: -262.703 where: short stacking energy: -110.192 Base-Backbone interact. energy: -0.214 local terms energy: -108.921481 where: bonds (distance) C4'-P energy: -19.512 bonds (distance) P-C4' energy: -22.086 flat angles C4'-P-C4' energy: -22.530 flat angles P-C4'-P energy: -16.021 tors. eta vs tors. theta energy: -28.772 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: 9 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -393.493526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.493526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.941870 (E_RNA) where: Base-Base interactions energy: -272.627 where: short stacking energy: -123.937 Base-Backbone interact. energy: -0.363 local terms energy: -120.951162 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -21.615 flat angles C4'-P-C4' energy: -24.853 flat angles P-C4'-P energy: -15.692 tors. eta vs tors. theta energy: -37.545 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -354.257376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.257376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.454349 (E_RNA) where: Base-Base interactions energy: -246.990 where: short stacking energy: -108.829 Base-Backbone interact. energy: -0.415 local terms energy: -107.049455 where: bonds (distance) C4'-P energy: -14.999 bonds (distance) P-C4' energy: -19.535 flat angles C4'-P-C4' energy: -27.632 flat angles P-C4'-P energy: -15.393 tors. eta vs tors. theta energy: -29.492 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: 7 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -365.542463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.542463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.039416 (E_RNA) where: Base-Base interactions energy: -251.685 where: short stacking energy: -120.570 Base-Backbone interact. energy: -0.794 local terms energy: -113.560630 where: bonds (distance) C4'-P energy: -19.861 bonds (distance) P-C4' energy: -19.962 flat angles C4'-P-C4' energy: -24.731 flat angles P-C4'-P energy: -10.182 tors. eta vs tors. theta energy: -38.825 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -338.210441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.210441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.577479 (E_RNA) where: Base-Base interactions energy: -226.914 where: short stacking energy: -96.317 Base-Backbone interact. energy: -0.083 local terms energy: -111.580586 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -17.009 flat angles C4'-P-C4' energy: -21.088 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: -28.978 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: 2 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -338.508816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.508816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.986672 (E_RNA) where: Base-Base interactions energy: -233.368 where: short stacking energy: -103.565 Base-Backbone interact. energy: -0.856 local terms energy: -104.762441 where: bonds (distance) C4'-P energy: -18.987 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -21.054 flat angles P-C4'-P energy: -12.807 tors. eta vs tors. theta energy: -24.487 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -326.680850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.680850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.084609 (E_RNA) where: Base-Base interactions energy: -232.154 where: short stacking energy: -102.581 Base-Backbone interact. energy: -0.722 local terms energy: -94.208822 where: bonds (distance) C4'-P energy: -15.571 bonds (distance) P-C4' energy: -14.829 flat angles C4'-P-C4' energy: -21.503 flat angles P-C4'-P energy: -14.511 tors. eta vs tors. theta energy: -27.794 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -419.502226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.502226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.688558 (E_RNA) where: Base-Base interactions energy: -289.481 where: short stacking energy: -129.153 Base-Backbone interact. energy: -0.349 local terms energy: -129.858509 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -25.104 flat angles P-C4'-P energy: -20.726 tors. eta vs tors. theta energy: -37.303 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -421.412500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.412500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.467116 (E_RNA) where: Base-Base interactions energy: -292.367 where: short stacking energy: -132.843 Base-Backbone interact. energy: -0.001 local terms energy: -129.099320 where: bonds (distance) C4'-P energy: -19.698 bonds (distance) P-C4' energy: -21.940 flat angles C4'-P-C4' energy: -25.992 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -39.701 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: 4 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -405.141308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.141308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.538151 (E_RNA) where: Base-Base interactions energy: -278.900 where: short stacking energy: -120.820 Base-Backbone interact. energy: -0.362 local terms energy: -126.276332 where: bonds (distance) C4'-P energy: -24.312 bonds (distance) P-C4' energy: -22.582 flat angles C4'-P-C4' energy: -26.782 flat angles P-C4'-P energy: -16.384 tors. eta vs tors. theta energy: -36.216 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -397.269126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.269126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.412360 (E_RNA) where: Base-Base interactions energy: -272.987 where: short stacking energy: -122.382 Base-Backbone interact. energy: -0.127 local terms energy: -124.298343 where: bonds (distance) C4'-P energy: -23.193 bonds (distance) P-C4' energy: -21.521 flat angles C4'-P-C4' energy: -25.821 flat angles P-C4'-P energy: -19.137 tors. eta vs tors. theta energy: -34.627 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -380.148705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.148705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.318685 (E_RNA) where: Base-Base interactions energy: -260.248 where: short stacking energy: -108.690 Base-Backbone interact. energy: -0.192 local terms energy: -119.878465 where: bonds (distance) C4'-P energy: -21.134 bonds (distance) P-C4' energy: -25.271 flat angles C4'-P-C4' energy: -23.653 flat angles P-C4'-P energy: -19.261 tors. eta vs tors. theta energy: -30.558 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: 7 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -361.878745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.878745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.016806 (E_RNA) where: Base-Base interactions energy: -247.882 where: short stacking energy: -101.573 Base-Backbone interact. energy: -0.125 local terms energy: -114.009489 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -17.504 flat angles C4'-P-C4' energy: -26.856 flat angles P-C4'-P energy: -18.202 tors. eta vs tors. theta energy: -29.429 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -378.528974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.528974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.814417 (E_RNA) where: Base-Base interactions energy: -257.307 where: short stacking energy: -116.090 Base-Backbone interact. energy: -0.001 local terms energy: -121.506566 where: bonds (distance) C4'-P energy: -17.296 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -24.848 flat angles P-C4'-P energy: -20.199 tors. eta vs tors. theta energy: -35.924 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -344.980806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.980806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.405346 (E_RNA) where: Base-Base interactions energy: -239.551 where: short stacking energy: -95.180 Base-Backbone interact. energy: -0.527 local terms energy: -105.327214 where: bonds (distance) C4'-P energy: -17.380 bonds (distance) P-C4' energy: -18.528 flat angles C4'-P-C4' energy: -23.632 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -27.227 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -343.873350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.873350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.403441 (E_RNA) where: Base-Base interactions energy: -232.228 where: short stacking energy: -101.862 Base-Backbone interact. energy: -0.008 local terms energy: -112.167244 where: bonds (distance) C4'-P energy: -21.844 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -23.117 flat angles P-C4'-P energy: -12.735 tors. eta vs tors. theta energy: -28.853 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -333.350164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.350164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.206778 (E_RNA) where: Base-Base interactions energy: -227.504 where: short stacking energy: -94.918 Base-Backbone interact. energy: -0.588 local terms energy: -106.114700 where: bonds (distance) C4'-P energy: -18.991 bonds (distance) P-C4' energy: -18.347 flat angles C4'-P-C4' energy: -25.211 flat angles P-C4'-P energy: -14.945 tors. eta vs tors. theta energy: -28.620 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -421.667431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.667431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.929876 (E_RNA) where: Base-Base interactions energy: -288.460 where: short stacking energy: -131.971 Base-Backbone interact. energy: -0.109 local terms energy: -133.361356 where: bonds (distance) C4'-P energy: -26.712 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -25.464 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -36.434 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: 6 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -415.941685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.941685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.177739 (E_RNA) where: Base-Base interactions energy: -286.008 where: short stacking energy: -134.885 Base-Backbone interact. energy: -0.243 local terms energy: -129.926939 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -26.697 flat angles P-C4'-P energy: -16.385 tors. eta vs tors. theta energy: -38.586 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -400.452138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.452138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.798845 (E_RNA) where: Base-Base interactions energy: -273.894 where: short stacking energy: -118.126 Base-Backbone interact. energy: -0.001 local terms energy: -126.903194 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -21.462 flat angles C4'-P-C4' energy: -25.076 flat angles P-C4'-P energy: -16.857 tors. eta vs tors. theta energy: -37.927 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: 4 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -389.286316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.286316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.649491 (E_RNA) where: Base-Base interactions energy: -267.002 where: short stacking energy: -121.612 Base-Backbone interact. energy: -0.004 local terms energy: -122.643628 where: bonds (distance) C4'-P energy: -16.789 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -25.530 flat angles P-C4'-P energy: -17.071 tors. eta vs tors. theta energy: -36.181 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -397.557989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.557989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.923241 (E_RNA) where: Base-Base interactions energy: -270.758 where: short stacking energy: -123.365 Base-Backbone interact. energy: -0.732 local terms energy: -126.432497 where: bonds (distance) C4'-P energy: -21.533 bonds (distance) P-C4' energy: -23.534 flat angles C4'-P-C4' energy: -23.808 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -38.164 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -355.623287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.623287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.022522 (E_RNA) where: Base-Base interactions energy: -242.102 where: short stacking energy: -100.420 Base-Backbone interact. energy: -0.067 local terms energy: -113.853138 where: bonds (distance) C4'-P energy: -21.048 bonds (distance) P-C4' energy: -21.032 flat angles C4'-P-C4' energy: -27.495 flat angles P-C4'-P energy: -17.783 tors. eta vs tors. theta energy: -26.495 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: 368 Temperature: 1.200000 Total energy: -347.118385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.118385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.702530 (E_RNA) where: Base-Base interactions energy: -233.306 where: short stacking energy: -106.543 Base-Backbone interact. energy: -0.097 local terms energy: -114.299146 where: bonds (distance) C4'-P energy: -21.578 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -21.605 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: -30.016 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: 8, replica: 3 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -358.749208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.749208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.989424 (E_RNA) where: Base-Base interactions energy: -244.995 where: short stacking energy: -110.010 Base-Backbone interact. energy: -0.434 local terms energy: -113.560166 where: bonds (distance) C4'-P energy: -18.250 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -25.152 flat angles P-C4'-P energy: -14.407 tors. eta vs tors. theta energy: -33.973 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -346.742892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.742892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.000212 (E_RNA) where: Base-Base interactions energy: -240.115 where: short stacking energy: -112.099 Base-Backbone interact. energy: -0.217 local terms energy: -106.668720 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -20.575 flat angles C4'-P-C4' energy: -15.736 flat angles P-C4'-P energy: -16.866 tors. eta vs tors. theta energy: -31.231 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -335.852314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.852314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.116706 (E_RNA) where: Base-Base interactions energy: -221.025 where: short stacking energy: -98.555 Base-Backbone interact. energy: -1.861 local terms energy: -113.230342 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -21.647 flat angles C4'-P-C4' energy: -22.852 flat angles P-C4'-P energy: -14.040 tors. eta vs tors. theta energy: -32.535 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: 1, replica: 1 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -409.892090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.892090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.025717 (E_RNA) where: Base-Base interactions energy: -278.598 where: short stacking energy: -122.941 Base-Backbone interact. energy: -0.390 local terms energy: -131.037358 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -28.288 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -34.080 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -414.239248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.239248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.539179 (E_RNA) where: Base-Base interactions energy: -289.115 where: short stacking energy: -133.122 Base-Backbone interact. energy: -0.281 local terms energy: -125.142594 where: bonds (distance) C4'-P energy: -21.422 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -22.930 flat angles P-C4'-P energy: -16.085 tors. eta vs tors. theta energy: -37.544 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: 3, replica: 9 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -403.286847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.286847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.454255 (E_RNA) where: Base-Base interactions energy: -270.287 where: short stacking energy: -121.021 Base-Backbone interact. energy: -0.168 local terms energy: -132.998639 where: bonds (distance) C4'-P energy: -20.417 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -24.810 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -40.798 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -394.298004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.298004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.649892 (E_RNA) where: Base-Base interactions energy: -261.184 where: short stacking energy: -119.444 Base-Backbone interact. energy: -0.086 local terms energy: -133.379921 where: bonds (distance) C4'-P energy: -22.017 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -26.688 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: -39.459 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: 4 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -391.636589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.636589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.800365 (E_RNA) where: Base-Base interactions energy: -265.979 where: short stacking energy: -122.542 Base-Backbone interact. energy: -0.016 local terms energy: -125.805372 where: bonds (distance) C4'-P energy: -19.361 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -27.610 flat angles P-C4'-P energy: -16.768 tors. eta vs tors. theta energy: -34.629 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -367.407575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.407575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.993639 (E_RNA) where: Base-Base interactions energy: -256.556 where: short stacking energy: -117.165 Base-Backbone interact. energy: -0.016 local terms energy: -111.421962 where: bonds (distance) C4'-P energy: -21.380 bonds (distance) P-C4' energy: -18.865 flat angles C4'-P-C4' energy: -24.000 flat angles P-C4'-P energy: -14.620 tors. eta vs tors. theta energy: -32.557 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -375.109700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.109700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.195983 (E_RNA) where: Base-Base interactions energy: -259.120 where: short stacking energy: -111.796 Base-Backbone interact. energy: -0.125 local terms energy: -115.951208 where: bonds (distance) C4'-P energy: -16.598 bonds (distance) P-C4' energy: -28.947 flat angles C4'-P-C4' energy: -20.521 flat angles P-C4'-P energy: -13.373 tors. eta vs tors. theta energy: -36.512 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: 2 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -357.222415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.222415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.783724 (E_RNA) where: Base-Base interactions energy: -234.815 where: short stacking energy: -102.022 Base-Backbone interact. energy: -0.349 local terms energy: -122.619665 where: bonds (distance) C4'-P energy: -23.201 bonds (distance) P-C4' energy: -21.525 flat angles C4'-P-C4' energy: -27.367 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -31.148 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -338.088241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.088241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.263067 (E_RNA) where: Base-Base interactions energy: -229.258 where: short stacking energy: -96.141 Base-Backbone interact. energy: -0.241 local terms energy: -108.763987 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -23.949 flat angles P-C4'-P energy: -16.228 tors. eta vs tors. theta energy: -24.771 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: 10 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -320.793933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.793933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.372569 (E_RNA) where: Base-Base interactions energy: -223.855 where: short stacking energy: -101.195 Base-Backbone interact. energy: -0.183 local terms energy: -97.334905 where: bonds (distance) C4'-P energy: -19.873 bonds (distance) P-C4' energy: -17.625 flat angles C4'-P-C4' energy: -24.677 flat angles P-C4'-P energy: -15.149 tors. eta vs tors. theta energy: -20.010 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: 1 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -412.015834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.015834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.710660 (E_RNA) where: Base-Base interactions energy: -278.173 where: short stacking energy: -122.784 Base-Backbone interact. energy: -0.021 local terms energy: -134.517044 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -25.392 flat angles C4'-P-C4' energy: -24.724 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -37.787 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -406.951820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.951820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.646380 (E_RNA) where: Base-Base interactions energy: -279.071 where: short stacking energy: -128.238 Base-Backbone interact. energy: -0.659 local terms energy: -127.915910 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -25.889 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -12.103 tors. eta vs tors. theta energy: -38.100 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -402.928075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.928075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.167710 (E_RNA) where: Base-Base interactions energy: -275.645 where: short stacking energy: -114.617 Base-Backbone interact. energy: -0.037 local terms energy: -127.485173 where: bonds (distance) C4'-P energy: -24.154 bonds (distance) P-C4' energy: -25.877 flat angles C4'-P-C4' energy: -22.878 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -35.477 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -390.578756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.578756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.997589 (E_RNA) where: Base-Base interactions energy: -273.220 where: short stacking energy: -125.222 Base-Backbone interact. energy: -0.167 local terms energy: -117.611142 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -17.665 flat angles C4'-P-C4' energy: -25.846 flat angles P-C4'-P energy: -15.577 tors. eta vs tors. theta energy: -35.046 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -361.180940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.180940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.099098 (E_RNA) where: Base-Base interactions energy: -237.581 where: short stacking energy: -108.151 Base-Backbone interact. energy: -0.521 local terms energy: -123.997875 where: bonds (distance) C4'-P energy: -24.332 bonds (distance) P-C4' energy: -27.992 flat angles C4'-P-C4' energy: -27.269 flat angles P-C4'-P energy: -14.959 tors. eta vs tors. theta energy: -29.446 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -374.282750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.282750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.500147 (E_RNA) where: Base-Base interactions energy: -254.252 where: short stacking energy: -113.001 Base-Backbone interact. energy: -0.540 local terms energy: -119.707803 where: bonds (distance) C4'-P energy: -16.607 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -26.924 flat angles P-C4'-P energy: -19.266 tors. eta vs tors. theta energy: -34.371 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -359.244168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.244168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.486751 (E_RNA) where: Base-Base interactions energy: -246.340 where: short stacking energy: -105.141 Base-Backbone interact. energy: -0.142 local terms energy: -113.004650 where: bonds (distance) C4'-P energy: -15.588 bonds (distance) P-C4' energy: -23.170 flat angles C4'-P-C4' energy: -21.326 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -33.193 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -348.372748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.372748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.620996 (E_RNA) where: Base-Base interactions energy: -236.236 where: short stacking energy: -97.429 Base-Backbone interact. energy: -0.891 local terms energy: -111.494184 where: bonds (distance) C4'-P energy: -25.098 bonds (distance) P-C4' energy: -21.108 flat angles C4'-P-C4' energy: -18.839 flat angles P-C4'-P energy: -17.558 tors. eta vs tors. theta energy: -28.891 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -371.083947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.083947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.309887 (E_RNA) where: Base-Base interactions energy: -248.412 where: short stacking energy: -111.728 Base-Backbone interact. energy: -0.032 local terms energy: -122.866080 where: bonds (distance) C4'-P energy: -25.859 bonds (distance) P-C4' energy: -17.628 flat angles C4'-P-C4' energy: -26.380 flat angles P-C4'-P energy: -18.347 tors. eta vs tors. theta energy: -34.653 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -325.035714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.035714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.982854 (E_RNA) where: Base-Base interactions energy: -231.754 where: short stacking energy: -109.320 Base-Backbone interact. energy: -0.137 local terms energy: -94.092360 where: bonds (distance) C4'-P energy: -15.109 bonds (distance) P-C4' energy: -17.731 flat angles C4'-P-C4' energy: -19.677 flat angles P-C4'-P energy: -13.832 tors. eta vs tors. theta energy: -27.743 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -426.669803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.669803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.809712 (E_RNA) where: Base-Base interactions energy: -289.687 where: short stacking energy: -136.839 Base-Backbone interact. energy: -0.434 local terms energy: -136.688551 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -25.233 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -40.863 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -414.689467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.689467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.790946 (E_RNA) where: Base-Base interactions energy: -290.551 where: short stacking energy: -125.670 Base-Backbone interact. energy: -0.064 local terms energy: -124.175862 where: bonds (distance) C4'-P energy: -18.813 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -20.028 tors. eta vs tors. theta energy: -33.751 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: 6 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -406.992226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.992226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.246647 (E_RNA) where: Base-Base interactions energy: -292.396 where: short stacking energy: -133.188 Base-Backbone interact. energy: -0.004 local terms energy: -114.846383 where: bonds (distance) C4'-P energy: -17.797 bonds (distance) P-C4' energy: -18.032 flat angles C4'-P-C4' energy: -22.930 flat angles P-C4'-P energy: -18.313 tors. eta vs tors. theta energy: -37.774 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: 8 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -377.554290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.554290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.873021 (E_RNA) where: Base-Base interactions energy: -252.302 where: short stacking energy: -103.048 Base-Backbone interact. energy: -0.955 local terms energy: -124.615969 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -28.975 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -28.629 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -363.252115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.252115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.482528 (E_RNA) where: Base-Base interactions energy: -244.100 where: short stacking energy: -109.446 Base-Backbone interact. energy: -0.409 local terms energy: -118.972788 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -26.604 flat angles C4'-P-C4' energy: -24.857 flat angles P-C4'-P energy: -15.809 tors. eta vs tors. theta energy: -31.248 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: 2 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -371.962953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.962953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.458029 (E_RNA) where: Base-Base interactions energy: -252.171 where: short stacking energy: -111.277 Base-Backbone interact. energy: -0.463 local terms energy: -119.824126 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -23.848 flat angles P-C4'-P energy: -13.417 tors. eta vs tors. theta energy: -35.800 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: 4 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -358.051807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.051807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.275437 (E_RNA) where: Base-Base interactions energy: -242.941 where: short stacking energy: -109.717 Base-Backbone interact. energy: -0.325 local terms energy: -115.009856 where: bonds (distance) C4'-P energy: -20.619 bonds (distance) P-C4' energy: -21.082 flat angles C4'-P-C4' energy: -26.670 flat angles P-C4'-P energy: -16.990 tors. eta vs tors. theta energy: -29.649 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: 10 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -350.072459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.072459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.260821 (E_RNA) where: Base-Base interactions energy: -240.602 where: short stacking energy: -103.642 Base-Backbone interact. energy: -0.406 local terms energy: -109.252351 where: bonds (distance) C4'-P energy: -16.100 bonds (distance) P-C4' energy: -19.513 flat angles C4'-P-C4' energy: -24.853 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: -30.806 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: 371 Temperature: 1.300000 Total energy: -361.861498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.861498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.031040 (E_RNA) where: Base-Base interactions energy: -260.882 where: short stacking energy: -112.430 Base-Backbone interact. energy: -0.007 local terms energy: -101.141970 where: bonds (distance) C4'-P energy: -12.064 bonds (distance) P-C4' energy: -20.841 flat angles C4'-P-C4' energy: -19.997 flat angles P-C4'-P energy: -14.090 tors. eta vs tors. theta energy: -34.150 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: 3 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -338.375996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.375996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.244064 (E_RNA) where: Base-Base interactions energy: -232.883 where: short stacking energy: -104.552 Base-Backbone interact. energy: 1.170 local terms energy: -107.530755 where: bonds (distance) C4'-P energy: -16.408 bonds (distance) P-C4' energy: -16.792 flat angles C4'-P-C4' energy: -24.430 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -30.835 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -418.554119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.554119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.652080 (E_RNA) where: Base-Base interactions energy: -279.097 where: short stacking energy: -135.086 Base-Backbone interact. energy: -0.605 local terms energy: -138.950381 where: bonds (distance) C4'-P energy: -24.030 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -28.373 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: -39.718 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -411.490041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.490041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.765178 (E_RNA) where: Base-Base interactions energy: -278.545 where: short stacking energy: -128.972 Base-Backbone interact. energy: -0.415 local terms energy: -132.805121 where: bonds (distance) C4'-P energy: -23.876 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -24.855 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -37.665 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -379.795936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.795936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.938266 (E_RNA) where: Base-Base interactions energy: -264.241 where: short stacking energy: -124.143 Base-Backbone interact. energy: -0.012 local terms energy: -115.685302 where: bonds (distance) C4'-P energy: -19.682 bonds (distance) P-C4' energy: -17.351 flat angles C4'-P-C4' energy: -27.428 flat angles P-C4'-P energy: -17.196 tors. eta vs tors. theta energy: -34.030 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: 6 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -398.460144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.460144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.512971 (E_RNA) where: Base-Base interactions energy: -275.189 where: short stacking energy: -126.803 Base-Backbone interact. energy: -0.263 local terms energy: -123.061562 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -26.606 flat angles P-C4'-P energy: -13.750 tors. eta vs tors. theta energy: -36.263 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: 2 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -377.337537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.337537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.464944 (E_RNA) where: Base-Base interactions energy: -267.192 where: short stacking energy: -108.893 Base-Backbone interact. energy: -0.462 local terms energy: -109.810636 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -25.153 flat angles C4'-P-C4' energy: -18.777 flat angles P-C4'-P energy: -11.892 tors. eta vs tors. theta energy: -28.767 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -368.499275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.499275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.918947 (E_RNA) where: Base-Base interactions energy: -248.801 where: short stacking energy: -110.137 Base-Backbone interact. energy: -0.397 local terms energy: -119.720286 where: bonds (distance) C4'-P energy: -22.821 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -19.826 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -31.219 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -364.091618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.091618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.236077 (E_RNA) where: Base-Base interactions energy: -249.863 where: short stacking energy: -105.631 Base-Backbone interact. energy: -0.081 local terms energy: -114.291822 where: bonds (distance) C4'-P energy: -15.485 bonds (distance) P-C4' energy: -24.325 flat angles C4'-P-C4' energy: -24.374 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -30.462 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -350.715963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.715963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.024622 (E_RNA) where: Base-Base interactions energy: -236.833 where: short stacking energy: -97.681 Base-Backbone interact. energy: -1.231 local terms energy: -112.960967 where: bonds (distance) C4'-P energy: -17.745 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -23.062 flat angles P-C4'-P energy: -16.510 tors. eta vs tors. theta energy: -28.271 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -339.509175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.509175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.845542 (E_RNA) where: Base-Base interactions energy: -239.494 where: short stacking energy: -100.489 Base-Backbone interact. energy: -0.627 local terms energy: -99.724839 where: bonds (distance) C4'-P energy: -15.153 bonds (distance) P-C4' energy: -18.859 flat angles C4'-P-C4' energy: -19.561 flat angles P-C4'-P energy: -16.636 tors. eta vs tors. theta energy: -29.516 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: 3 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -318.592053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.592053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.979502 (E_RNA) where: Base-Base interactions energy: -219.835 where: short stacking energy: -94.300 Base-Backbone interact. energy: -0.018 local terms energy: -99.126258 where: bonds (distance) C4'-P energy: -18.977 bonds (distance) P-C4' energy: -19.268 flat angles C4'-P-C4' energy: -20.331 flat angles P-C4'-P energy: -15.949 tors. eta vs tors. theta energy: -24.601 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -409.504709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.504709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.522352 (E_RNA) where: Base-Base interactions energy: -280.456 where: short stacking energy: -129.971 Base-Backbone interact. energy: -0.266 local terms energy: -128.800570 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -20.079 flat angles C4'-P-C4' energy: -26.594 flat angles P-C4'-P energy: -18.779 tors. eta vs tors. theta energy: -38.431 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: 373 Temperature: 0.950000 Total energy: -408.727387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.727387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.311948 (E_RNA) where: Base-Base interactions energy: -278.982 where: short stacking energy: -134.216 Base-Backbone interact. energy: -0.282 local terms energy: -131.048146 where: bonds (distance) C4'-P energy: -22.448 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -27.690 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -39.579 Dist. restrs. and SS energy: 1.585 (S_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: 373 Temperature: 1.000000 Total energy: -394.004589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.004589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.266137 (E_RNA) where: Base-Base interactions energy: -267.887 where: short stacking energy: -120.183 Base-Backbone interact. energy: -0.004 local terms energy: -126.375095 where: bonds (distance) C4'-P energy: -23.177 bonds (distance) P-C4' energy: -20.623 flat angles C4'-P-C4' energy: -27.293 flat angles P-C4'-P energy: -17.152 tors. eta vs tors. theta energy: -38.131 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: 6 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -382.840836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.840836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.235725 (E_RNA) where: Base-Base interactions energy: -266.232 where: short stacking energy: -115.964 Base-Backbone interact. energy: -0.016 local terms energy: -116.987301 where: bonds (distance) C4'-P energy: -20.068 bonds (distance) P-C4' energy: -20.054 flat angles C4'-P-C4' energy: -27.253 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -30.195 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -376.681309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.681309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.995922 (E_RNA) where: Base-Base interactions energy: -260.373 where: short stacking energy: -110.256 Base-Backbone interact. energy: 0.909 local terms energy: -117.531479 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -19.585 flat angles C4'-P-C4' energy: -22.574 flat angles P-C4'-P energy: -18.389 tors. eta vs tors. theta energy: -33.947 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -373.580859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.580859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.084633 (E_RNA) where: Base-Base interactions energy: -256.939 where: short stacking energy: -110.777 Base-Backbone interact. energy: -0.052 local terms energy: -117.093285 where: bonds (distance) C4'-P energy: -17.674 bonds (distance) P-C4' energy: -21.438 flat angles C4'-P-C4' energy: -26.555 flat angles P-C4'-P energy: -15.714 tors. eta vs tors. theta energy: -35.711 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -369.294004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.294004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.872662 (E_RNA) where: Base-Base interactions energy: -250.960 where: short stacking energy: -108.676 Base-Backbone interact. energy: -0.594 local terms energy: -118.317983 where: bonds (distance) C4'-P energy: -23.641 bonds (distance) P-C4' energy: -21.726 flat angles C4'-P-C4' energy: -22.949 flat angles P-C4'-P energy: -18.917 tors. eta vs tors. theta energy: -31.085 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -367.035760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.035760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.385383 (E_RNA) where: Base-Base interactions energy: -262.930 where: short stacking energy: -121.794 Base-Backbone interact. energy: -0.105 local terms energy: -104.350553 where: bonds (distance) C4'-P energy: -17.299 bonds (distance) P-C4' energy: -17.630 flat angles C4'-P-C4' energy: -22.030 flat angles P-C4'-P energy: -12.245 tors. eta vs tors. theta energy: -35.147 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -340.375806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.375806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.496652 (E_RNA) where: Base-Base interactions energy: -230.394 where: short stacking energy: -96.932 Base-Backbone interact. energy: -0.805 local terms energy: -109.297428 where: bonds (distance) C4'-P energy: -22.535 bonds (distance) P-C4' energy: -17.425 flat angles C4'-P-C4' energy: -25.297 flat angles P-C4'-P energy: -16.945 tors. eta vs tors. theta energy: -27.095 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: 3 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -344.777296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.777296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.927007 (E_RNA) where: Base-Base interactions energy: -235.446 where: short stacking energy: -100.402 Base-Backbone interact. energy: 0.158 local terms energy: -109.639537 where: bonds (distance) C4'-P energy: -16.432 bonds (distance) P-C4' energy: -18.511 flat angles C4'-P-C4' energy: -24.541 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -30.300 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -414.794063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.794063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.116739 (E_RNA) where: Base-Base interactions energy: -285.449 where: short stacking energy: -130.924 Base-Backbone interact. energy: -0.051 local terms energy: -129.615940 where: bonds (distance) C4'-P energy: -22.555 bonds (distance) P-C4' energy: -21.675 flat angles C4'-P-C4' energy: -27.802 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -38.378 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: 9 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -407.536447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.536447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.614318 (E_RNA) where: Base-Base interactions energy: -279.251 where: short stacking energy: -123.117 Base-Backbone interact. energy: -0.001 local terms energy: -128.362375 where: bonds (distance) C4'-P energy: -17.086 bonds (distance) P-C4' energy: -27.684 flat angles C4'-P-C4' energy: -24.582 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -37.052 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: 6 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -400.983949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.983949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.088681 (E_RNA) where: Base-Base interactions energy: -278.094 where: short stacking energy: -117.247 Base-Backbone interact. energy: -0.565 local terms energy: -122.429117 where: bonds (distance) C4'-P energy: -21.139 bonds (distance) P-C4' energy: -23.527 flat angles C4'-P-C4' energy: -25.897 flat angles P-C4'-P energy: -15.586 tors. eta vs tors. theta energy: -36.280 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: 8 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -384.283351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.283351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.554167 (E_RNA) where: Base-Base interactions energy: -269.012 where: short stacking energy: -127.356 Base-Backbone interact. energy: -0.099 local terms energy: -115.442606 where: bonds (distance) C4'-P energy: -15.008 bonds (distance) P-C4' energy: -20.947 flat angles C4'-P-C4' energy: -23.153 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -36.060 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: 10 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -389.149681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.149681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.462009 (E_RNA) where: Base-Base interactions energy: -270.675 where: short stacking energy: -121.149 Base-Backbone interact. energy: -0.876 local terms energy: -117.911286 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -18.251 flat angles C4'-P-C4' energy: -22.113 flat angles P-C4'-P energy: -16.345 tors. eta vs tors. theta energy: -34.681 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -378.514753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.514753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.658573 (E_RNA) where: Base-Base interactions energy: -264.273 where: short stacking energy: -124.242 Base-Backbone interact. energy: -0.892 local terms energy: -113.493597 where: bonds (distance) C4'-P energy: -20.009 bonds (distance) P-C4' energy: -25.083 flat angles C4'-P-C4' energy: -20.973 flat angles P-C4'-P energy: -12.080 tors. eta vs tors. theta energy: -35.348 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: 374 Temperature: 1.200000 Total energy: -367.597336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.597336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.405458 (E_RNA) where: Base-Base interactions energy: -252.521 where: short stacking energy: -114.695 Base-Backbone interact. energy: -0.622 local terms energy: -115.262751 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -12.320 flat angles C4'-P-C4' energy: -23.692 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: -34.366 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -364.751874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.751874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.793963 (E_RNA) where: Base-Base interactions energy: -254.193 where: short stacking energy: -107.443 Base-Backbone interact. energy: -0.037 local terms energy: -110.563930 where: bonds (distance) C4'-P energy: -14.669 bonds (distance) P-C4' energy: -18.512 flat angles C4'-P-C4' energy: -25.759 flat angles P-C4'-P energy: -17.520 tors. eta vs tors. theta energy: -34.105 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: 3 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -342.345380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.345380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.442294 (E_RNA) where: Base-Base interactions energy: -231.833 where: short stacking energy: -100.626 Base-Backbone interact. energy: -0.128 local terms energy: -111.481041 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -21.850 flat angles C4'-P-C4' energy: -26.202 flat angles P-C4'-P energy: -13.695 tors. eta vs tors. theta energy: -29.961 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -323.155748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.155748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.540897 (E_RNA) where: Base-Base interactions energy: -221.867 where: short stacking energy: -89.074 Base-Backbone interact. energy: -2.017 local terms energy: -99.657042 where: bonds (distance) C4'-P energy: -16.099 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -28.286 flat angles P-C4'-P energy: -12.478 tors. eta vs tors. theta energy: -23.063 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: 1, replica: 1 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -418.157210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.157210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.220809 (E_RNA) where: Base-Base interactions energy: -284.294 where: short stacking energy: -131.712 Base-Backbone interact. energy: -0.602 local terms energy: -133.324627 where: bonds (distance) C4'-P energy: -23.069 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -27.967 flat angles P-C4'-P energy: -19.217 tors. eta vs tors. theta energy: -35.611 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: 6 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -426.827625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.827625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.089093 (E_RNA) where: Base-Base interactions energy: -299.637 where: short stacking energy: -135.014 Base-Backbone interact. energy: -0.241 local terms energy: -127.211585 where: bonds (distance) C4'-P energy: -21.198 bonds (distance) P-C4' energy: -19.281 flat angles C4'-P-C4' energy: -26.252 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -38.206 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -406.281831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.281831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.494056 (E_RNA) where: Base-Base interactions energy: -285.458 where: short stacking energy: -126.220 Base-Backbone interact. energy: -0.005 local terms energy: -121.030752 where: bonds (distance) C4'-P energy: -23.673 bonds (distance) P-C4' energy: -18.755 flat angles C4'-P-C4' energy: -24.542 flat angles P-C4'-P energy: -15.986 tors. eta vs tors. theta energy: -38.075 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: 375 Temperature: 1.050000 Total energy: -399.709335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.709335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.868487 (E_RNA) where: Base-Base interactions energy: -280.227 where: short stacking energy: -123.963 Base-Backbone interact. energy: -0.018 local terms energy: -119.623526 where: bonds (distance) C4'-P energy: -20.746 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -22.035 flat angles P-C4'-P energy: -16.178 tors. eta vs tors. theta energy: -35.101 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: 8 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -392.375840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.375840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.655684 (E_RNA) where: Base-Base interactions energy: -267.399 where: short stacking energy: -119.062 Base-Backbone interact. energy: -0.000 local terms energy: -125.257139 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -20.763 flat angles C4'-P-C4' energy: -23.630 flat angles P-C4'-P energy: -18.456 tors. eta vs tors. theta energy: -37.714 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -377.357103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.357103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.737419 (E_RNA) where: Base-Base interactions energy: -261.435 where: short stacking energy: -113.488 Base-Backbone interact. energy: -0.040 local terms energy: -116.262799 where: bonds (distance) C4'-P energy: -22.386 bonds (distance) P-C4' energy: -20.672 flat angles C4'-P-C4' energy: -23.896 flat angles P-C4'-P energy: -15.078 tors. eta vs tors. theta energy: -34.230 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -357.319957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.319957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.394701 (E_RNA) where: Base-Base interactions energy: -250.948 where: short stacking energy: -112.998 Base-Backbone interact. energy: -0.272 local terms energy: -106.174528 where: bonds (distance) C4'-P energy: -15.933 bonds (distance) P-C4' energy: -18.405 flat angles C4'-P-C4' energy: -23.325 flat angles P-C4'-P energy: -15.857 tors. eta vs tors. theta energy: -32.655 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: 5 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -374.351187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.351187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.692352 (E_RNA) where: Base-Base interactions energy: -262.633 where: short stacking energy: -102.738 Base-Backbone interact. energy: -0.467 local terms energy: -111.592007 where: bonds (distance) C4'-P energy: -19.988 bonds (distance) P-C4' energy: -23.185 flat angles C4'-P-C4' energy: -26.412 flat angles P-C4'-P energy: -16.619 tors. eta vs tors. theta energy: -25.388 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -339.477134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.477134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.665569 (E_RNA) where: Base-Base interactions energy: -235.209 where: short stacking energy: -106.554 Base-Backbone interact. energy: -0.005 local terms energy: -105.451493 where: bonds (distance) C4'-P energy: -23.152 bonds (distance) P-C4' energy: -20.565 flat angles C4'-P-C4' energy: -18.219 flat angles P-C4'-P energy: -13.572 tors. eta vs tors. theta energy: -29.944 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -331.239528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.239528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.761374 (E_RNA) where: Base-Base interactions energy: -227.794 where: short stacking energy: -98.088 Base-Backbone interact. energy: 2.194 local terms energy: -106.161857 where: bonds (distance) C4'-P energy: -21.719 bonds (distance) P-C4' energy: -23.198 flat angles C4'-P-C4' energy: -21.757 flat angles P-C4'-P energy: -15.228 tors. eta vs tors. theta energy: -24.260 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: 1, replica: 6 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -419.704156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.704156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.847448 (E_RNA) where: Base-Base interactions energy: -288.573 where: short stacking energy: -131.583 Base-Backbone interact. energy: -0.005 local terms energy: -131.269311 where: bonds (distance) C4'-P energy: -17.398 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -40.486 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: 1 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -416.439131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.439131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.783686 (E_RNA) where: Base-Base interactions energy: -282.115 where: short stacking energy: -123.730 Base-Backbone interact. energy: -1.284 local terms energy: -133.384639 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -20.536 flat angles C4'-P-C4' energy: -29.371 flat angles P-C4'-P energy: -18.790 tors. eta vs tors. theta energy: -40.522 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -399.072577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.072577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.143698 (E_RNA) where: Base-Base interactions energy: -268.939 where: short stacking energy: -123.287 Base-Backbone interact. energy: -3.102 local terms energy: -127.102643 where: bonds (distance) C4'-P energy: -20.345 bonds (distance) P-C4' energy: -25.143 flat angles C4'-P-C4' energy: -26.023 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -35.005 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: 10 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -397.397033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.397033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.880905 (E_RNA) where: Base-Base interactions energy: -279.687 where: short stacking energy: -122.491 Base-Backbone interact. energy: -0.360 local terms energy: -117.833790 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -21.025 flat angles C4'-P-C4' energy: -24.572 flat angles P-C4'-P energy: -13.993 tors. eta vs tors. theta energy: -34.874 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -387.886783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.886783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.332070 (E_RNA) where: Base-Base interactions energy: -264.991 where: short stacking energy: -131.057 Base-Backbone interact. energy: -0.645 local terms energy: -122.695855 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -20.631 flat angles C4'-P-C4' energy: -24.901 flat angles P-C4'-P energy: -18.089 tors. eta vs tors. theta energy: -38.333 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -365.148549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.148549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.199505 (E_RNA) where: Base-Base interactions energy: -253.557 where: short stacking energy: -111.753 Base-Backbone interact. energy: -0.359 local terms energy: -111.282943 where: bonds (distance) C4'-P energy: -20.273 bonds (distance) P-C4' energy: -15.682 flat angles C4'-P-C4' energy: -22.412 flat angles P-C4'-P energy: -17.571 tors. eta vs tors. theta energy: -35.345 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: 5 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -379.543249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.543249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.689904 (E_RNA) where: Base-Base interactions energy: -258.253 where: short stacking energy: -120.011 Base-Backbone interact. energy: -0.005 local terms energy: -121.432042 where: bonds (distance) C4'-P energy: -17.715 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -25.625 flat angles P-C4'-P energy: -14.050 tors. eta vs tors. theta energy: -38.997 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: 7 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -337.813339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.813339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.198470 (E_RNA) where: Base-Base interactions energy: -238.379 where: short stacking energy: -112.076 Base-Backbone interact. energy: -0.174 local terms energy: -99.645497 where: bonds (distance) C4'-P energy: -16.359 bonds (distance) P-C4' energy: -15.373 flat angles C4'-P-C4' energy: -24.335 flat angles P-C4'-P energy: -11.400 tors. eta vs tors. theta energy: -32.178 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: 3 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -327.939932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.939932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.194781 (E_RNA) where: Base-Base interactions energy: -226.183 where: short stacking energy: -99.116 Base-Backbone interact. energy: -0.146 local terms energy: -102.865745 where: bonds (distance) C4'-P energy: -20.478 bonds (distance) P-C4' energy: -11.955 flat angles C4'-P-C4' energy: -23.685 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -28.215 Dist. restrs. and SS energy: 1.255 (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: 4 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -325.587091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.587091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.921650 (E_RNA) where: Base-Base interactions energy: -228.088 where: short stacking energy: -91.290 Base-Backbone interact. energy: -0.080 local terms energy: -97.754289 where: bonds (distance) C4'-P energy: -17.075 bonds (distance) P-C4' energy: -13.399 flat angles C4'-P-C4' energy: -22.860 flat angles P-C4'-P energy: -14.723 tors. eta vs tors. theta energy: -29.697 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: 1, replica: 6 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -416.454961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.454961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.060115 (E_RNA) where: Base-Base interactions energy: -284.730 where: short stacking energy: -128.696 Base-Backbone interact. energy: -0.908 local terms energy: -131.421685 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -16.966 tors. eta vs tors. theta energy: -35.457 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -422.501724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.501724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.763878 (E_RNA) where: Base-Base interactions energy: -288.920 where: short stacking energy: -125.513 Base-Backbone interact. energy: -1.127 local terms energy: -132.716072 where: bonds (distance) C4'-P energy: -19.827 bonds (distance) P-C4' energy: -26.258 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -39.291 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: 9 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -411.369536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.369536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.805796 (E_RNA) where: Base-Base interactions energy: -282.400 where: short stacking energy: -127.739 Base-Backbone interact. energy: -0.283 local terms energy: -129.123746 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -21.601 flat angles C4'-P-C4' energy: -25.222 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -40.504 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -398.894762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.894762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.493952 (E_RNA) where: Base-Base interactions energy: -277.346 where: short stacking energy: -121.299 Base-Backbone interact. energy: -0.423 local terms energy: -121.724814 where: bonds (distance) C4'-P energy: -12.373 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -28.254 flat angles P-C4'-P energy: -19.913 tors. eta vs tors. theta energy: -36.553 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -392.695777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.695777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.724417 (E_RNA) where: Base-Base interactions energy: -274.214 where: short stacking energy: -113.430 Base-Backbone interact. energy: -1.361 local terms energy: -117.149960 where: bonds (distance) C4'-P energy: -22.336 bonds (distance) P-C4' energy: -17.476 flat angles C4'-P-C4' energy: -24.451 flat angles P-C4'-P energy: -16.244 tors. eta vs tors. theta energy: -36.642 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: 377 Temperature: 1.150000 Total energy: -370.502272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.502272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.992886 (E_RNA) where: Base-Base interactions energy: -256.320 where: short stacking energy: -116.714 Base-Backbone interact. energy: -0.033 local terms energy: -114.639996 where: bonds (distance) C4'-P energy: -20.594 bonds (distance) P-C4' energy: -19.530 flat angles C4'-P-C4' energy: -21.782 flat angles P-C4'-P energy: -14.096 tors. eta vs tors. theta energy: -38.639 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -346.505101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.505101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.733042 (E_RNA) where: Base-Base interactions energy: -235.597 where: short stacking energy: -108.741 Base-Backbone interact. energy: -0.009 local terms energy: -111.126609 where: bonds (distance) C4'-P energy: -20.842 bonds (distance) P-C4' energy: -23.089 flat angles C4'-P-C4' energy: -21.453 flat angles P-C4'-P energy: -16.817 tors. eta vs tors. theta energy: -28.925 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -340.515584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.515584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.632078 (E_RNA) where: Base-Base interactions energy: -237.948 where: short stacking energy: -91.375 Base-Backbone interact. energy: -0.483 local terms energy: -102.200683 where: bonds (distance) C4'-P energy: -15.755 bonds (distance) P-C4' energy: -22.675 flat angles C4'-P-C4' energy: -20.372 flat angles P-C4'-P energy: -15.819 tors. eta vs tors. theta energy: -27.580 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -329.706974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.706974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.826448 (E_RNA) where: Base-Base interactions energy: -224.628 where: short stacking energy: -96.399 Base-Backbone interact. energy: -0.445 local terms energy: -104.753031 where: bonds (distance) C4'-P energy: -22.759 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -24.639 flat angles P-C4'-P energy: -16.391 tors. eta vs tors. theta energy: -15.428 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -352.908868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.908868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.937890 (E_RNA) where: Base-Base interactions energy: -246.017 where: short stacking energy: -98.379 Base-Backbone interact. energy: -0.253 local terms energy: -106.668152 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -16.723 flat angles C4'-P-C4' energy: -22.509 flat angles P-C4'-P energy: -15.089 tors. eta vs tors. theta energy: -29.429 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: 1, replica: 1 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -420.540822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.540822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.722416 (E_RNA) where: Base-Base interactions energy: -289.803 where: short stacking energy: -130.625 Base-Backbone interact. energy: -0.042 local terms energy: -130.876816 where: bonds (distance) C4'-P energy: -16.960 bonds (distance) P-C4' energy: -24.457 flat angles C4'-P-C4' energy: -26.448 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: -41.362 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -410.627480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.627480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.688328 (E_RNA) where: Base-Base interactions energy: -280.763 where: short stacking energy: -124.704 Base-Backbone interact. energy: -0.357 local terms energy: -129.568393 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -28.037 flat angles C4'-P-C4' energy: -26.122 flat angles P-C4'-P energy: -16.377 tors. eta vs tors. theta energy: -35.933 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: 2 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -404.333414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.333414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.616029 (E_RNA) where: Base-Base interactions energy: -276.375 where: short stacking energy: -121.049 Base-Backbone interact. energy: 1.003 local terms energy: -129.243914 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -26.670 flat angles P-C4'-P energy: -15.525 tors. eta vs tors. theta energy: -37.770 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: 9 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -407.876668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.876668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.091897 (E_RNA) where: Base-Base interactions energy: -280.666 where: short stacking energy: -125.119 Base-Backbone interact. energy: -0.043 local terms energy: -127.382301 where: bonds (distance) C4'-P energy: -20.581 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -25.923 flat angles P-C4'-P energy: -15.124 tors. eta vs tors. theta energy: -37.848 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: 10 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -392.805095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.805095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.383508 (E_RNA) where: Base-Base interactions energy: -270.262 where: short stacking energy: -117.811 Base-Backbone interact. energy: -0.626 local terms energy: -122.495495 where: bonds (distance) C4'-P energy: -20.010 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -23.100 flat angles P-C4'-P energy: -14.852 tors. eta vs tors. theta energy: -38.747 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: 6, replica: 5 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -373.197973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.197973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.266072 (E_RNA) where: Base-Base interactions energy: -258.513 where: short stacking energy: -106.700 Base-Backbone interact. energy: -0.009 local terms energy: -114.743542 where: bonds (distance) C4'-P energy: -17.710 bonds (distance) P-C4' energy: -20.157 flat angles C4'-P-C4' energy: -25.568 flat angles P-C4'-P energy: -16.832 tors. eta vs tors. theta energy: -34.477 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: 7 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -343.493728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.493728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.687306 (E_RNA) where: Base-Base interactions energy: -229.556 where: short stacking energy: -100.870 Base-Backbone interact. energy: -0.921 local terms energy: -113.210801 where: bonds (distance) C4'-P energy: -20.982 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -24.020 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -26.061 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: 8 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -348.336015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.336015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.720424 (E_RNA) where: Base-Base interactions energy: -239.810 where: short stacking energy: -103.191 Base-Backbone interact. energy: 0.269 local terms energy: -109.179284 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -19.803 flat angles C4'-P-C4' energy: -18.693 flat angles P-C4'-P energy: -17.049 tors. eta vs tors. theta energy: -28.042 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: 4 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -351.079781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.079781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.251822 (E_RNA) where: Base-Base interactions energy: -240.513 where: short stacking energy: -112.192 Base-Backbone interact. energy: -0.917 local terms energy: -109.821774 where: bonds (distance) C4'-P energy: -24.072 bonds (distance) P-C4' energy: -17.289 flat angles C4'-P-C4' energy: -19.589 flat angles P-C4'-P energy: -12.254 tors. eta vs tors. theta energy: -36.617 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: 10, replica: 3 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -336.546539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.546539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.686031 (E_RNA) where: Base-Base interactions energy: -224.329 where: short stacking energy: -91.722 Base-Backbone interact. energy: -0.522 local terms energy: -111.835429 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -22.727 flat angles C4'-P-C4' energy: -22.878 flat angles P-C4'-P energy: -18.860 tors. eta vs tors. theta energy: -25.768 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: 1 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -416.638337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.638337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.713049 (E_RNA) where: Base-Base interactions energy: -283.397 where: short stacking energy: -129.638 Base-Backbone interact. energy: -0.699 local terms energy: -132.617424 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -22.816 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -37.990 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: 6 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -402.879300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.879300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.078798 (E_RNA) where: Base-Base interactions energy: -278.167 where: short stacking energy: -115.449 Base-Backbone interact. energy: -0.569 local terms energy: -124.343216 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -25.690 flat angles C4'-P-C4' energy: -25.834 flat angles P-C4'-P energy: -18.203 tors. eta vs tors. theta energy: -31.963 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -409.844666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.844666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.937986 (E_RNA) where: Base-Base interactions energy: -280.445 where: short stacking energy: -126.105 Base-Backbone interact. energy: -0.050 local terms energy: -129.443657 where: bonds (distance) C4'-P energy: -23.955 bonds (distance) P-C4' energy: -23.101 flat angles C4'-P-C4' energy: -26.618 flat angles P-C4'-P energy: -19.430 tors. eta vs tors. theta energy: -36.341 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: 9 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -386.746017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.746017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.093255 (E_RNA) where: Base-Base interactions energy: -263.401 where: short stacking energy: -126.424 Base-Backbone interact. energy: -0.893 local terms energy: -122.799016 where: bonds (distance) C4'-P energy: -22.050 bonds (distance) P-C4' energy: -24.080 flat angles C4'-P-C4' energy: -23.603 flat angles P-C4'-P energy: -15.978 tors. eta vs tors. theta energy: -37.089 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: 5, replica: 10 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -392.011363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.011363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.096645 (E_RNA) where: Base-Base interactions energy: -265.474 where: short stacking energy: -117.100 Base-Backbone interact. energy: -0.786 local terms energy: -125.836635 where: bonds (distance) C4'-P energy: -19.342 bonds (distance) P-C4' energy: -27.529 flat angles C4'-P-C4' energy: -23.584 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -37.102 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: 6, replica: 5 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -370.751690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.751690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.054722 (E_RNA) where: Base-Base interactions energy: -257.440 where: short stacking energy: -111.704 Base-Backbone interact. energy: -0.314 local terms energy: -113.301319 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -15.982 flat angles C4'-P-C4' energy: -26.359 flat angles P-C4'-P energy: -15.287 tors. eta vs tors. theta energy: -34.013 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -359.098172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.098172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.367531 (E_RNA) where: Base-Base interactions energy: -250.585 where: short stacking energy: -110.327 Base-Backbone interact. energy: -1.185 local terms energy: -107.597890 where: bonds (distance) C4'-P energy: -20.886 bonds (distance) P-C4' energy: -16.748 flat angles C4'-P-C4' energy: -25.666 flat angles P-C4'-P energy: -11.266 tors. eta vs tors. theta energy: -33.031 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -369.328848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.328848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.524054 (E_RNA) where: Base-Base interactions energy: -249.688 where: short stacking energy: -110.372 Base-Backbone interact. energy: 0.543 local terms energy: -120.379250 where: bonds (distance) C4'-P energy: -19.727 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -16.264 tors. eta vs tors. theta energy: -32.816 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: 4 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -344.148452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.148452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.630613 (E_RNA) where: Base-Base interactions energy: -239.999 where: short stacking energy: -105.055 Base-Backbone interact. energy: -0.458 local terms energy: -104.172949 where: bonds (distance) C4'-P energy: -14.585 bonds (distance) P-C4' energy: -22.844 flat angles C4'-P-C4' energy: -23.235 flat angles P-C4'-P energy: -11.339 tors. eta vs tors. theta energy: -32.170 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: 3 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -330.460920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.460920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.035429 (E_RNA) where: Base-Base interactions energy: -233.194 where: short stacking energy: -97.084 Base-Backbone interact. energy: -0.069 local terms energy: -97.772200 where: bonds (distance) C4'-P energy: -16.807 bonds (distance) P-C4' energy: -19.323 flat angles C4'-P-C4' energy: -20.670 flat angles P-C4'-P energy: -16.425 tors. eta vs tors. theta energy: -24.547 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: 1 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -414.263104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.263104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.642275 (E_RNA) where: Base-Base interactions energy: -277.612 where: short stacking energy: -124.406 Base-Backbone interact. energy: 0.305 local terms energy: -137.335739 where: bonds (distance) C4'-P energy: -23.882 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -26.834 flat angles P-C4'-P energy: -21.883 tors. eta vs tors. theta energy: -38.437 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -404.308994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.308994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.755453 (E_RNA) where: Base-Base interactions energy: -271.928 where: short stacking energy: -122.761 Base-Backbone interact. energy: -0.010 local terms energy: -132.817185 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -29.190 flat angles P-C4'-P energy: -16.694 tors. eta vs tors. theta energy: -38.383 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -405.484543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.484543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.756715 (E_RNA) where: Base-Base interactions energy: -277.052 where: short stacking energy: -123.730 Base-Backbone interact. energy: -0.022 local terms energy: -128.682680 where: bonds (distance) C4'-P energy: -20.999 bonds (distance) P-C4' energy: -24.218 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -16.763 tors. eta vs tors. theta energy: -38.056 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -402.257402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.257402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.419461 (E_RNA) where: Base-Base interactions energy: -271.473 where: short stacking energy: -129.077 Base-Backbone interact. energy: -0.412 local terms energy: -130.534730 where: bonds (distance) C4'-P energy: -24.427 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -25.753 flat angles P-C4'-P energy: -17.028 tors. eta vs tors. theta energy: -38.165 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: 10 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -380.006386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.006386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.181702 (E_RNA) where: Base-Base interactions energy: -267.160 where: short stacking energy: -117.008 Base-Backbone interact. energy: -0.379 local terms energy: -112.642768 where: bonds (distance) C4'-P energy: -21.265 bonds (distance) P-C4' energy: -22.203 flat angles C4'-P-C4' energy: -23.509 flat angles P-C4'-P energy: -15.209 tors. eta vs tors. theta energy: -30.457 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: 5 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -381.333759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.333759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.537014 (E_RNA) where: Base-Base interactions energy: -257.832 where: short stacking energy: -119.019 Base-Backbone interact. energy: -0.003 local terms energy: -123.702166 where: bonds (distance) C4'-P energy: -16.676 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -15.764 tors. eta vs tors. theta energy: -38.890 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -359.137128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.137128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.403041 (E_RNA) where: Base-Base interactions energy: -246.766 where: short stacking energy: -112.950 Base-Backbone interact. energy: -0.330 local terms energy: -112.307425 where: bonds (distance) C4'-P energy: -21.170 bonds (distance) P-C4' energy: -21.189 flat angles C4'-P-C4' energy: -25.197 flat angles P-C4'-P energy: -16.607 tors. eta vs tors. theta energy: -28.144 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -368.301475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.301475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.474251 (E_RNA) where: Base-Base interactions energy: -253.828 where: short stacking energy: -105.985 Base-Backbone interact. energy: -0.633 local terms energy: -114.012565 where: bonds (distance) C4'-P energy: -20.727 bonds (distance) P-C4' energy: -13.695 flat angles C4'-P-C4' energy: -26.320 flat angles P-C4'-P energy: -16.909 tors. eta vs tors. theta energy: -36.362 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: 3 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -340.836638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.836638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.042551 (E_RNA) where: Base-Base interactions energy: -243.212 where: short stacking energy: -106.603 Base-Backbone interact. energy: 1.677 local terms energy: -99.507292 where: bonds (distance) C4'-P energy: -24.788 bonds (distance) P-C4' energy: -17.538 flat angles C4'-P-C4' energy: -14.680 flat angles P-C4'-P energy: -14.712 tors. eta vs tors. theta energy: -27.789 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -319.047644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.047644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.158773 (E_RNA) where: Base-Base interactions energy: -219.864 where: short stacking energy: -87.593 Base-Backbone interact. energy: -0.566 local terms energy: -98.729112 where: bonds (distance) C4'-P energy: -19.652 bonds (distance) P-C4' energy: -18.379 flat angles C4'-P-C4' energy: -22.466 flat angles P-C4'-P energy: -16.110 tors. eta vs tors. theta energy: -22.123 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: 1 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -419.829011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.829011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.245386 (E_RNA) where: Base-Base interactions energy: -281.023 where: short stacking energy: -130.141 Base-Backbone interact. energy: -0.667 local terms energy: -138.555879 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -26.192 flat angles C4'-P-C4' energy: -27.678 flat angles P-C4'-P energy: -19.117 tors. eta vs tors. theta energy: -41.843 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -410.904743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.904743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.191792 (E_RNA) where: Base-Base interactions energy: -285.491 where: short stacking energy: -131.097 Base-Backbone interact. energy: -0.001 local terms energy: -125.699913 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -26.633 flat angles P-C4'-P energy: -14.997 tors. eta vs tors. theta energy: -38.298 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -405.732925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.732925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.797821 (E_RNA) where: Base-Base interactions energy: -274.851 where: short stacking energy: -121.788 Base-Backbone interact. energy: -0.092 local terms energy: -130.854805 where: bonds (distance) C4'-P energy: -25.882 bonds (distance) P-C4' energy: -21.970 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -16.896 tors. eta vs tors. theta energy: -36.316 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: 2 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -381.983946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.983946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.257888 (E_RNA) where: Base-Base interactions energy: -256.254 where: short stacking energy: -125.399 Base-Backbone interact. energy: -0.158 local terms energy: -125.845926 where: bonds (distance) C4'-P energy: -20.998 bonds (distance) P-C4' energy: -23.005 flat angles C4'-P-C4' energy: -27.917 flat angles P-C4'-P energy: -16.770 tors. eta vs tors. theta energy: -37.156 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -380.950665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.950665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.465495 (E_RNA) where: Base-Base interactions energy: -260.292 where: short stacking energy: -117.248 Base-Backbone interact. energy: 0.793 local terms energy: -121.966241 where: bonds (distance) C4'-P energy: -22.817 bonds (distance) P-C4' energy: -22.403 flat angles C4'-P-C4' energy: -26.258 flat angles P-C4'-P energy: -17.808 tors. eta vs tors. theta energy: -32.682 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -374.830241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.830241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.051356 (E_RNA) where: Base-Base interactions energy: -257.275 where: short stacking energy: -116.890 Base-Backbone interact. energy: -0.092 local terms energy: -117.683904 where: bonds (distance) C4'-P energy: -24.076 bonds (distance) P-C4' energy: -21.459 flat angles C4'-P-C4' energy: -23.380 flat angles P-C4'-P energy: -11.733 tors. eta vs tors. theta energy: -37.036 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -360.744288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.744288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.825966 (E_RNA) where: Base-Base interactions energy: -248.097 where: short stacking energy: -106.792 Base-Backbone interact. energy: 0.423 local terms energy: -113.152308 where: bonds (distance) C4'-P energy: -27.990 bonds (distance) P-C4' energy: -21.826 flat angles C4'-P-C4' energy: -25.269 flat angles P-C4'-P energy: -7.685 tors. eta vs tors. theta energy: -30.383 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: 8 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -363.309567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.309567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.995835 (E_RNA) where: Base-Base interactions energy: -244.055 where: short stacking energy: -113.308 Base-Backbone interact. energy: -0.287 local terms energy: -119.653976 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -24.102 flat angles C4'-P-C4' energy: -22.741 flat angles P-C4'-P energy: -16.528 tors. eta vs tors. theta energy: -34.688 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -339.850687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.850687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.971279 (E_RNA) where: Base-Base interactions energy: -236.766 where: short stacking energy: -104.024 Base-Backbone interact. energy: -0.093 local terms energy: -103.112169 where: bonds (distance) C4'-P energy: -20.428 bonds (distance) P-C4' energy: -18.534 flat angles C4'-P-C4' energy: -21.202 flat angles P-C4'-P energy: -14.997 tors. eta vs tors. theta energy: -27.951 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -355.249073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.249073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.462329 (E_RNA) where: Base-Base interactions energy: -247.565 where: short stacking energy: -108.883 Base-Backbone interact. energy: -0.065 local terms energy: -107.832746 where: bonds (distance) C4'-P energy: -22.282 bonds (distance) P-C4' energy: -18.737 flat angles C4'-P-C4' energy: -21.513 flat angles P-C4'-P energy: -15.009 tors. eta vs tors. theta energy: -30.291 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -424.440652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.440652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.603819 (E_RNA) where: Base-Base interactions energy: -295.073 where: short stacking energy: -136.969 Base-Backbone interact. energy: -0.042 local terms energy: -129.488864 where: bonds (distance) C4'-P energy: -22.680 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -24.288 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -37.667 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -399.065684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.065684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.133498 (E_RNA) where: Base-Base interactions energy: -267.122 where: short stacking energy: -123.721 Base-Backbone interact. energy: -0.486 local terms energy: -131.525320 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -27.489 flat angles P-C4'-P energy: -18.759 tors. eta vs tors. theta energy: -37.505 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: 2 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -410.996992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.996992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.096104 (E_RNA) where: Base-Base interactions energy: -271.942 where: short stacking energy: -133.772 Base-Backbone interact. energy: -0.002 local terms energy: -139.152668 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -26.107 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -38.374 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: 6 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -394.543220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.543220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.678257 (E_RNA) where: Base-Base interactions energy: -274.546 where: short stacking energy: -113.433 Base-Backbone interact. energy: -0.359 local terms energy: -119.773434 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -19.540 flat angles C4'-P-C4' energy: -24.806 flat angles P-C4'-P energy: -17.278 tors. eta vs tors. theta energy: -36.664 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -382.633224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.633224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.852689 (E_RNA) where: Base-Base interactions energy: -255.999 where: short stacking energy: -105.349 Base-Backbone interact. energy: -1.155 local terms energy: -125.698180 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -25.951 flat angles P-C4'-P energy: -20.042 tors. eta vs tors. theta energy: -31.267 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: 5 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -365.551840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.551840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.343769 (E_RNA) where: Base-Base interactions energy: -248.510 where: short stacking energy: -109.945 Base-Backbone interact. energy: -0.120 local terms energy: -117.713863 where: bonds (distance) C4'-P energy: -19.073 bonds (distance) P-C4' energy: -25.106 flat angles C4'-P-C4' energy: -19.177 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -34.164 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -357.636985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.636985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.044407 (E_RNA) where: Base-Base interactions energy: -253.173 where: short stacking energy: -114.885 Base-Backbone interact. energy: 0.685 local terms energy: -105.555766 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -14.437 flat angles C4'-P-C4' energy: -25.294 flat angles P-C4'-P energy: -13.873 tors. eta vs tors. theta energy: -25.514 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: 7 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -335.245103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.245103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.308461 (E_RNA) where: Base-Base interactions energy: -229.555 where: short stacking energy: -98.190 Base-Backbone interact. energy: -0.433 local terms energy: -105.320245 where: bonds (distance) C4'-P energy: -22.515 bonds (distance) P-C4' energy: -19.599 flat angles C4'-P-C4' energy: -21.314 flat angles P-C4'-P energy: -17.952 tors. eta vs tors. theta energy: -23.940 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: 9, replica: 4 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -345.611462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.611462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.717072 (E_RNA) where: Base-Base interactions energy: -240.052 where: short stacking energy: -107.845 Base-Backbone interact. energy: -0.144 local terms energy: -105.521050 where: bonds (distance) C4'-P energy: -18.813 bonds (distance) P-C4' energy: -13.425 flat angles C4'-P-C4' energy: -23.968 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -29.053 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -339.735784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.735784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.931397 (E_RNA) where: Base-Base interactions energy: -233.316 where: short stacking energy: -97.673 Base-Backbone interact. energy: -0.469 local terms energy: -106.145754 where: bonds (distance) C4'-P energy: -18.155 bonds (distance) P-C4' energy: -19.407 flat angles C4'-P-C4' energy: -18.537 flat angles P-C4'-P energy: -16.905 tors. eta vs tors. theta energy: -33.142 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: 383 Temperature: 0.900000 Total energy: -417.216658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.216658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.310804 (E_RNA) where: Base-Base interactions energy: -286.339 where: short stacking energy: -123.972 Base-Backbone interact. energy: -0.011 local terms energy: -130.961071 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -24.733 flat angles C4'-P-C4' energy: -26.118 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -36.633 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -407.816872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.816872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.064837 (E_RNA) where: Base-Base interactions energy: -274.184 where: short stacking energy: -130.704 Base-Backbone interact. energy: -0.315 local terms energy: -133.565827 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -22.629 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -17.100 tors. eta vs tors. theta energy: -40.675 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -400.864827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.864827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.958421 (E_RNA) where: Base-Base interactions energy: -275.680 where: short stacking energy: -119.217 Base-Backbone interact. energy: 0.436 local terms energy: -125.714843 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -24.718 flat angles C4'-P-C4' energy: -21.760 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -32.793 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: 6 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -376.872426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.872426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.872426 (E_RNA) where: Base-Base interactions energy: -263.673 where: short stacking energy: -109.099 Base-Backbone interact. energy: 0.171 local terms energy: -113.370398 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -20.944 flat angles C4'-P-C4' energy: -18.835 flat angles P-C4'-P energy: -18.369 tors. eta vs tors. theta energy: -32.692 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: 10 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -380.686449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.686449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.820718 (E_RNA) where: Base-Base interactions energy: -258.254 where: short stacking energy: -120.997 Base-Backbone interact. energy: -0.091 local terms energy: -122.476266 where: bonds (distance) C4'-P energy: -22.634 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -27.451 flat angles P-C4'-P energy: -13.373 tors. eta vs tors. theta energy: -35.545 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: 5 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -366.815944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.815944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.829056 (E_RNA) where: Base-Base interactions energy: -252.947 where: short stacking energy: -108.202 Base-Backbone interact. energy: -0.034 local terms energy: -113.848051 where: bonds (distance) C4'-P energy: -16.095 bonds (distance) P-C4' energy: -26.541 flat angles C4'-P-C4' energy: -23.138 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -27.882 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: 8 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -368.068865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.068865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.715442 (E_RNA) where: Base-Base interactions energy: -250.850 where: short stacking energy: -116.077 Base-Backbone interact. energy: -0.109 local terms energy: -117.756273 where: bonds (distance) C4'-P energy: -26.812 bonds (distance) P-C4' energy: -19.957 flat angles C4'-P-C4' energy: -24.866 flat angles P-C4'-P energy: -16.370 tors. eta vs tors. theta energy: -29.751 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -335.658743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.658743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.932609 (E_RNA) where: Base-Base interactions energy: -233.711 where: short stacking energy: -105.617 Base-Backbone interact. energy: -0.005 local terms energy: -102.216798 where: bonds (distance) C4'-P energy: -15.323 bonds (distance) P-C4' energy: -18.904 flat angles C4'-P-C4' energy: -22.426 flat angles P-C4'-P energy: -13.634 tors. eta vs tors. theta energy: -31.929 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -327.736556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.736556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.960317 (E_RNA) where: Base-Base interactions energy: -251.525 where: short stacking energy: -103.346 Base-Backbone interact. energy: 1.445 local terms energy: -77.880126 where: bonds (distance) C4'-P energy: -8.016 bonds (distance) P-C4' energy: -16.101 flat angles C4'-P-C4' energy: -19.183 flat angles P-C4'-P energy: -10.445 tors. eta vs tors. theta energy: -24.135 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: 383 Temperature: 1.350000 Total energy: -325.665138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.665138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.224715 (E_RNA) where: Base-Base interactions energy: -232.151 where: short stacking energy: -96.146 Base-Backbone interact. energy: -0.969 local terms energy: -93.104639 where: bonds (distance) C4'-P energy: -22.092 bonds (distance) P-C4' energy: -13.715 flat angles C4'-P-C4' energy: -19.114 flat angles P-C4'-P energy: -14.411 tors. eta vs tors. theta energy: -23.773 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: 2 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -422.562102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.562102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.739326 (E_RNA) where: Base-Base interactions energy: -292.825 where: short stacking energy: -124.423 Base-Backbone interact. energy: -0.293 local terms energy: -129.621520 where: bonds (distance) C4'-P energy: -24.034 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -27.232 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -37.512 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: 1 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -411.112312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.112312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.246880 (E_RNA) where: Base-Base interactions energy: -285.485 where: short stacking energy: -126.288 Base-Backbone interact. energy: -0.004 local terms energy: -125.757918 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -21.698 flat angles C4'-P-C4' energy: -25.834 flat angles P-C4'-P energy: -16.239 tors. eta vs tors. theta energy: -36.398 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: 6 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -406.162729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.162729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.255116 (E_RNA) where: Base-Base interactions energy: -278.682 where: short stacking energy: -122.446 Base-Backbone interact. energy: -0.107 local terms energy: -127.466275 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -25.686 flat angles P-C4'-P energy: -14.544 tors. eta vs tors. theta energy: -34.195 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -396.841412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.841412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.133568 (E_RNA) where: Base-Base interactions energy: -267.377 where: short stacking energy: -121.237 Base-Backbone interact. energy: -0.523 local terms energy: -129.233592 where: bonds (distance) C4'-P energy: -20.225 bonds (distance) P-C4' energy: -24.310 flat angles C4'-P-C4' energy: -25.802 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -38.239 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: 384 Temperature: 1.100000 Total energy: -384.302074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.302074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.475171 (E_RNA) where: Base-Base interactions energy: -264.734 where: short stacking energy: -126.013 Base-Backbone interact. energy: -0.327 local terms energy: -119.414787 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -21.479 flat angles C4'-P-C4' energy: -25.951 flat angles P-C4'-P energy: -14.802 tors. eta vs tors. theta energy: -34.691 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: 5 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -373.012485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.012485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.257879 (E_RNA) where: Base-Base interactions energy: -257.775 where: short stacking energy: -122.737 Base-Backbone interact. energy: -0.001 local terms energy: -115.482473 where: bonds (distance) C4'-P energy: -16.176 bonds (distance) P-C4' energy: -20.769 flat angles C4'-P-C4' energy: -22.945 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -35.914 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -378.048219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.048219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.628642 (E_RNA) where: Base-Base interactions energy: -256.243 where: short stacking energy: -128.518 Base-Backbone interact. energy: -0.129 local terms energy: -122.256417 where: bonds (distance) C4'-P energy: -19.715 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -24.015 flat angles P-C4'-P energy: -12.882 tors. eta vs tors. theta energy: -40.415 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -343.543914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.543914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.329701 (E_RNA) where: Base-Base interactions energy: -231.182 where: short stacking energy: -102.864 Base-Backbone interact. energy: -0.105 local terms energy: -113.042359 where: bonds (distance) C4'-P energy: -19.761 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -21.996 flat angles P-C4'-P energy: -16.589 tors. eta vs tors. theta energy: -28.030 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -342.982304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.982304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.124333 (E_RNA) where: Base-Base interactions energy: -228.473 where: short stacking energy: -90.423 Base-Backbone interact. energy: -0.096 local terms energy: -114.554503 where: bonds (distance) C4'-P energy: -18.687 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -20.078 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -30.197 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: 3 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -331.660031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.660031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.818916 (E_RNA) where: Base-Base interactions energy: -227.706 where: short stacking energy: -98.185 Base-Backbone interact. energy: -0.105 local terms energy: -104.007810 where: bonds (distance) C4'-P energy: -19.145 bonds (distance) P-C4' energy: -21.624 flat angles C4'-P-C4' energy: -22.041 flat angles P-C4'-P energy: -14.669 tors. eta vs tors. theta energy: -26.529 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: 2 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -416.431027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.431027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.706650 (E_RNA) where: Base-Base interactions energy: -276.782 where: short stacking energy: -120.893 Base-Backbone interact. energy: -0.168 local terms energy: -139.756901 where: bonds (distance) C4'-P energy: -25.881 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -28.281 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -37.590 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: 6 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -414.118571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.118571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.215020 (E_RNA) where: Base-Base interactions energy: -276.625 where: short stacking energy: -126.253 Base-Backbone interact. energy: -0.001 local terms energy: -137.588840 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -23.026 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -19.357 tors. eta vs tors. theta energy: -41.384 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: 1 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -397.120836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.120836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.524334 (E_RNA) where: Base-Base interactions energy: -270.943 where: short stacking energy: -125.051 Base-Backbone interact. energy: 0.699 local terms energy: -127.280701 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -21.537 flat angles C4'-P-C4' energy: -23.317 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -39.137 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: 10 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -375.822955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.822955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.137854 (E_RNA) where: Base-Base interactions energy: -263.028 where: short stacking energy: -115.925 Base-Backbone interact. energy: -0.719 local terms energy: -112.390816 where: bonds (distance) C4'-P energy: -15.415 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -20.960 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -34.438 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -392.848415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.848415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.004786 (E_RNA) where: Base-Base interactions energy: -273.956 where: short stacking energy: -127.914 Base-Backbone interact. energy: -0.184 local terms energy: -118.865272 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -21.672 flat angles C4'-P-C4' energy: -23.505 flat angles P-C4'-P energy: -14.512 tors. eta vs tors. theta energy: -36.767 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -362.594309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.594309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.824934 (E_RNA) where: Base-Base interactions energy: -249.644 where: short stacking energy: -97.654 Base-Backbone interact. energy: -0.268 local terms energy: -112.912805 where: bonds (distance) C4'-P energy: -15.889 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -27.348 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -26.765 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -362.316523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.316523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.378452 (E_RNA) where: Base-Base interactions energy: -250.996 where: short stacking energy: -105.775 Base-Backbone interact. energy: -0.015 local terms energy: -111.367596 where: bonds (distance) C4'-P energy: -19.192 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -23.754 flat angles P-C4'-P energy: -13.121 tors. eta vs tors. theta energy: -32.404 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: 7 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -358.073033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.073033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.380833 (E_RNA) where: Base-Base interactions energy: -257.059 where: short stacking energy: -102.235 Base-Backbone interact. energy: 1.416 local terms energy: -102.737574 where: bonds (distance) C4'-P energy: -14.760 bonds (distance) P-C4' energy: -20.706 flat angles C4'-P-C4' energy: -22.545 flat angles P-C4'-P energy: -15.731 tors. eta vs tors. theta energy: -28.996 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -343.496473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.496473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.815470 (E_RNA) where: Base-Base interactions energy: -239.128 where: short stacking energy: -103.345 Base-Backbone interact. energy: -0.077 local terms energy: -104.610608 where: bonds (distance) C4'-P energy: -17.542 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -23.032 flat angles P-C4'-P energy: -18.495 tors. eta vs tors. theta energy: -24.908 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: 10, replica: 3 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -317.861596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.861596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.000972 (E_RNA) where: Base-Base interactions energy: -232.772 where: short stacking energy: -97.952 Base-Backbone interact. energy: -0.124 local terms energy: -85.104550 where: bonds (distance) C4'-P energy: -17.299 bonds (distance) P-C4' energy: -10.759 flat angles C4'-P-C4' energy: -22.202 flat angles P-C4'-P energy: -7.525 tors. eta vs tors. theta energy: -27.320 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: 2 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -417.079345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.079345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.295070 (E_RNA) where: Base-Base interactions energy: -284.450 where: short stacking energy: -131.007 Base-Backbone interact. energy: -0.012 local terms energy: -132.832906 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -26.146 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -37.910 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -407.057644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.057644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.076805 (E_RNA) where: Base-Base interactions energy: -277.649 where: short stacking energy: -128.187 Base-Backbone interact. energy: -0.738 local terms energy: -128.689696 where: bonds (distance) C4'-P energy: -18.503 bonds (distance) P-C4' energy: -22.104 flat angles C4'-P-C4' energy: -27.291 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -37.431 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: 10 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -386.824948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.824948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.217780 (E_RNA) where: Base-Base interactions energy: -259.801 where: short stacking energy: -116.273 Base-Backbone interact. energy: -0.730 local terms energy: -126.686797 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -25.819 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -33.242 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -395.545571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.545571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.896389 (E_RNA) where: Base-Base interactions energy: -268.343 where: short stacking energy: -121.593 Base-Backbone interact. energy: -0.562 local terms energy: -126.991193 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -27.897 flat angles C4'-P-C4' energy: -26.230 flat angles P-C4'-P energy: -15.866 tors. eta vs tors. theta energy: -35.031 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -384.232804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.232804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.541290 (E_RNA) where: Base-Base interactions energy: -258.494 where: short stacking energy: -120.606 Base-Backbone interact. energy: -0.094 local terms energy: -125.953478 where: bonds (distance) C4'-P energy: -19.487 bonds (distance) P-C4' energy: -22.544 flat angles C4'-P-C4' energy: -30.161 flat angles P-C4'-P energy: -15.266 tors. eta vs tors. theta energy: -38.496 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: 8 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -374.597128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.597128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.740979 (E_RNA) where: Base-Base interactions energy: -260.571 where: short stacking energy: -126.836 Base-Backbone interact. energy: -0.307 local terms energy: -113.862716 where: bonds (distance) C4'-P energy: -19.518 bonds (distance) P-C4' energy: -21.523 flat angles C4'-P-C4' energy: -24.791 flat angles P-C4'-P energy: -15.347 tors. eta vs tors. theta energy: -32.683 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: 386 Temperature: 1.200000 Total energy: -361.499193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.499193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.913697 (E_RNA) where: Base-Base interactions energy: -251.443 where: short stacking energy: -120.505 Base-Backbone interact. energy: 0.868 local terms energy: -111.338513 where: bonds (distance) C4'-P energy: -15.323 bonds (distance) P-C4' energy: -25.876 flat angles C4'-P-C4' energy: -22.078 flat angles P-C4'-P energy: -16.756 tors. eta vs tors. theta energy: -31.305 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -365.982118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.982118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.117222 (E_RNA) where: Base-Base interactions energy: -255.293 where: short stacking energy: -112.502 Base-Backbone interact. energy: -0.946 local terms energy: -109.878245 where: bonds (distance) C4'-P energy: -17.214 bonds (distance) P-C4' energy: -18.071 flat angles C4'-P-C4' energy: -26.304 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -26.628 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: 4 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -356.827941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.827941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.262011 (E_RNA) where: Base-Base interactions energy: -234.699 where: short stacking energy: -94.735 Base-Backbone interact. energy: -0.217 local terms energy: -122.346220 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -24.018 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -26.514 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: 3 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -331.603120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.603120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.979614 (E_RNA) where: Base-Base interactions energy: -216.570 where: short stacking energy: -98.802 Base-Backbone interact. energy: -0.741 local terms energy: -114.668560 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -19.278 flat angles C4'-P-C4' energy: -17.754 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -32.632 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: 2 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -425.958615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.958615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.266980 (E_RNA) where: Base-Base interactions energy: -282.430 where: short stacking energy: -127.067 Base-Backbone interact. energy: -0.676 local terms energy: -143.161142 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -41.149 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -403.171699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.171699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.230080 (E_RNA) where: Base-Base interactions energy: -270.535 where: short stacking energy: -128.975 Base-Backbone interact. energy: -0.559 local terms energy: -132.136533 where: bonds (distance) C4'-P energy: -21.566 bonds (distance) P-C4' energy: -24.826 flat angles C4'-P-C4' energy: -26.027 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -37.076 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: 6 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -406.690338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.690338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.728724 (E_RNA) where: Base-Base interactions energy: -276.769 where: short stacking energy: -118.238 Base-Backbone interact. energy: -0.051 local terms energy: -129.908307 where: bonds (distance) C4'-P energy: -20.828 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -28.299 flat angles P-C4'-P energy: -19.009 tors. eta vs tors. theta energy: -35.503 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: 1 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -389.794612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.794612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.550752 (E_RNA) where: Base-Base interactions energy: -261.147 where: short stacking energy: -127.134 Base-Backbone interact. energy: -0.609 local terms energy: -128.794156 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -24.086 flat angles C4'-P-C4' energy: -24.849 flat angles P-C4'-P energy: -14.502 tors. eta vs tors. theta energy: -39.652 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: 5, replica: 9 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -373.306476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.306476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.373179 (E_RNA) where: Base-Base interactions energy: -253.488 where: short stacking energy: -116.882 Base-Backbone interact. energy: -0.655 local terms energy: -119.229485 where: bonds (distance) C4'-P energy: -18.201 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -22.199 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -34.890 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: 7 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -368.623416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.623416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.911838 (E_RNA) where: Base-Base interactions energy: -267.012 where: short stacking energy: -118.624 Base-Backbone interact. energy: 1.192 local terms energy: -103.092456 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -21.710 flat angles C4'-P-C4' energy: -22.050 flat angles P-C4'-P energy: -7.622 tors. eta vs tors. theta energy: -26.911 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -360.816318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.816318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.429767 (E_RNA) where: Base-Base interactions energy: -238.547 where: short stacking energy: -109.187 Base-Backbone interact. energy: -0.538 local terms energy: -122.345264 where: bonds (distance) C4'-P energy: -21.214 bonds (distance) P-C4' energy: -23.452 flat angles C4'-P-C4' energy: -24.927 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -34.907 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -342.166141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.166141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.293729 (E_RNA) where: Base-Base interactions energy: -238.834 where: short stacking energy: -105.209 Base-Backbone interact. energy: -0.144 local terms energy: -103.315805 where: bonds (distance) C4'-P energy: -22.630 bonds (distance) P-C4' energy: -19.031 flat angles C4'-P-C4' energy: -21.008 flat angles P-C4'-P energy: -14.984 tors. eta vs tors. theta energy: -25.663 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -325.491764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.491764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.798817 (E_RNA) where: Base-Base interactions energy: -223.139 where: short stacking energy: -95.937 Base-Backbone interact. energy: 0.039 local terms energy: -102.699140 where: bonds (distance) C4'-P energy: -20.291 bonds (distance) P-C4' energy: -15.496 flat angles C4'-P-C4' energy: -22.875 flat angles P-C4'-P energy: -18.930 tors. eta vs tors. theta energy: -25.108 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -331.536425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.536425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.659373 (E_RNA) where: Base-Base interactions energy: -223.865 where: short stacking energy: -98.048 Base-Backbone interact. energy: -0.090 local terms energy: -107.704724 where: bonds (distance) C4'-P energy: -21.007 bonds (distance) P-C4' energy: -23.304 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -12.900 tors. eta vs tors. theta energy: -21.970 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: 2 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -416.716845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.716845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.074548 (E_RNA) where: Base-Base interactions energy: -285.221 where: short stacking energy: -127.217 Base-Backbone interact. energy: -0.416 local terms energy: -131.437293 where: bonds (distance) C4'-P energy: -22.216 bonds (distance) P-C4' energy: -21.898 flat angles C4'-P-C4' energy: -27.296 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -37.586 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -406.074263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.074263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.137178 (E_RNA) where: Base-Base interactions energy: -273.751 where: short stacking energy: -130.640 Base-Backbone interact. energy: -0.025 local terms energy: -132.362004 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -26.545 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -37.626 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -416.284013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.284013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.471489 (E_RNA) where: Base-Base interactions energy: -284.155 where: short stacking energy: -125.476 Base-Backbone interact. energy: -0.577 local terms energy: -131.739326 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -26.246 flat angles P-C4'-P energy: -18.676 tors. eta vs tors. theta energy: -36.624 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: 6 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -389.319111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.319111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.411958 (E_RNA) where: Base-Base interactions energy: -275.038 where: short stacking energy: -119.149 Base-Backbone interact. energy: -0.057 local terms energy: -114.317512 where: bonds (distance) C4'-P energy: -16.831 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -21.389 flat angles P-C4'-P energy: -16.682 tors. eta vs tors. theta energy: -36.793 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: 9 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -378.010893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.010893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.184057 (E_RNA) where: Base-Base interactions energy: -259.102 where: short stacking energy: -114.296 Base-Backbone interact. energy: -0.192 local terms energy: -118.890261 where: bonds (distance) C4'-P energy: -23.330 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -22.757 flat angles P-C4'-P energy: -16.052 tors. eta vs tors. theta energy: -32.028 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: 7 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -379.200666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.200666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.350354 (E_RNA) where: Base-Base interactions energy: -254.588 where: short stacking energy: -109.563 Base-Backbone interact. energy: -0.002 local terms energy: -124.760328 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -24.457 flat angles C4'-P-C4' energy: -27.096 flat angles P-C4'-P energy: -16.766 tors. eta vs tors. theta energy: -34.756 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: 5 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -342.537148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.537148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.868910 (E_RNA) where: Base-Base interactions energy: -230.549 where: short stacking energy: -101.911 Base-Backbone interact. energy: -0.978 local terms energy: -111.341722 where: bonds (distance) C4'-P energy: -23.408 bonds (distance) P-C4' energy: -21.859 flat angles C4'-P-C4' energy: -23.242 flat angles P-C4'-P energy: -14.340 tors. eta vs tors. theta energy: -28.493 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -362.693731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.693731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.187770 (E_RNA) where: Base-Base interactions energy: -240.082 where: short stacking energy: -104.268 Base-Backbone interact. energy: -0.015 local terms energy: -123.090287 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -25.684 flat angles P-C4'-P energy: -17.609 tors. eta vs tors. theta energy: -34.160 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -325.445009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.445009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.465997 (E_RNA) where: Base-Base interactions energy: -229.058 where: short stacking energy: -97.181 Base-Backbone interact. energy: -0.009 local terms energy: -96.398479 where: bonds (distance) C4'-P energy: -17.757 bonds (distance) P-C4' energy: -14.546 flat angles C4'-P-C4' energy: -22.306 flat angles P-C4'-P energy: -13.988 tors. eta vs tors. theta energy: -27.802 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: 4 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -318.180105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.180105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.541030 (E_RNA) where: Base-Base interactions energy: -227.667 where: short stacking energy: -94.960 Base-Backbone interact. energy: -0.280 local terms energy: -90.594654 where: bonds (distance) C4'-P energy: -19.223 bonds (distance) P-C4' energy: -14.757 flat angles C4'-P-C4' energy: -19.823 flat angles P-C4'-P energy: -6.948 tors. eta vs tors. theta energy: -29.844 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: 1, replica: 2 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -427.105493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.105493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.209550 (E_RNA) where: Base-Base interactions energy: -285.823 where: short stacking energy: -127.171 Base-Backbone interact. energy: -0.016 local terms energy: -141.371229 where: bonds (distance) C4'-P energy: -24.849 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -36.737 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: 10 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -403.400470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.400470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.474932 (E_RNA) where: Base-Base interactions energy: -267.206 where: short stacking energy: -120.057 Base-Backbone interact. energy: -0.805 local terms energy: -135.464083 where: bonds (distance) C4'-P energy: -19.939 bonds (distance) P-C4' energy: -28.203 flat angles C4'-P-C4' energy: -29.326 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: -39.304 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: 1 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -402.234483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.234483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.559848 (E_RNA) where: Base-Base interactions energy: -266.739 where: short stacking energy: -128.059 Base-Backbone interact. energy: -0.057 local terms energy: -135.764053 where: bonds (distance) C4'-P energy: -27.387 bonds (distance) P-C4' energy: -23.559 flat angles C4'-P-C4' energy: -25.588 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: -40.554 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -384.155188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.155188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.566863 (E_RNA) where: Base-Base interactions energy: -261.490 where: short stacking energy: -123.006 Base-Backbone interact. energy: -0.949 local terms energy: -122.127478 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -19.142 flat angles C4'-P-C4' energy: -26.755 flat angles P-C4'-P energy: -18.909 tors. eta vs tors. theta energy: -30.218 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -383.926914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.926914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.307731 (E_RNA) where: Base-Base interactions energy: -270.069 where: short stacking energy: -122.703 Base-Backbone interact. energy: -0.023 local terms energy: -114.215365 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -19.624 flat angles C4'-P-C4' energy: -22.762 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -31.075 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: 7 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -391.160589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.160589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.279884 (E_RNA) where: Base-Base interactions energy: -272.917 where: short stacking energy: -129.659 Base-Backbone interact. energy: -0.182 local terms energy: -118.181206 where: bonds (distance) C4'-P energy: -15.706 bonds (distance) P-C4' energy: -21.784 flat angles C4'-P-C4' energy: -25.790 flat angles P-C4'-P energy: -20.033 tors. eta vs tors. theta energy: -34.868 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: 5 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -359.490228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.490228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.583372 (E_RNA) where: Base-Base interactions energy: -247.940 where: short stacking energy: -107.778 Base-Backbone interact. energy: -0.097 local terms energy: -111.545901 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -21.630 flat angles C4'-P-C4' energy: -25.478 flat angles P-C4'-P energy: -13.866 tors. eta vs tors. theta energy: -30.050 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -363.757672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.757672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.698571 (E_RNA) where: Base-Base interactions energy: -258.574 where: short stacking energy: -113.869 Base-Backbone interact. energy: -0.209 local terms energy: -105.916478 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -18.892 flat angles C4'-P-C4' energy: -18.982 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -30.497 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -301.621799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.621799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.153945 (E_RNA) where: Base-Base interactions energy: -216.295 where: short stacking energy: -84.190 Base-Backbone interact. energy: -0.568 local terms energy: -85.291882 where: bonds (distance) C4'-P energy: -12.902 bonds (distance) P-C4' energy: -10.462 flat angles C4'-P-C4' energy: -24.430 flat angles P-C4'-P energy: -16.860 tors. eta vs tors. theta energy: -20.639 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -340.598872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.598872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.757400 (E_RNA) where: Base-Base interactions energy: -250.821 where: short stacking energy: -108.408 Base-Backbone interact. energy: -0.434 local terms energy: -89.501866 where: bonds (distance) C4'-P energy: -12.804 bonds (distance) P-C4' energy: -10.114 flat angles C4'-P-C4' energy: -22.674 flat angles P-C4'-P energy: -14.633 tors. eta vs tors. theta energy: -29.277 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: 2 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -419.832275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.832275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.911666 (E_RNA) where: Base-Base interactions energy: -283.544 where: short stacking energy: -132.174 Base-Backbone interact. energy: -0.012 local terms energy: -136.355291 where: bonds (distance) C4'-P energy: -21.919 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -40.195 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -404.587369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.587369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.893070 (E_RNA) where: Base-Base interactions energy: -280.856 where: short stacking energy: -121.773 Base-Backbone interact. energy: -0.007 local terms energy: -124.030090 where: bonds (distance) C4'-P energy: -22.386 bonds (distance) P-C4' energy: -21.365 flat angles C4'-P-C4' energy: -25.099 flat angles P-C4'-P energy: -19.282 tors. eta vs tors. theta energy: -35.898 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -399.985003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.985003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.988033 (E_RNA) where: Base-Base interactions energy: -274.599 where: short stacking energy: -126.120 Base-Backbone interact. energy: -0.084 local terms energy: -125.304662 where: bonds (distance) C4'-P energy: -19.132 bonds (distance) P-C4' energy: -19.904 flat angles C4'-P-C4' energy: -24.530 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -40.225 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: 1 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -388.952836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.952836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.300686 (E_RNA) where: Base-Base interactions energy: -275.328 where: short stacking energy: -126.489 Base-Backbone interact. energy: -0.045 local terms energy: -113.927444 where: bonds (distance) C4'-P energy: -15.657 bonds (distance) P-C4' energy: -21.023 flat angles C4'-P-C4' energy: -25.163 flat angles P-C4'-P energy: -16.294 tors. eta vs tors. theta energy: -35.791 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -377.458084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.458084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.827453 (E_RNA) where: Base-Base interactions energy: -258.603 where: short stacking energy: -109.590 Base-Backbone interact. energy: -0.008 local terms energy: -119.216270 where: bonds (distance) C4'-P energy: -21.624 bonds (distance) P-C4' energy: -23.503 flat angles C4'-P-C4' energy: -24.058 flat angles P-C4'-P energy: -15.842 tors. eta vs tors. theta energy: -34.190 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -373.809874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.809874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.008803 (E_RNA) where: Base-Base interactions energy: -263.642 where: short stacking energy: -117.969 Base-Backbone interact. energy: -0.011 local terms energy: -110.356300 where: bonds (distance) C4'-P energy: -17.703 bonds (distance) P-C4' energy: -22.504 flat angles C4'-P-C4' energy: -22.326 flat angles P-C4'-P energy: -14.987 tors. eta vs tors. theta energy: -32.835 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -350.889785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.889785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.383817 (E_RNA) where: Base-Base interactions energy: -243.620 where: short stacking energy: -103.230 Base-Backbone interact. energy: -0.783 local terms energy: -106.980928 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -15.482 flat angles C4'-P-C4' energy: -24.550 flat angles P-C4'-P energy: -15.646 tors. eta vs tors. theta energy: -28.560 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -334.913218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.913218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.356599 (E_RNA) where: Base-Base interactions energy: -239.357 where: short stacking energy: -104.513 Base-Backbone interact. energy: -0.437 local terms energy: -95.562110 where: bonds (distance) C4'-P energy: -16.839 bonds (distance) P-C4' energy: -21.699 flat angles C4'-P-C4' energy: -19.802 flat angles P-C4'-P energy: -12.600 tors. eta vs tors. theta energy: -24.623 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: 4 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -337.056236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.056236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.570457 (E_RNA) where: Base-Base interactions energy: -233.487 where: short stacking energy: -100.256 Base-Backbone interact. energy: -0.153 local terms energy: -103.930578 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -21.999 flat angles C4'-P-C4' energy: -16.045 flat angles P-C4'-P energy: -15.353 tors. eta vs tors. theta energy: -26.399 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -317.415066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.415066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.517415 (E_RNA) where: Base-Base interactions energy: -224.356 where: short stacking energy: -93.848 Base-Backbone interact. energy: -0.577 local terms energy: -92.583790 where: bonds (distance) C4'-P energy: -17.217 bonds (distance) P-C4' energy: -22.022 flat angles C4'-P-C4' energy: -19.424 flat angles P-C4'-P energy: -11.754 tors. eta vs tors. theta energy: -22.167 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -419.648739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.648739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.900141 (E_RNA) where: Base-Base interactions energy: -277.163 where: short stacking energy: -134.447 Base-Backbone interact. energy: -0.294 local terms energy: -142.442336 where: bonds (distance) C4'-P energy: -25.243 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -28.242 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -41.127 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -405.918321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.918321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.152486 (E_RNA) where: Base-Base interactions energy: -286.532 where: short stacking energy: -129.059 Base-Backbone interact. energy: -0.078 local terms energy: -119.542352 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -23.657 flat angles C4'-P-C4' energy: -20.366 flat angles P-C4'-P energy: -14.615 tors. eta vs tors. theta energy: -39.008 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -402.280119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.280119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.533932 (E_RNA) where: Base-Base interactions energy: -274.734 where: short stacking energy: -125.323 Base-Backbone interact. energy: 0.804 local terms energy: -128.604155 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -19.038 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -37.828 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: 1 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -393.053881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.053881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.239623 (E_RNA) where: Base-Base interactions energy: -264.646 where: short stacking energy: -118.721 Base-Backbone interact. energy: -0.050 local terms energy: -128.543517 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -24.475 flat angles C4'-P-C4' energy: -24.980 flat angles P-C4'-P energy: -18.011 tors. eta vs tors. theta energy: -35.911 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: 7 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -377.472437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.472437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.754955 (E_RNA) where: Base-Base interactions energy: -260.519 where: short stacking energy: -117.666 Base-Backbone interact. energy: -0.286 local terms energy: -116.949871 where: bonds (distance) C4'-P energy: -22.903 bonds (distance) P-C4' energy: -13.625 flat angles C4'-P-C4' energy: -27.142 flat angles P-C4'-P energy: -16.997 tors. eta vs tors. theta energy: -36.283 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: 6 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -373.889782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.889782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.119947 (E_RNA) where: Base-Base interactions energy: -252.340 where: short stacking energy: -114.821 Base-Backbone interact. energy: 0.103 local terms energy: -121.882425 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -20.964 flat angles C4'-P-C4' energy: -24.675 flat angles P-C4'-P energy: -17.536 tors. eta vs tors. theta energy: -33.329 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -361.630923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.630923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.982124 (E_RNA) where: Base-Base interactions energy: -247.401 where: short stacking energy: -110.768 Base-Backbone interact. energy: 0.231 local terms energy: -114.812147 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -20.152 flat angles C4'-P-C4' energy: -28.040 flat angles P-C4'-P energy: -11.881 tors. eta vs tors. theta energy: -33.835 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -358.685080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.685080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.698465 (E_RNA) where: Base-Base interactions energy: -240.243 where: short stacking energy: -105.885 Base-Backbone interact. energy: -0.399 local terms energy: -118.056703 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -21.674 flat angles C4'-P-C4' energy: -20.647 flat angles P-C4'-P energy: -16.730 tors. eta vs tors. theta energy: -34.497 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: 5 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -343.978251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.978251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.079364 (E_RNA) where: Base-Base interactions energy: -232.422 where: short stacking energy: -96.044 Base-Backbone interact. energy: 0.515 local terms energy: -112.172465 where: bonds (distance) C4'-P energy: -21.102 bonds (distance) P-C4' energy: -19.136 flat angles C4'-P-C4' energy: -26.278 flat angles P-C4'-P energy: -16.204 tors. eta vs tors. theta energy: -29.452 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: 3 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -331.843973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.843973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.038232 (E_RNA) where: Base-Base interactions energy: -217.262 where: short stacking energy: -98.969 Base-Backbone interact. energy: 1.646 local terms energy: -116.422562 where: bonds (distance) C4'-P energy: -17.683 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -25.762 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: -30.907 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -416.004121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.004121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.379378 (E_RNA) where: Base-Base interactions energy: -275.666 where: short stacking energy: -128.061 Base-Backbone interact. energy: -0.001 local terms energy: -140.712435 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -40.943 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -399.625324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.625324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.692328 (E_RNA) where: Base-Base interactions energy: -265.606 where: short stacking energy: -124.842 Base-Backbone interact. energy: -0.073 local terms energy: -134.012925 where: bonds (distance) C4'-P energy: -22.589 bonds (distance) P-C4' energy: -24.094 flat angles C4'-P-C4' energy: -28.402 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -37.681 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -399.245401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.245401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.833526 (E_RNA) where: Base-Base interactions energy: -279.234 where: short stacking energy: -122.369 Base-Backbone interact. energy: -0.287 local terms energy: -120.312037 where: bonds (distance) C4'-P energy: -23.702 bonds (distance) P-C4' energy: -17.808 flat angles C4'-P-C4' energy: -23.913 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -36.412 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -405.114564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.114564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.225111 (E_RNA) where: Base-Base interactions energy: -273.219 where: short stacking energy: -129.877 Base-Backbone interact. energy: -1.462 local terms energy: -130.544091 where: bonds (distance) C4'-P energy: -18.394 bonds (distance) P-C4' energy: -24.647 flat angles C4'-P-C4' energy: -26.850 flat angles P-C4'-P energy: -19.806 tors. eta vs tors. theta energy: -40.847 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: 392 Temperature: 1.100000 Total energy: -395.798758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.798758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.951171 (E_RNA) where: Base-Base interactions energy: -275.525 where: short stacking energy: -121.671 Base-Backbone interact. energy: -1.110 local terms energy: -119.316344 where: bonds (distance) C4'-P energy: -21.123 bonds (distance) P-C4' energy: -27.035 flat angles C4'-P-C4' energy: -23.863 flat angles P-C4'-P energy: -10.884 tors. eta vs tors. theta energy: -36.411 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: 6 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -393.935954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.935954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.307520 (E_RNA) where: Base-Base interactions energy: -270.905 where: short stacking energy: -127.200 Base-Backbone interact. energy: -0.400 local terms energy: -123.002137 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -21.699 flat angles C4'-P-C4' energy: -27.001 flat angles P-C4'-P energy: -17.209 tors. eta vs tors. theta energy: -36.807 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -376.224226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.224226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.857309 (E_RNA) where: Base-Base interactions energy: -258.423 where: short stacking energy: -116.939 Base-Backbone interact. energy: -0.615 local terms energy: -117.819445 where: bonds (distance) C4'-P energy: -22.444 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -23.486 flat angles P-C4'-P energy: -11.954 tors. eta vs tors. theta energy: -35.476 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: 8, replica: 8 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -359.488026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.488026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.614973 (E_RNA) where: Base-Base interactions energy: -253.967 where: short stacking energy: -107.604 Base-Backbone interact. energy: 1.194 local terms energy: -106.841634 where: bonds (distance) C4'-P energy: -23.194 bonds (distance) P-C4' energy: -18.948 flat angles C4'-P-C4' energy: -17.333 flat angles P-C4'-P energy: -17.047 tors. eta vs tors. theta energy: -30.320 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: 5 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -353.042141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.042141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.160702 (E_RNA) where: Base-Base interactions energy: -239.794 where: short stacking energy: -110.225 Base-Backbone interact. energy: -0.008 local terms energy: -113.359139 where: bonds (distance) C4'-P energy: -22.324 bonds (distance) P-C4' energy: -21.734 flat angles C4'-P-C4' energy: -22.107 flat angles P-C4'-P energy: -17.635 tors. eta vs tors. theta energy: -29.559 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -342.749020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.749020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.038852 (E_RNA) where: Base-Base interactions energy: -238.488 where: short stacking energy: -113.935 Base-Backbone interact. energy: -0.161 local terms energy: -104.389692 where: bonds (distance) C4'-P energy: -15.653 bonds (distance) P-C4' energy: -22.402 flat angles C4'-P-C4' energy: -17.806 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -30.837 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: 9 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -412.772086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.772086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.012121 (E_RNA) where: Base-Base interactions energy: -277.084 where: short stacking energy: -128.193 Base-Backbone interact. energy: -0.000 local terms energy: -135.927364 where: bonds (distance) C4'-P energy: -26.722 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -26.211 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -38.011 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -414.106063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.106063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.106063 (E_RNA) where: Base-Base interactions energy: -279.738 where: short stacking energy: -129.540 Base-Backbone interact. energy: -0.002 local terms energy: -134.365788 where: bonds (distance) C4'-P energy: -26.663 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -25.888 flat angles P-C4'-P energy: -16.751 tors. eta vs tors. theta energy: -38.241 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: 2 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -393.550612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.550612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.747182 (E_RNA) where: Base-Base interactions energy: -273.160 where: short stacking energy: -125.387 Base-Backbone interact. energy: -1.771 local terms energy: -118.816581 where: bonds (distance) C4'-P energy: -19.115 bonds (distance) P-C4' energy: -21.173 flat angles C4'-P-C4' energy: -27.288 flat angles P-C4'-P energy: -14.249 tors. eta vs tors. theta energy: -36.992 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -397.519405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.519405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.493043 (E_RNA) where: Base-Base interactions energy: -266.670 where: short stacking energy: -128.135 Base-Backbone interact. energy: -0.931 local terms energy: -130.892094 where: bonds (distance) C4'-P energy: -20.269 bonds (distance) P-C4' energy: -22.187 flat angles C4'-P-C4' energy: -28.769 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -39.926 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -377.756512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.756512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.132005 (E_RNA) where: Base-Base interactions energy: -262.216 where: short stacking energy: -113.001 Base-Backbone interact. energy: -0.258 local terms energy: -115.657605 where: bonds (distance) C4'-P energy: -17.574 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -24.484 flat angles P-C4'-P energy: -16.499 tors. eta vs tors. theta energy: -29.596 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -367.688708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.688708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.034811 (E_RNA) where: Base-Base interactions energy: -245.812 where: short stacking energy: -112.579 Base-Backbone interact. energy: -0.415 local terms energy: -121.807300 where: bonds (distance) C4'-P energy: -22.854 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -23.786 flat angles P-C4'-P energy: -14.945 tors. eta vs tors. theta energy: -35.672 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: 4 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -370.677094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.677094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.828407 (E_RNA) where: Base-Base interactions energy: -256.426 where: short stacking energy: -116.154 Base-Backbone interact. energy: -0.001 local terms energy: -114.401148 where: bonds (distance) C4'-P energy: -18.056 bonds (distance) P-C4' energy: -20.425 flat angles C4'-P-C4' energy: -23.041 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -33.731 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: 393 Temperature: 1.250000 Total energy: -344.505052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.505052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.902521 (E_RNA) where: Base-Base interactions energy: -241.277 where: short stacking energy: -107.443 Base-Backbone interact. energy: -0.512 local terms energy: -103.114009 where: bonds (distance) C4'-P energy: -13.900 bonds (distance) P-C4' energy: -23.654 flat angles C4'-P-C4' energy: -19.472 flat angles P-C4'-P energy: -18.096 tors. eta vs tors. theta energy: -27.993 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: 393 Temperature: 1.300000 Total energy: -334.715729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.715729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.251220 (E_RNA) where: Base-Base interactions energy: -240.835 where: short stacking energy: -106.892 Base-Backbone interact. energy: -0.049 local terms energy: -94.366868 where: bonds (distance) C4'-P energy: -19.224 bonds (distance) P-C4' energy: -8.997 flat angles C4'-P-C4' energy: -23.016 flat angles P-C4'-P energy: -10.911 tors. eta vs tors. theta energy: -32.219 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: 10, replica: 3 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -330.187046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.187046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.917978 (E_RNA) where: Base-Base interactions energy: -229.024 where: short stacking energy: -109.775 Base-Backbone interact. energy: -0.117 local terms energy: -101.776488 where: bonds (distance) C4'-P energy: -12.619 bonds (distance) P-C4' energy: -17.611 flat angles C4'-P-C4' energy: -22.430 flat angles P-C4'-P energy: -16.285 tors. eta vs tors. theta energy: -32.831 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -412.634671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.634671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.826381 (E_RNA) where: Base-Base interactions energy: -280.688 where: short stacking energy: -129.122 Base-Backbone interact. energy: -0.067 local terms energy: -132.071552 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -26.744 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -36.285 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -410.510907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.510907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.689016 (E_RNA) where: Base-Base interactions energy: -279.247 where: short stacking energy: -119.944 Base-Backbone interact. energy: -0.007 local terms energy: -131.435525 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -27.152 flat angles P-C4'-P energy: -18.278 tors. eta vs tors. theta energy: -38.213 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: 1 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -411.096490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.096490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.288861 (E_RNA) where: Base-Base interactions energy: -276.375 where: short stacking energy: -128.496 Base-Backbone interact. energy: -0.001 local terms energy: -134.912809 where: bonds (distance) C4'-P energy: -23.799 bonds (distance) P-C4' energy: -29.232 flat angles C4'-P-C4' energy: -26.107 flat angles P-C4'-P energy: -16.256 tors. eta vs tors. theta energy: -39.519 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: 2 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -389.585223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.585223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.392805 (E_RNA) where: Base-Base interactions energy: -277.127 where: short stacking energy: -127.136 Base-Backbone interact. energy: -0.009 local terms energy: -113.256354 where: bonds (distance) C4'-P energy: -14.854 bonds (distance) P-C4' energy: -23.552 flat angles C4'-P-C4' energy: -27.496 flat angles P-C4'-P energy: -13.251 tors. eta vs tors. theta energy: -34.103 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -394.115774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.115774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.475266 (E_RNA) where: Base-Base interactions energy: -274.935 where: short stacking energy: -123.179 Base-Backbone interact. energy: -0.111 local terms energy: -119.428930 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -15.867 flat angles C4'-P-C4' energy: -26.856 flat angles P-C4'-P energy: -18.545 tors. eta vs tors. theta energy: -35.250 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -377.929307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.929307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.206477 (E_RNA) where: Base-Base interactions energy: -258.287 where: short stacking energy: -121.361 Base-Backbone interact. energy: -0.076 local terms energy: -119.843069 where: bonds (distance) C4'-P energy: -20.570 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -17.648 flat angles P-C4'-P energy: -18.281 tors. eta vs tors. theta energy: -39.882 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -382.509261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.509261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.595837 (E_RNA) where: Base-Base interactions energy: -259.121 where: short stacking energy: -114.137 Base-Backbone interact. energy: -0.060 local terms energy: -123.414084 where: bonds (distance) C4'-P energy: -24.104 bonds (distance) P-C4' energy: -22.942 flat angles C4'-P-C4' energy: -22.844 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -37.053 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -348.438326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.438326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.431870 (E_RNA) where: Base-Base interactions energy: -241.686 where: short stacking energy: -104.436 Base-Backbone interact. energy: -0.477 local terms energy: -107.269010 where: bonds (distance) C4'-P energy: -19.551 bonds (distance) P-C4' energy: -21.250 flat angles C4'-P-C4' energy: -22.226 flat angles P-C4'-P energy: -13.737 tors. eta vs tors. theta energy: -30.505 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -356.030871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.030871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.191702 (E_RNA) where: Base-Base interactions energy: -244.933 where: short stacking energy: -106.610 Base-Backbone interact. energy: -0.241 local terms energy: -111.017360 where: bonds (distance) C4'-P energy: -19.337 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -15.974 flat angles P-C4'-P energy: -17.307 tors. eta vs tors. theta energy: -33.099 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: 5 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -346.476923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.476923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.762870 (E_RNA) where: Base-Base interactions energy: -236.371 where: short stacking energy: -105.343 Base-Backbone interact. energy: 0.127 local terms energy: -110.518141 where: bonds (distance) C4'-P energy: -17.796 bonds (distance) P-C4' energy: -23.909 flat angles C4'-P-C4' energy: -20.312 flat angles P-C4'-P energy: -15.992 tors. eta vs tors. theta energy: -32.509 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -406.839067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.839067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.339815 (E_RNA) where: Base-Base interactions energy: -278.856 where: short stacking energy: -123.788 Base-Backbone interact. energy: -0.011 local terms energy: -128.473138 where: bonds (distance) C4'-P energy: -21.893 bonds (distance) P-C4' energy: -25.105 flat angles C4'-P-C4' energy: -24.689 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -33.910 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: 395 Temperature: 0.950000 Total energy: -410.961867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.961867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.107511 (E_RNA) where: Base-Base interactions energy: -283.262 where: short stacking energy: -126.841 Base-Backbone interact. energy: -0.548 local terms energy: -127.298008 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -20.571 flat angles C4'-P-C4' energy: -28.044 flat angles P-C4'-P energy: -16.868 tors. eta vs tors. theta energy: -37.584 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: 395 Temperature: 1.000000 Total energy: -410.258792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.258792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.140691 (E_RNA) where: Base-Base interactions energy: -278.921 where: short stacking energy: -124.162 Base-Backbone interact. energy: -0.003 local terms energy: -132.216809 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -22.274 flat angles C4'-P-C4' energy: -27.038 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -36.566 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: 4, replica: 2 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -384.457779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.457779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.806679 (E_RNA) where: Base-Base interactions energy: -263.134 where: short stacking energy: -128.079 Base-Backbone interact. energy: 0.471 local terms energy: -122.143242 where: bonds (distance) C4'-P energy: -20.051 bonds (distance) P-C4' energy: -23.428 flat angles C4'-P-C4' energy: -21.739 flat angles P-C4'-P energy: -17.504 tors. eta vs tors. theta energy: -39.422 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -388.938285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.938285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.463700 (E_RNA) where: Base-Base interactions energy: -260.914 where: short stacking energy: -119.445 Base-Backbone interact. energy: -0.580 local terms energy: -127.969747 where: bonds (distance) C4'-P energy: -25.644 bonds (distance) P-C4' energy: -17.798 flat angles C4'-P-C4' energy: -26.772 flat angles P-C4'-P energy: -18.516 tors. eta vs tors. theta energy: -39.241 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: 8 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -373.684780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.684780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.884139 (E_RNA) where: Base-Base interactions energy: -256.721 where: short stacking energy: -116.915 Base-Backbone interact. energy: -0.855 local terms energy: -116.307811 where: bonds (distance) C4'-P energy: -17.774 bonds (distance) P-C4' energy: -22.241 flat angles C4'-P-C4' energy: -25.891 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -34.068 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -372.851862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.851862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.027012 (E_RNA) where: Base-Base interactions energy: -257.720 where: short stacking energy: -109.620 Base-Backbone interact. energy: -0.071 local terms energy: -115.236026 where: bonds (distance) C4'-P energy: -20.424 bonds (distance) P-C4' energy: -21.628 flat angles C4'-P-C4' energy: -19.748 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: -33.527 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: 3 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -337.861507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.861507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.651451 (E_RNA) where: Base-Base interactions energy: -238.597 where: short stacking energy: -106.877 Base-Backbone interact. energy: -0.722 local terms energy: -99.331503 where: bonds (distance) C4'-P energy: -20.981 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -17.861 flat angles P-C4'-P energy: -8.849 tors. eta vs tors. theta energy: -27.909 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: 9, replica: 4 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -364.952663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.952663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.164190 (E_RNA) where: Base-Base interactions energy: -233.945 where: short stacking energy: -111.349 Base-Backbone interact. energy: -0.832 local terms energy: -130.386783 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -28.231 flat angles C4'-P-C4' energy: -27.357 flat angles P-C4'-P energy: -17.383 tors. eta vs tors. theta energy: -31.267 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: 395 Temperature: 1.350000 Total energy: -332.291819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.291819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.968988 (E_RNA) where: Base-Base interactions energy: -225.107 where: short stacking energy: -101.168 Base-Backbone interact. energy: -0.019 local terms energy: -107.843215 where: bonds (distance) C4'-P energy: -18.316 bonds (distance) P-C4' energy: -16.250 flat angles C4'-P-C4' energy: -25.908 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -29.122 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -417.559656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.559656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.965134 (E_RNA) where: Base-Base interactions energy: -285.488 where: short stacking energy: -128.959 Base-Backbone interact. energy: -1.314 local terms energy: -131.162738 where: bonds (distance) C4'-P energy: -22.033 bonds (distance) P-C4' energy: -23.611 flat angles C4'-P-C4' energy: -27.667 flat angles P-C4'-P energy: -19.215 tors. eta vs tors. theta energy: -38.637 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -407.578227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.578227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.781823 (E_RNA) where: Base-Base interactions energy: -282.717 where: short stacking energy: -127.041 Base-Backbone interact. energy: -0.010 local terms energy: -125.055309 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -22.898 flat angles C4'-P-C4' energy: -28.991 flat angles P-C4'-P energy: -14.119 tors. eta vs tors. theta energy: -36.241 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: 9 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -399.163683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.163683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.231771 (E_RNA) where: Base-Base interactions energy: -271.570 where: short stacking energy: -128.711 Base-Backbone interact. energy: -0.001 local terms energy: -127.661440 where: bonds (distance) C4'-P energy: -23.844 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -23.344 flat angles P-C4'-P energy: -15.832 tors. eta vs tors. theta energy: -36.945 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: 396 Temperature: 1.050000 Total energy: -391.364380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.364380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.605175 (E_RNA) where: Base-Base interactions energy: -268.304 where: short stacking energy: -119.132 Base-Backbone interact. energy: -0.442 local terms energy: -122.859148 where: bonds (distance) C4'-P energy: -22.481 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -20.357 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -35.613 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -370.122892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.122892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.299563 (E_RNA) where: Base-Base interactions energy: -262.548 where: short stacking energy: -121.166 Base-Backbone interact. energy: -0.216 local terms energy: -107.535272 where: bonds (distance) C4'-P energy: -13.897 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -22.933 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -31.317 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -380.699283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.699283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.993564 (E_RNA) where: Base-Base interactions energy: -263.741 where: short stacking energy: -111.855 Base-Backbone interact. energy: -0.038 local terms energy: -117.214936 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -21.757 flat angles C4'-P-C4' energy: -21.902 flat angles P-C4'-P energy: -16.417 tors. eta vs tors. theta energy: -33.283 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -351.120710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.120710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.700742 (E_RNA) where: Base-Base interactions energy: -244.867 where: short stacking energy: -112.453 Base-Backbone interact. energy: -0.410 local terms energy: -106.423401 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -16.080 flat angles C4'-P-C4' energy: -21.068 flat angles P-C4'-P energy: -17.865 tors. eta vs tors. theta energy: -29.572 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -347.165670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.165670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.424179 (E_RNA) where: Base-Base interactions energy: -240.111 where: short stacking energy: -97.817 Base-Backbone interact. energy: -0.632 local terms energy: -106.681151 where: bonds (distance) C4'-P energy: -17.941 bonds (distance) P-C4' energy: -18.581 flat angles C4'-P-C4' energy: -22.841 flat angles P-C4'-P energy: -15.711 tors. eta vs tors. theta energy: -31.608 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: 4 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -340.354721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.354721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.683010 (E_RNA) where: Base-Base interactions energy: -229.640 where: short stacking energy: -99.855 Base-Backbone interact. energy: 0.239 local terms energy: -111.281971 where: bonds (distance) C4'-P energy: -18.249 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -26.761 flat angles P-C4'-P energy: -15.009 tors. eta vs tors. theta energy: -26.922 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: 5 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -348.294169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.294169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.523269 (E_RNA) where: Base-Base interactions energy: -243.402 where: short stacking energy: -107.447 Base-Backbone interact. energy: -0.043 local terms energy: -105.078200 where: bonds (distance) C4'-P energy: -20.911 bonds (distance) P-C4' energy: -20.523 flat angles C4'-P-C4' energy: -19.826 flat angles P-C4'-P energy: -11.037 tors. eta vs tors. theta energy: -32.782 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: 1 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -421.566710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.566710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.751410 (E_RNA) where: Base-Base interactions energy: -283.170 where: short stacking energy: -129.013 Base-Backbone interact. energy: -0.003 local terms energy: -138.578093 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -25.078 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -21.181 tors. eta vs tors. theta energy: -38.936 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: 397 Temperature: 0.950000 Total energy: -416.718968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.718968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.955429 (E_RNA) where: Base-Base interactions energy: -289.736 where: short stacking energy: -122.189 Base-Backbone interact. energy: -0.300 local terms energy: -126.918855 where: bonds (distance) C4'-P energy: -22.084 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -27.236 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: -34.109 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -403.824478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.824478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.119705 (E_RNA) where: Base-Base interactions energy: -278.194 where: short stacking energy: -128.207 Base-Backbone interact. energy: -0.501 local terms energy: -125.424047 where: bonds (distance) C4'-P energy: -16.348 bonds (distance) P-C4' energy: -21.752 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -37.783 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: 8 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -396.885881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.885881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.688287 (E_RNA) where: Base-Base interactions energy: -276.590 where: short stacking energy: -124.478 Base-Backbone interact. energy: -0.403 local terms energy: -120.695578 where: bonds (distance) C4'-P energy: -20.255 bonds (distance) P-C4' energy: -19.716 flat angles C4'-P-C4' energy: -24.179 flat angles P-C4'-P energy: -17.250 tors. eta vs tors. theta energy: -39.295 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -392.019634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.019634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.100074 (E_RNA) where: Base-Base interactions energy: -277.990 where: short stacking energy: -121.025 Base-Backbone interact. energy: -0.741 local terms energy: -113.368616 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -25.344 flat angles C4'-P-C4' energy: -21.971 flat angles P-C4'-P energy: -10.085 tors. eta vs tors. theta energy: -32.015 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -364.518516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.518516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.013146 (E_RNA) where: Base-Base interactions energy: -247.910 where: short stacking energy: -117.873 Base-Backbone interact. energy: -0.008 local terms energy: -117.094877 where: bonds (distance) C4'-P energy: -10.414 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -21.770 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -38.856 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: 6 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -373.180275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.180275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.322696 (E_RNA) where: Base-Base interactions energy: -267.005 where: short stacking energy: -116.941 Base-Backbone interact. energy: -0.114 local terms energy: -106.204515 where: bonds (distance) C4'-P energy: -15.468 bonds (distance) P-C4' energy: -19.027 flat angles C4'-P-C4' energy: -22.934 flat angles P-C4'-P energy: -16.070 tors. eta vs tors. theta energy: -32.706 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: 4 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -337.196430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.196430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.452244 (E_RNA) where: Base-Base interactions energy: -233.812 where: short stacking energy: -98.544 Base-Backbone interact. energy: -0.422 local terms energy: -103.218085 where: bonds (distance) C4'-P energy: -19.344 bonds (distance) P-C4' energy: -22.519 flat angles C4'-P-C4' energy: -24.009 flat angles P-C4'-P energy: -11.387 tors. eta vs tors. theta energy: -25.958 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -352.801802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.801802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.014974 (E_RNA) where: Base-Base interactions energy: -248.792 where: short stacking energy: -108.537 Base-Backbone interact. energy: -0.247 local terms energy: -103.975751 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -18.514 flat angles C4'-P-C4' energy: -17.755 flat angles P-C4'-P energy: -13.587 tors. eta vs tors. theta energy: -32.804 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: 10, replica: 5 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -318.192117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.192117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.997371 (E_RNA) where: Base-Base interactions energy: -222.571 where: short stacking energy: -97.611 Base-Backbone interact. energy: -0.149 local terms energy: -96.277152 where: bonds (distance) C4'-P energy: -14.092 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -26.987 flat angles P-C4'-P energy: -4.309 tors. eta vs tors. theta energy: -24.477 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -427.303058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.303058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.365400 (E_RNA) where: Base-Base interactions energy: -292.797 where: short stacking energy: -121.231 Base-Backbone interact. energy: -0.140 local terms energy: -134.429167 where: bonds (distance) C4'-P energy: -24.555 bonds (distance) P-C4' energy: -25.826 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: -35.403 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: 1 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -416.522966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.522966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.969736 (E_RNA) where: Base-Base interactions energy: -277.432 where: short stacking energy: -128.396 Base-Backbone interact. energy: -0.289 local terms energy: -139.248493 where: bonds (distance) C4'-P energy: -24.775 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: -39.417 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -403.900486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.900486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.903930 (E_RNA) where: Base-Base interactions energy: -273.484 where: short stacking energy: -125.829 Base-Backbone interact. energy: -0.412 local terms energy: -130.007218 where: bonds (distance) C4'-P energy: -22.158 bonds (distance) P-C4' energy: -21.702 flat angles C4'-P-C4' energy: -27.210 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -37.747 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: 10 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -395.751721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.751721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.871862 (E_RNA) where: Base-Base interactions energy: -275.332 where: short stacking energy: -123.204 Base-Backbone interact. energy: -0.110 local terms energy: -120.430292 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -22.432 flat angles C4'-P-C4' energy: -25.487 flat angles P-C4'-P energy: -15.789 tors. eta vs tors. theta energy: -36.437 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: 3 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -373.268620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.268620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.435740 (E_RNA) where: Base-Base interactions energy: -246.045 where: short stacking energy: -106.147 Base-Backbone interact. energy: -0.065 local terms energy: -127.326114 where: bonds (distance) C4'-P energy: -26.025 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -26.801 flat angles P-C4'-P energy: -16.240 tors. eta vs tors. theta energy: -33.046 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: 2 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -363.980559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.980559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.354454 (E_RNA) where: Base-Base interactions energy: -248.965 where: short stacking energy: -111.113 Base-Backbone interact. energy: -0.398 local terms energy: -114.991705 where: bonds (distance) C4'-P energy: -20.187 bonds (distance) P-C4' energy: -19.407 flat angles C4'-P-C4' energy: -24.702 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -32.073 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -365.166997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.166997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.355221 (E_RNA) where: Base-Base interactions energy: -252.556 where: short stacking energy: -108.907 Base-Backbone interact. energy: -0.213 local terms energy: -112.586496 where: bonds (distance) C4'-P energy: -17.705 bonds (distance) P-C4' energy: -20.772 flat angles C4'-P-C4' energy: -23.381 flat angles P-C4'-P energy: -14.096 tors. eta vs tors. theta energy: -36.632 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: 4 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -358.791427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.791427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.850305 (E_RNA) where: Base-Base interactions energy: -247.445 where: short stacking energy: -114.472 Base-Backbone interact. energy: -0.029 local terms energy: -111.375751 where: bonds (distance) C4'-P energy: -19.053 bonds (distance) P-C4' energy: -20.947 flat angles C4'-P-C4' energy: -17.908 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -33.130 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: 9, replica: 7 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -338.705930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.705930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.292520 (E_RNA) where: Base-Base interactions energy: -234.731 where: short stacking energy: -103.171 Base-Backbone interact. energy: -0.378 local terms energy: -104.182937 where: bonds (distance) C4'-P energy: -17.472 bonds (distance) P-C4' energy: -17.294 flat angles C4'-P-C4' energy: -25.365 flat angles P-C4'-P energy: -14.147 tors. eta vs tors. theta energy: -29.906 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -336.028328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.028328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.505821 (E_RNA) where: Base-Base interactions energy: -239.841 where: short stacking energy: -92.841 Base-Backbone interact. energy: -0.498 local terms energy: -96.166841 where: bonds (distance) C4'-P energy: -16.719 bonds (distance) P-C4' energy: -21.081 flat angles C4'-P-C4' energy: -22.002 flat angles P-C4'-P energy: -15.421 tors. eta vs tors. theta energy: -20.944 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -424.080742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.080742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.353694 (E_RNA) where: Base-Base interactions energy: -289.493 where: short stacking energy: -117.806 Base-Backbone interact. energy: -1.008 local terms energy: -133.853027 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -26.262 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -34.994 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: 8 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -418.366738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.366738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.816781 (E_RNA) where: Base-Base interactions energy: -276.311 where: short stacking energy: -131.441 Base-Backbone interact. energy: -0.040 local terms energy: -142.465322 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -28.627 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -40.637 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: 3, replica: 1 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -398.475248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.475248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.878272 (E_RNA) where: Base-Base interactions energy: -269.741 where: short stacking energy: -123.225 Base-Backbone interact. energy: -0.858 local terms energy: -128.279966 where: bonds (distance) C4'-P energy: -20.609 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -27.371 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -36.435 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: 10 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -388.521294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.521294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.628659 (E_RNA) where: Base-Base interactions energy: -258.482 where: short stacking energy: -107.794 Base-Backbone interact. energy: -0.133 local terms energy: -130.013107 where: bonds (distance) C4'-P energy: -23.384 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -22.953 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -36.584 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: 3 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -372.661193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.661193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.771685 (E_RNA) where: Base-Base interactions energy: -259.009 where: short stacking energy: -112.860 Base-Backbone interact. energy: -1.530 local terms energy: -112.232843 where: bonds (distance) C4'-P energy: -20.926 bonds (distance) P-C4' energy: -17.003 flat angles C4'-P-C4' energy: -26.794 flat angles P-C4'-P energy: -17.702 tors. eta vs tors. theta energy: -29.808 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: 6 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -390.689369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.689369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.761666 (E_RNA) where: Base-Base interactions energy: -269.577 where: short stacking energy: -107.068 Base-Backbone interact. energy: -0.133 local terms energy: -121.051683 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -19.223 flat angles C4'-P-C4' energy: -25.416 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -33.697 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: 2 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -353.755294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.755294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.249743 (E_RNA) where: Base-Base interactions energy: -246.264 where: short stacking energy: -102.235 Base-Backbone interact. energy: -0.199 local terms energy: -107.786665 where: bonds (distance) C4'-P energy: -14.925 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -23.055 flat angles P-C4'-P energy: -15.673 tors. eta vs tors. theta energy: -28.122 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -349.234631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.234631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.565656 (E_RNA) where: Base-Base interactions energy: -241.371 where: short stacking energy: -104.151 Base-Backbone interact. energy: -0.325 local terms energy: -107.868922 where: bonds (distance) C4'-P energy: -19.518 bonds (distance) P-C4' energy: -21.167 flat angles C4'-P-C4' energy: -23.325 flat angles P-C4'-P energy: -16.657 tors. eta vs tors. theta energy: -27.202 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: 399 Temperature: 1.300000 Total energy: -344.574339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.574339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.625398 (E_RNA) where: Base-Base interactions energy: -238.068 where: short stacking energy: -93.565 Base-Backbone interact. energy: -0.191 local terms energy: -106.366332 where: bonds (distance) C4'-P energy: -23.640 bonds (distance) P-C4' energy: -24.429 flat angles C4'-P-C4' energy: -15.617 flat angles P-C4'-P energy: -18.046 tors. eta vs tors. theta energy: -24.634 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: 10, replica: 5 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -330.397773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.397773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.690378 (E_RNA) where: Base-Base interactions energy: -224.779 where: short stacking energy: -93.116 Base-Backbone interact. energy: -0.548 local terms energy: -105.363993 where: bonds (distance) C4'-P energy: -23.956 bonds (distance) P-C4' energy: -13.351 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -12.940 tors. eta vs tors. theta energy: -26.628 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: 1, replica: 9 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -412.914568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.914568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.961460 (E_RNA) where: Base-Base interactions energy: -284.641 where: short stacking energy: -122.294 Base-Backbone interact. energy: -0.147 local terms energy: -128.173524 where: bonds (distance) C4'-P energy: -23.177 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -24.605 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: -36.068 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: 8 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -399.651448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.651448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.162478 (E_RNA) where: Base-Base interactions energy: -265.306 where: short stacking energy: -135.015 Base-Backbone interact. energy: -0.086 local terms energy: -134.770958 where: bonds (distance) C4'-P energy: -25.686 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -16.217 tors. eta vs tors. theta energy: -38.132 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: 3, replica: 10 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -397.233842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.233842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.432869 (E_RNA) where: Base-Base interactions energy: -265.289 where: short stacking energy: -124.803 Base-Backbone interact. energy: -0.019 local terms energy: -132.125840 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -23.030 flat angles C4'-P-C4' energy: -26.524 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -40.019 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: 1 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -397.168611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.168611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.202135 (E_RNA) where: Base-Base interactions energy: -278.646 where: short stacking energy: -121.567 Base-Backbone interact. energy: -0.305 local terms energy: -118.250957 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -25.497 flat angles P-C4'-P energy: -15.017 tors. eta vs tors. theta energy: -35.757 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: 6 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -391.733739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.733739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.868664 (E_RNA) where: Base-Base interactions energy: -265.085 where: short stacking energy: -116.620 Base-Backbone interact. energy: -0.290 local terms energy: -126.492955 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -20.142 flat angles C4'-P-C4' energy: -24.735 flat angles P-C4'-P energy: -18.526 tors. eta vs tors. theta energy: -38.051 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -364.567915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.567915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.827840 (E_RNA) where: Base-Base interactions energy: -253.069 where: short stacking energy: -113.755 Base-Backbone interact. energy: -0.037 local terms energy: -111.721269 where: bonds (distance) C4'-P energy: -22.618 bonds (distance) P-C4' energy: -22.558 flat angles C4'-P-C4' energy: -24.096 flat angles P-C4'-P energy: -14.414 tors. eta vs tors. theta energy: -28.035 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: 2 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -367.136062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.136062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.450091 (E_RNA) where: Base-Base interactions energy: -253.910 where: short stacking energy: -113.406 Base-Backbone interact. energy: 0.681 local terms energy: -114.221259 where: bonds (distance) C4'-P energy: -17.033 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -23.846 flat angles P-C4'-P energy: -17.106 tors. eta vs tors. theta energy: -35.406 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: 4 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -346.474664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.474664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.925197 (E_RNA) where: Base-Base interactions energy: -228.440 where: short stacking energy: -97.979 Base-Backbone interact. energy: -0.069 local terms energy: -118.415854 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -28.294 flat angles P-C4'-P energy: -16.834 tors. eta vs tors. theta energy: -28.334 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -362.988434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.988434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.284430 (E_RNA) where: Base-Base interactions energy: -239.084 where: short stacking energy: -111.471 Base-Backbone interact. energy: -0.414 local terms energy: -123.785823 where: bonds (distance) C4'-P energy: -21.605 bonds (distance) P-C4' energy: -21.501 flat angles C4'-P-C4' energy: -22.892 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -35.869 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: 7 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -320.583717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.583717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.436160 (E_RNA) where: Base-Base interactions energy: -213.874 where: short stacking energy: -91.939 Base-Backbone interact. energy: -0.244 local terms energy: -107.318326 where: bonds (distance) C4'-P energy: -20.014 bonds (distance) P-C4' energy: -18.836 flat angles C4'-P-C4' energy: -25.159 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: -24.659 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -422.051969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.051969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.278654 (E_RNA) where: Base-Base interactions energy: -293.582 where: short stacking energy: -129.086 Base-Backbone interact. energy: -1.400 local terms energy: -127.296270 where: bonds (distance) C4'-P energy: -21.467 bonds (distance) P-C4' energy: -23.245 flat angles C4'-P-C4' energy: -26.438 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -35.073 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: 8 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -412.391137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.391137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.498295 (E_RNA) where: Base-Base interactions energy: -286.669 where: short stacking energy: -130.637 Base-Backbone interact. energy: -0.094 local terms energy: -125.735631 where: bonds (distance) C4'-P energy: -17.031 bonds (distance) P-C4' energy: -21.717 flat angles C4'-P-C4' energy: -27.922 flat angles P-C4'-P energy: -17.994 tors. eta vs tors. theta energy: -41.070 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -413.803127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.803127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.877843 (E_RNA) where: Base-Base interactions energy: -287.708 where: short stacking energy: -126.295 Base-Backbone interact. energy: -0.353 local terms energy: -125.816473 where: bonds (distance) C4'-P energy: -15.982 bonds (distance) P-C4' energy: -22.276 flat angles C4'-P-C4' energy: -28.640 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -39.643 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: 1 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -391.046348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.046348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.373353 (E_RNA) where: Base-Base interactions energy: -271.939 where: short stacking energy: -131.295 Base-Backbone interact. energy: -0.005 local terms energy: -119.429563 where: bonds (distance) C4'-P energy: -20.306 bonds (distance) P-C4' energy: -24.121 flat angles C4'-P-C4' energy: -20.330 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: -35.771 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -389.990375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.990375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.089765 (E_RNA) where: Base-Base interactions energy: -264.551 where: short stacking energy: -116.258 Base-Backbone interact. energy: -0.010 local terms energy: -125.527811 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -26.393 flat angles P-C4'-P energy: -14.469 tors. eta vs tors. theta energy: -37.195 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: 401 Temperature: 1.150000 Total energy: -372.695827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.695827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.976403 (E_RNA) where: Base-Base interactions energy: -262.560 where: short stacking energy: -120.340 Base-Backbone interact. energy: -0.295 local terms energy: -110.121650 where: bonds (distance) C4'-P energy: -17.097 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -23.299 flat angles P-C4'-P energy: -11.918 tors. eta vs tors. theta energy: -34.314 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -360.522255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.522255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.665477 (E_RNA) where: Base-Base interactions energy: -247.860 where: short stacking energy: -105.861 Base-Backbone interact. energy: -0.005 local terms energy: -112.801206 where: bonds (distance) C4'-P energy: -21.422 bonds (distance) P-C4' energy: -15.864 flat angles C4'-P-C4' energy: -23.082 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -31.985 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: 4 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -351.741454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.741454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.070378 (E_RNA) where: Base-Base interactions energy: -248.691 where: short stacking energy: -100.867 Base-Backbone interact. energy: -0.018 local terms energy: -103.360838 where: bonds (distance) C4'-P energy: -20.560 bonds (distance) P-C4' energy: -14.526 flat angles C4'-P-C4' energy: -24.765 flat angles P-C4'-P energy: -15.201 tors. eta vs tors. theta energy: -28.309 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -339.814886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.814886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.455605 (E_RNA) where: Base-Base interactions energy: -244.927 where: short stacking energy: -101.191 Base-Backbone interact. energy: -0.233 local terms energy: -95.296007 where: bonds (distance) C4'-P energy: -16.286 bonds (distance) P-C4' energy: -16.896 flat angles C4'-P-C4' energy: -19.084 flat angles P-C4'-P energy: -12.832 tors. eta vs tors. theta energy: -30.198 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -329.407738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.407738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.595214 (E_RNA) where: Base-Base interactions energy: -218.629 where: short stacking energy: -92.457 Base-Backbone interact. energy: -0.194 local terms energy: -110.771891 where: bonds (distance) C4'-P energy: -16.682 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -25.097 flat angles P-C4'-P energy: -16.032 tors. eta vs tors. theta energy: -27.744 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: 1, replica: 8 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -410.528409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.528409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.530841 (E_RNA) where: Base-Base interactions energy: -282.581 where: short stacking energy: -132.054 Base-Backbone interact. energy: -0.644 local terms energy: -127.305665 where: bonds (distance) C4'-P energy: -18.796 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -24.325 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -36.814 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: 402 Temperature: 0.950000 Total energy: -413.677215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.677215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.739363 (E_RNA) where: Base-Base interactions energy: -288.430 where: short stacking energy: -122.485 Base-Backbone interact. energy: -0.373 local terms energy: -124.936100 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -24.019 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -34.157 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: 10 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -411.530404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.530404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.590760 (E_RNA) where: Base-Base interactions energy: -290.220 where: short stacking energy: -124.249 Base-Backbone interact. energy: -1.201 local terms energy: -120.169204 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -23.724 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -15.578 tors. eta vs tors. theta energy: -32.394 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: 1 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -392.090437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.090437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.201131 (E_RNA) where: Base-Base interactions energy: -269.696 where: short stacking energy: -114.724 Base-Backbone interact. energy: -0.894 local terms energy: -121.611584 where: bonds (distance) C4'-P energy: -19.487 bonds (distance) P-C4' energy: -25.128 flat angles C4'-P-C4' energy: -26.583 flat angles P-C4'-P energy: -15.427 tors. eta vs tors. theta energy: -34.986 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: 6 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -390.136361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.136361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.794401 (E_RNA) where: Base-Base interactions energy: -263.270 where: short stacking energy: -121.941 Base-Backbone interact. energy: -0.023 local terms energy: -127.501065 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -23.139 flat angles C4'-P-C4' energy: -24.015 flat angles P-C4'-P energy: -19.720 tors. eta vs tors. theta energy: -35.436 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -367.320736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.320736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.470997 (E_RNA) where: Base-Base interactions energy: -263.725 where: short stacking energy: -117.495 Base-Backbone interact. energy: -0.328 local terms energy: -103.417859 where: bonds (distance) C4'-P energy: -15.312 bonds (distance) P-C4' energy: -21.665 flat angles C4'-P-C4' energy: -21.631 flat angles P-C4'-P energy: -12.083 tors. eta vs tors. theta energy: -32.725 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -360.559003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.559003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.078610 (E_RNA) where: Base-Base interactions energy: -242.816 where: short stacking energy: -110.359 Base-Backbone interact. energy: 0.429 local terms energy: -118.691146 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -26.338 flat angles P-C4'-P energy: -16.235 tors. eta vs tors. theta energy: -29.840 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: 3 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -349.440850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.440850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.855466 (E_RNA) where: Base-Base interactions energy: -242.662 where: short stacking energy: -108.886 Base-Backbone interact. energy: -0.375 local terms energy: -106.818469 where: bonds (distance) C4'-P energy: -21.993 bonds (distance) P-C4' energy: -17.941 flat angles C4'-P-C4' energy: -22.915 flat angles P-C4'-P energy: -13.293 tors. eta vs tors. theta energy: -30.677 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -343.913335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.913335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.713385 (E_RNA) where: Base-Base interactions energy: -244.313 where: short stacking energy: -111.703 Base-Backbone interact. energy: -0.808 local terms energy: -99.592506 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -18.980 flat angles C4'-P-C4' energy: -16.253 flat angles P-C4'-P energy: -13.427 tors. eta vs tors. theta energy: -28.864 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: 10, replica: 5 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -332.058834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.058834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.547450 (E_RNA) where: Base-Base interactions energy: -231.637 where: short stacking energy: -108.105 Base-Backbone interact. energy: -0.846 local terms energy: -100.064527 where: bonds (distance) C4'-P energy: -18.363 bonds (distance) P-C4' energy: -16.738 flat angles C4'-P-C4' energy: -17.343 flat angles P-C4'-P energy: -16.087 tors. eta vs tors. theta energy: -31.533 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: 1, replica: 8 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -421.280118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.280118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.437817 (E_RNA) where: Base-Base interactions energy: -285.263 where: short stacking energy: -128.244 Base-Backbone interact. energy: -0.045 local terms energy: -136.130487 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -25.492 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -37.349 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: 403 Temperature: 0.950000 Total energy: -407.322351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.322351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.349874 (E_RNA) where: Base-Base interactions energy: -286.761 where: short stacking energy: -125.453 Base-Backbone interact. energy: -0.611 local terms energy: -119.977739 where: bonds (distance) C4'-P energy: -19.615 bonds (distance) P-C4' energy: -18.597 flat angles C4'-P-C4' energy: -25.185 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -34.620 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: 403 Temperature: 1.000000 Total energy: -407.742813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.742813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.942338 (E_RNA) where: Base-Base interactions energy: -269.221 where: short stacking energy: -124.160 Base-Backbone interact. energy: -0.835 local terms energy: -137.885885 where: bonds (distance) C4'-P energy: -25.673 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -27.040 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -39.572 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -397.138009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.138009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.553556 (E_RNA) where: Base-Base interactions energy: -271.132 where: short stacking energy: -132.384 Base-Backbone interact. energy: -0.002 local terms energy: -126.419169 where: bonds (distance) C4'-P energy: -21.952 bonds (distance) P-C4' energy: -19.848 flat angles C4'-P-C4' energy: -27.123 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -38.260 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: 5, replica: 6 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -379.829884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.829884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.238574 (E_RNA) where: Base-Base interactions energy: -259.002 where: short stacking energy: -122.587 Base-Backbone interact. energy: -0.602 local terms energy: -120.634411 where: bonds (distance) C4'-P energy: -20.240 bonds (distance) P-C4' energy: -23.686 flat angles C4'-P-C4' energy: -24.136 flat angles P-C4'-P energy: -17.339 tors. eta vs tors. theta energy: -35.233 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -383.753919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.753919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.914860 (E_RNA) where: Base-Base interactions energy: -262.129 where: short stacking energy: -123.508 Base-Backbone interact. energy: -0.435 local terms energy: -121.351322 where: bonds (distance) C4'-P energy: -12.919 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -25.987 flat angles P-C4'-P energy: -16.652 tors. eta vs tors. theta energy: -39.640 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: 4 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -370.941147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.941147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.183702 (E_RNA) where: Base-Base interactions energy: -250.823 where: short stacking energy: -104.022 Base-Backbone interact. energy: -0.755 local terms energy: -119.606300 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -21.954 flat angles C4'-P-C4' energy: -23.592 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -29.629 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -339.135347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.135347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.553179 (E_RNA) where: Base-Base interactions energy: -245.002 where: short stacking energy: -103.597 Base-Backbone interact. energy: -0.850 local terms energy: -93.701491 where: bonds (distance) C4'-P energy: -20.008 bonds (distance) P-C4' energy: -12.620 flat angles C4'-P-C4' energy: -22.152 flat angles P-C4'-P energy: -12.995 tors. eta vs tors. theta energy: -25.927 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -347.749064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.749064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.196586 (E_RNA) where: Base-Base interactions energy: -234.806 where: short stacking energy: -99.241 Base-Backbone interact. energy: -0.716 local terms energy: -112.674772 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -17.395 flat angles C4'-P-C4' energy: -24.896 flat angles P-C4'-P energy: -16.121 tors. eta vs tors. theta energy: -30.992 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -330.796287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.796287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.140920 (E_RNA) where: Base-Base interactions energy: -222.372 where: short stacking energy: -87.089 Base-Backbone interact. energy: -0.385 local terms energy: -108.383923 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -25.186 flat angles C4'-P-C4' energy: -20.522 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -22.553 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: 8 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -415.555616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.555616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.623549 (E_RNA) where: Base-Base interactions energy: -287.258 where: short stacking energy: -127.735 Base-Backbone interact. energy: -0.292 local terms energy: -128.073383 where: bonds (distance) C4'-P energy: -22.519 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -28.263 flat angles P-C4'-P energy: -16.976 tors. eta vs tors. theta energy: -36.716 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: 9 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -409.394019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.394019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.398847 (E_RNA) where: Base-Base interactions energy: -280.188 where: short stacking energy: -123.192 Base-Backbone interact. energy: -1.184 local terms energy: -128.026616 where: bonds (distance) C4'-P energy: -24.179 bonds (distance) P-C4' energy: -23.229 flat angles C4'-P-C4' energy: -24.751 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -34.365 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -389.137422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.137422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.208135 (E_RNA) where: Base-Base interactions energy: -265.775 where: short stacking energy: -120.303 Base-Backbone interact. energy: -0.184 local terms energy: -123.249267 where: bonds (distance) C4'-P energy: -23.463 bonds (distance) P-C4' energy: -26.677 flat angles C4'-P-C4' energy: -23.768 flat angles P-C4'-P energy: -15.188 tors. eta vs tors. theta energy: -34.153 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: 1 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -402.079998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.079998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.543327 (E_RNA) where: Base-Base interactions energy: -274.538 where: short stacking energy: -126.940 Base-Backbone interact. energy: -0.335 local terms energy: -127.670807 where: bonds (distance) C4'-P energy: -23.640 bonds (distance) P-C4' energy: -18.260 flat angles C4'-P-C4' energy: -27.554 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -38.949 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: 6 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -398.217007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.217007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.634003 (E_RNA) where: Base-Base interactions energy: -276.664 where: short stacking energy: -130.997 Base-Backbone interact. energy: -0.212 local terms energy: -121.757615 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -25.166 flat angles P-C4'-P energy: -15.937 tors. eta vs tors. theta energy: -37.667 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -382.385718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.385718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.027443 (E_RNA) where: Base-Base interactions energy: -256.709 where: short stacking energy: -118.544 Base-Backbone interact. energy: -0.124 local terms energy: -126.194586 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -22.718 flat angles P-C4'-P energy: -15.171 tors. eta vs tors. theta energy: -35.666 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -370.119848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.119848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.231185 (E_RNA) where: Base-Base interactions energy: -253.781 where: short stacking energy: -111.647 Base-Backbone interact. energy: -0.395 local terms energy: -116.055141 where: bonds (distance) C4'-P energy: -20.327 bonds (distance) P-C4' energy: -21.219 flat angles C4'-P-C4' energy: -28.940 flat angles P-C4'-P energy: -15.088 tors. eta vs tors. theta energy: -30.482 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: 404 Temperature: 1.250000 Total energy: -336.892454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.892454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.946462 (E_RNA) where: Base-Base interactions energy: -233.444 where: short stacking energy: -99.444 Base-Backbone interact. energy: -0.572 local terms energy: -102.931215 where: bonds (distance) C4'-P energy: -23.421 bonds (distance) P-C4' energy: -12.301 flat angles C4'-P-C4' energy: -24.020 flat angles P-C4'-P energy: -16.653 tors. eta vs tors. theta energy: -26.536 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -346.544620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.544620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.593941 (E_RNA) where: Base-Base interactions energy: -240.121 where: short stacking energy: -101.984 Base-Backbone interact. energy: -0.027 local terms energy: -106.445818 where: bonds (distance) C4'-P energy: -19.922 bonds (distance) P-C4' energy: -17.644 flat angles C4'-P-C4' energy: -21.823 flat angles P-C4'-P energy: -16.331 tors. eta vs tors. theta energy: -30.725 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: 7 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -340.649451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.649451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.896669 (E_RNA) where: Base-Base interactions energy: -238.490 where: short stacking energy: -100.617 Base-Backbone interact. energy: -0.793 local terms energy: -101.613619 where: bonds (distance) C4'-P energy: -19.679 bonds (distance) P-C4' energy: -17.795 flat angles C4'-P-C4' energy: -25.224 flat angles P-C4'-P energy: -8.195 tors. eta vs tors. theta energy: -30.722 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -415.795338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.795338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.905216 (E_RNA) where: Base-Base interactions energy: -285.241 where: short stacking energy: -127.403 Base-Backbone interact. energy: -0.221 local terms energy: -130.443391 where: bonds (distance) C4'-P energy: -24.825 bonds (distance) P-C4' energy: -25.368 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -15.938 tors. eta vs tors. theta energy: -34.992 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -413.093992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.093992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.434758 (E_RNA) where: Base-Base interactions energy: -285.221 where: short stacking energy: -126.824 Base-Backbone interact. energy: -0.313 local terms energy: -127.900621 where: bonds (distance) C4'-P energy: -23.690 bonds (distance) P-C4' energy: -21.744 flat angles C4'-P-C4' energy: -23.592 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -39.494 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: 9 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -404.468809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.468809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.564883 (E_RNA) where: Base-Base interactions energy: -276.020 where: short stacking energy: -121.942 Base-Backbone interact. energy: -0.415 local terms energy: -128.130240 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -23.441 flat angles C4'-P-C4' energy: -21.881 flat angles P-C4'-P energy: -19.588 tors. eta vs tors. theta energy: -35.848 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: 6 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -405.350079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.350079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.390419 (E_RNA) where: Base-Base interactions energy: -285.057 where: short stacking energy: -124.818 Base-Backbone interact. energy: -0.003 local terms energy: -120.330441 where: bonds (distance) C4'-P energy: -21.018 bonds (distance) P-C4' energy: -20.356 flat angles C4'-P-C4' energy: -28.298 flat angles P-C4'-P energy: -11.492 tors. eta vs tors. theta energy: -39.166 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: 1 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -396.433116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.433116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.578784 (E_RNA) where: Base-Base interactions energy: -274.674 where: short stacking energy: -135.034 Base-Backbone interact. energy: -0.130 local terms energy: -121.774388 where: bonds (distance) C4'-P energy: -14.283 bonds (distance) P-C4' energy: -21.415 flat angles C4'-P-C4' energy: -26.094 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -39.129 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: 2 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -375.051038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.051038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.563015 (E_RNA) where: Base-Base interactions energy: -252.779 where: short stacking energy: -107.053 Base-Backbone interact. energy: -0.012 local terms energy: -122.772883 where: bonds (distance) C4'-P energy: -25.611 bonds (distance) P-C4' energy: -17.285 flat angles C4'-P-C4' energy: -24.359 flat angles P-C4'-P energy: -17.325 tors. eta vs tors. theta energy: -38.192 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -357.126353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.126353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.163028 (E_RNA) where: Base-Base interactions energy: -245.518 where: short stacking energy: -113.378 Base-Backbone interact. energy: -0.094 local terms energy: -111.550197 where: bonds (distance) C4'-P energy: -19.211 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -21.593 flat angles P-C4'-P energy: -17.201 tors. eta vs tors. theta energy: -29.255 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: 8, replica: 3 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -347.298674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.298674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.830313 (E_RNA) where: Base-Base interactions energy: -239.733 where: short stacking energy: -108.307 Base-Backbone interact. energy: -0.104 local terms energy: -107.993785 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -20.833 flat angles P-C4'-P energy: -14.057 tors. eta vs tors. theta energy: -29.149 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -340.470583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.470583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.956811 (E_RNA) where: Base-Base interactions energy: -230.088 where: short stacking energy: -103.187 Base-Backbone interact. energy: 0.209 local terms energy: -111.077667 where: bonds (distance) C4'-P energy: -20.924 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -17.801 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -29.269 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: 7 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -327.825247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.825247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.967097 (E_RNA) where: Base-Base interactions energy: -235.856 where: short stacking energy: -96.771 Base-Backbone interact. energy: -0.176 local terms energy: -91.935378 where: bonds (distance) C4'-P energy: -18.131 bonds (distance) P-C4' energy: -19.532 flat angles C4'-P-C4' energy: -22.945 flat angles P-C4'-P energy: -5.245 tors. eta vs tors. theta energy: -26.082 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: 8 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -415.510985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.510985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.569241 (E_RNA) where: Base-Base interactions energy: -284.204 where: short stacking energy: -130.512 Base-Backbone interact. energy: -0.241 local terms energy: -131.124069 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -25.865 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -34.386 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: 10 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -412.476138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.476138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.597171 (E_RNA) where: Base-Base interactions energy: -278.252 where: short stacking energy: -124.893 Base-Backbone interact. energy: -0.292 local terms energy: -134.052585 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -24.609 flat angles C4'-P-C4' energy: -26.600 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: -38.492 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -406.497515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.497515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.717912 (E_RNA) where: Base-Base interactions energy: -268.550 where: short stacking energy: -122.829 Base-Backbone interact. energy: -0.005 local terms energy: -138.162724 where: bonds (distance) C4'-P energy: -24.162 bonds (distance) P-C4' energy: -27.985 flat angles C4'-P-C4' energy: -25.988 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -39.526 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -405.327566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.327566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.391443 (E_RNA) where: Base-Base interactions energy: -275.572 where: short stacking energy: -120.530 Base-Backbone interact. energy: -0.873 local terms energy: -128.946083 where: bonds (distance) C4'-P energy: -19.463 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -25.663 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -37.973 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: 2 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -386.711719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.711719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.837478 (E_RNA) where: Base-Base interactions energy: -266.989 where: short stacking energy: -112.509 Base-Backbone interact. energy: 0.641 local terms energy: -120.489092 where: bonds (distance) C4'-P energy: -22.188 bonds (distance) P-C4' energy: -22.615 flat angles C4'-P-C4' energy: -28.161 flat angles P-C4'-P energy: -16.323 tors. eta vs tors. theta energy: -31.202 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: 1 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -393.382481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.382481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.863331 (E_RNA) where: Base-Base interactions energy: -265.697 where: short stacking energy: -116.306 Base-Backbone interact. energy: -0.016 local terms energy: -128.150268 where: bonds (distance) C4'-P energy: -20.613 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -24.825 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -36.975 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: 3 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -370.301519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.301519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.525813 (E_RNA) where: Base-Base interactions energy: -245.889 where: short stacking energy: -113.730 Base-Backbone interact. energy: -0.460 local terms energy: -124.176278 where: bonds (distance) C4'-P energy: -19.090 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -25.071 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -37.364 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: 406 Temperature: 1.250000 Total energy: -360.351606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.351606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.413394 (E_RNA) where: Base-Base interactions energy: -249.585 where: short stacking energy: -109.510 Base-Backbone interact. energy: -0.435 local terms energy: -110.393072 where: bonds (distance) C4'-P energy: -21.185 bonds (distance) P-C4' energy: -18.479 flat angles C4'-P-C4' energy: -20.605 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -30.687 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -340.142515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.142515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.471674 (E_RNA) where: Base-Base interactions energy: -239.057 where: short stacking energy: -105.043 Base-Backbone interact. energy: -0.186 local terms energy: -101.228468 where: bonds (distance) C4'-P energy: -20.353 bonds (distance) P-C4' energy: -20.404 flat angles C4'-P-C4' energy: -24.847 flat angles P-C4'-P energy: -7.550 tors. eta vs tors. theta energy: -28.075 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -334.840366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.840366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.428362 (E_RNA) where: Base-Base interactions energy: -234.467 where: short stacking energy: -108.392 Base-Backbone interact. energy: -0.576 local terms energy: -100.385639 where: bonds (distance) C4'-P energy: -14.057 bonds (distance) P-C4' energy: -21.862 flat angles C4'-P-C4' energy: -24.232 flat angles P-C4'-P energy: -14.821 tors. eta vs tors. theta energy: -25.414 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -414.904447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.904447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.194145 (E_RNA) where: Base-Base interactions energy: -284.998 where: short stacking energy: -126.183 Base-Backbone interact. energy: -0.752 local terms energy: -129.444033 where: bonds (distance) C4'-P energy: -23.628 bonds (distance) P-C4' energy: -24.108 flat angles C4'-P-C4' energy: -26.547 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -36.035 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -397.385810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.385810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.385810 (E_RNA) where: Base-Base interactions energy: -269.915 where: short stacking energy: -120.360 Base-Backbone interact. energy: -0.123 local terms energy: -127.347743 where: bonds (distance) C4'-P energy: -22.038 bonds (distance) P-C4' energy: -19.699 flat angles C4'-P-C4' energy: -26.598 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: -38.523 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: 407 Temperature: 1.000000 Total energy: -410.766468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.766468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.075586 (E_RNA) where: Base-Base interactions energy: -278.453 where: short stacking energy: -122.431 Base-Backbone interact. energy: -0.059 local terms energy: -132.563145 where: bonds (distance) C4'-P energy: -23.545 bonds (distance) P-C4' energy: -26.623 flat angles C4'-P-C4' energy: -28.716 flat angles P-C4'-P energy: -14.696 tors. eta vs tors. theta energy: -38.984 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -385.032726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.032726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.260590 (E_RNA) where: Base-Base interactions energy: -270.352 where: short stacking energy: -116.625 Base-Backbone interact. energy: -0.047 local terms energy: -114.861851 where: bonds (distance) C4'-P energy: -15.333 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -27.856 flat angles P-C4'-P energy: -17.715 tors. eta vs tors. theta energy: -30.779 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: 407 Temperature: 1.100000 Total energy: -382.221536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.221536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.413218 (E_RNA) where: Base-Base interactions energy: -262.211 where: short stacking energy: -113.813 Base-Backbone interact. energy: -0.319 local terms energy: -119.883816 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -24.454 flat angles C4'-P-C4' energy: -25.422 flat angles P-C4'-P energy: -14.952 tors. eta vs tors. theta energy: -32.057 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: 3 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -357.334402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.334402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.286635 (E_RNA) where: Base-Base interactions energy: -237.019 where: short stacking energy: -95.297 Base-Backbone interact. energy: -0.476 local terms energy: -120.792031 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -22.687 flat angles P-C4'-P energy: -18.170 tors. eta vs tors. theta energy: -27.242 Dist. restrs. and SS energy: 0.952 (S_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: -358.645173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.645173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.889920 (E_RNA) where: Base-Base interactions energy: -243.528 where: short stacking energy: -100.968 Base-Backbone interact. energy: -0.476 local terms energy: -114.885341 where: bonds (distance) C4'-P energy: -19.595 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -22.675 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: -27.919 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: 7 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -328.855058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.855058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.098364 (E_RNA) where: Base-Base interactions energy: -220.844 where: short stacking energy: -97.062 Base-Backbone interact. energy: -0.390 local terms energy: -107.863968 where: bonds (distance) C4'-P energy: -18.185 bonds (distance) P-C4' energy: -22.425 flat angles C4'-P-C4' energy: -19.940 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -26.571 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -347.091248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.091248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.197802 (E_RNA) where: Base-Base interactions energy: -236.410 where: short stacking energy: -98.712 Base-Backbone interact. energy: -0.238 local terms energy: -110.550308 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -23.110 flat angles C4'-P-C4' energy: -20.296 flat angles P-C4'-P energy: -17.159 tors. eta vs tors. theta energy: -25.945 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: 407 Temperature: 1.350000 Total energy: -332.362324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.362324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.543829 (E_RNA) where: Base-Base interactions energy: -237.966 where: short stacking energy: -101.357 Base-Backbone interact. energy: -0.039 local terms energy: -94.538571 where: bonds (distance) C4'-P energy: -18.167 bonds (distance) P-C4' energy: -20.488 flat angles C4'-P-C4' energy: -14.596 flat angles P-C4'-P energy: -10.610 tors. eta vs tors. theta energy: -30.678 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -404.533836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.533836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.825618 (E_RNA) where: Base-Base interactions energy: -282.879 where: short stacking energy: -134.655 Base-Backbone interact. energy: -0.654 local terms energy: -121.292623 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -22.210 flat angles C4'-P-C4' energy: -26.251 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: -33.664 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: 408 Temperature: 0.950000 Total energy: -391.166949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.166949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.351907 (E_RNA) where: Base-Base interactions energy: -259.428 where: short stacking energy: -121.849 Base-Backbone interact. energy: -0.000 local terms energy: -131.923431 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -26.222 flat angles P-C4'-P energy: -20.627 tors. eta vs tors. theta energy: -35.818 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -402.668837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.668837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.753284 (E_RNA) where: Base-Base interactions energy: -274.038 where: short stacking energy: -118.667 Base-Backbone interact. energy: -0.553 local terms energy: -128.161652 where: bonds (distance) C4'-P energy: -23.632 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -25.350 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -34.008 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: 408 Temperature: 1.050000 Total energy: -383.500028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.500028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.611650 (E_RNA) where: Base-Base interactions energy: -263.636 where: short stacking energy: -116.592 Base-Backbone interact. energy: -0.050 local terms energy: -119.925803 where: bonds (distance) C4'-P energy: -14.950 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -25.875 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -32.879 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: 3 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -379.674993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.674993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.150561 (E_RNA) where: Base-Base interactions energy: -254.802 where: short stacking energy: -103.603 Base-Backbone interact. energy: -0.303 local terms energy: -125.045807 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -24.003 flat angles C4'-P-C4' energy: -27.614 flat angles P-C4'-P energy: -15.820 tors. eta vs tors. theta energy: -31.989 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -371.227119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.227119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.530351 (E_RNA) where: Base-Base interactions energy: -256.980 where: short stacking energy: -116.086 Base-Backbone interact. energy: -0.830 local terms energy: -113.720167 where: bonds (distance) C4'-P energy: -17.212 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -23.336 flat angles P-C4'-P energy: -14.050 tors. eta vs tors. theta energy: -34.839 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: 7 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -338.351993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.351993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.544838 (E_RNA) where: Base-Base interactions energy: -241.019 where: short stacking energy: -93.563 Base-Backbone interact. energy: -0.763 local terms energy: -96.762766 where: bonds (distance) C4'-P energy: -16.507 bonds (distance) P-C4' energy: -12.853 flat angles C4'-P-C4' energy: -25.162 flat angles P-C4'-P energy: -17.262 tors. eta vs tors. theta energy: -24.978 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -355.856806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.856806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.226019 (E_RNA) where: Base-Base interactions energy: -239.155 where: short stacking energy: -101.592 Base-Backbone interact. energy: -0.654 local terms energy: -116.417345 where: bonds (distance) C4'-P energy: -21.499 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -23.745 flat angles P-C4'-P energy: -15.841 tors. eta vs tors. theta energy: -28.019 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -332.523039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.523039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.850606 (E_RNA) where: Base-Base interactions energy: -237.461 where: short stacking energy: -103.039 Base-Backbone interact. energy: -0.387 local terms energy: -95.002569 where: bonds (distance) C4'-P energy: -21.430 bonds (distance) P-C4' energy: -12.483 flat angles C4'-P-C4' energy: -18.895 flat angles P-C4'-P energy: -15.545 tors. eta vs tors. theta energy: -26.650 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -332.593325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.593325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.699886 (E_RNA) where: Base-Base interactions energy: -229.432 where: short stacking energy: -98.822 Base-Backbone interact. energy: -0.120 local terms energy: -103.147581 where: bonds (distance) C4'-P energy: -22.212 bonds (distance) P-C4' energy: -16.769 flat angles C4'-P-C4' energy: -22.341 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: -25.334 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: 8 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -418.047222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.047222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.247736 (E_RNA) where: Base-Base interactions energy: -284.916 where: short stacking energy: -133.014 Base-Backbone interact. energy: -0.537 local terms energy: -132.794603 where: bonds (distance) C4'-P energy: -24.196 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -28.175 flat angles P-C4'-P energy: -15.348 tors. eta vs tors. theta energy: -37.723 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -394.168053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.168053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.454962 (E_RNA) where: Base-Base interactions energy: -274.423 where: short stacking energy: -117.968 Base-Backbone interact. energy: -0.687 local terms energy: -119.344678 where: bonds (distance) C4'-P energy: -21.984 bonds (distance) P-C4' energy: -25.267 flat angles C4'-P-C4' energy: -24.133 flat angles P-C4'-P energy: -17.512 tors. eta vs tors. theta energy: -30.449 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -395.529711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.529711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.673159 (E_RNA) where: Base-Base interactions energy: -264.943 where: short stacking energy: -123.185 Base-Backbone interact. energy: -0.191 local terms energy: -130.539180 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -27.801 flat angles P-C4'-P energy: -16.198 tors. eta vs tors. theta energy: -39.506 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -382.142482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.142482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.446641 (E_RNA) where: Base-Base interactions energy: -260.721 where: short stacking energy: -110.045 Base-Backbone interact. energy: -0.259 local terms energy: -121.465716 where: bonds (distance) C4'-P energy: -23.421 bonds (distance) P-C4' energy: -24.448 flat angles C4'-P-C4' energy: -27.038 flat angles P-C4'-P energy: -17.674 tors. eta vs tors. theta energy: -28.885 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -370.551589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.551589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.968430 (E_RNA) where: Base-Base interactions energy: -249.578 where: short stacking energy: -114.819 Base-Backbone interact. energy: -0.599 local terms energy: -120.791348 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -18.803 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -16.620 tors. eta vs tors. theta energy: -34.906 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -365.700207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.700207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.920513 (E_RNA) where: Base-Base interactions energy: -249.621 where: short stacking energy: -109.471 Base-Backbone interact. energy: -0.418 local terms energy: -115.881756 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -19.125 flat angles P-C4'-P energy: -15.911 tors. eta vs tors. theta energy: -33.112 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: 409 Temperature: 1.200000 Total energy: -373.803470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.803470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.927122 (E_RNA) where: Base-Base interactions energy: -264.468 where: short stacking energy: -121.273 Base-Backbone interact. energy: -0.030 local terms energy: -109.429899 where: bonds (distance) C4'-P energy: -18.055 bonds (distance) P-C4' energy: -15.171 flat angles C4'-P-C4' energy: -27.192 flat angles P-C4'-P energy: -12.842 tors. eta vs tors. theta energy: -36.169 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -370.608039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.608039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.702308 (E_RNA) where: Base-Base interactions energy: -263.850 where: short stacking energy: -121.431 Base-Backbone interact. energy: -0.661 local terms energy: -106.190966 where: bonds (distance) C4'-P energy: -14.560 bonds (distance) P-C4' energy: -21.643 flat angles C4'-P-C4' energy: -22.786 flat angles P-C4'-P energy: -15.726 tors. eta vs tors. theta energy: -31.476 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: 409 Temperature: 1.300000 Total energy: -334.625824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.625824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.036688 (E_RNA) where: Base-Base interactions energy: -240.334 where: short stacking energy: -107.308 Base-Backbone interact. energy: 1.900 local terms energy: -96.603479 where: bonds (distance) C4'-P energy: -18.364 bonds (distance) P-C4' energy: -20.929 flat angles C4'-P-C4' energy: -19.586 flat angles P-C4'-P energy: -9.584 tors. eta vs tors. theta energy: -28.140 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -317.514767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.514767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.883478 (E_RNA) where: Base-Base interactions energy: -230.938 where: short stacking energy: -98.256 Base-Backbone interact. energy: -0.448 local terms energy: -86.497426 where: bonds (distance) C4'-P energy: -13.097 bonds (distance) P-C4' energy: -19.998 flat angles C4'-P-C4' energy: -15.420 flat angles P-C4'-P energy: -12.374 tors. eta vs tors. theta energy: -25.608 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: 1, replica: 10 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -410.307041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.307041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.436722 (E_RNA) where: Base-Base interactions energy: -273.365 where: short stacking energy: -121.871 Base-Backbone interact. energy: -0.308 local terms energy: -136.763892 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -37.743 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: 8 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -405.297752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.297752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.450384 (E_RNA) where: Base-Base interactions energy: -283.462 where: short stacking energy: -119.719 Base-Backbone interact. energy: -0.830 local terms energy: -121.158784 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -25.558 flat angles C4'-P-C4' energy: -23.388 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: -28.768 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -393.077649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.077649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.446138 (E_RNA) where: Base-Base interactions energy: -266.904 where: short stacking energy: -118.455 Base-Backbone interact. energy: -0.421 local terms energy: -126.121153 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -22.890 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -35.958 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -387.938364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.938364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.045932 (E_RNA) where: Base-Base interactions energy: -274.466 where: short stacking energy: -115.724 Base-Backbone interact. energy: -0.033 local terms energy: -113.547239 where: bonds (distance) C4'-P energy: -19.037 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -25.518 flat angles P-C4'-P energy: -18.318 tors. eta vs tors. theta energy: -28.016 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -387.466214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.466214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.886040 (E_RNA) where: Base-Base interactions energy: -262.787 where: short stacking energy: -129.054 Base-Backbone interact. energy: -0.781 local terms energy: -124.317941 where: bonds (distance) C4'-P energy: -24.046 bonds (distance) P-C4' energy: -23.874 flat angles C4'-P-C4' energy: -24.060 flat angles P-C4'-P energy: -14.354 tors. eta vs tors. theta energy: -37.984 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: 6 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -365.851845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.851845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.984355 (E_RNA) where: Base-Base interactions energy: -253.950 where: short stacking energy: -108.539 Base-Backbone interact. energy: -0.401 local terms energy: -111.633287 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -22.964 flat angles C4'-P-C4' energy: -18.392 flat angles P-C4'-P energy: -16.274 tors. eta vs tors. theta energy: -33.072 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: 7 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -355.432145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.432145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.651268 (E_RNA) where: Base-Base interactions energy: -246.656 where: short stacking energy: -109.837 Base-Backbone interact. energy: -0.233 local terms energy: -108.762872 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -16.906 flat angles C4'-P-C4' energy: -23.571 flat angles P-C4'-P energy: -16.827 tors. eta vs tors. theta energy: -27.589 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: 410 Temperature: 1.250000 Total energy: -360.474663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.474663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.654322 (E_RNA) where: Base-Base interactions energy: -249.871 where: short stacking energy: -110.577 Base-Backbone interact. energy: -0.696 local terms energy: -110.087554 where: bonds (distance) C4'-P energy: -14.012 bonds (distance) P-C4' energy: -22.945 flat angles C4'-P-C4' energy: -21.511 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -33.663 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: 410 Temperature: 1.300000 Total energy: -338.011946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.011946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.025529 (E_RNA) where: Base-Base interactions energy: -229.074 where: short stacking energy: -99.091 Base-Backbone interact. energy: -0.729 local terms energy: -108.222533 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -23.304 flat angles C4'-P-C4' energy: -25.375 flat angles P-C4'-P energy: -11.776 tors. eta vs tors. theta energy: -21.123 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: 5 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -338.686934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.686934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.512562 (E_RNA) where: Base-Base interactions energy: -231.692 where: short stacking energy: -99.772 Base-Backbone interact. energy: -0.074 local terms energy: -107.746384 where: bonds (distance) C4'-P energy: -19.469 bonds (distance) P-C4' energy: -23.776 flat angles C4'-P-C4' energy: -23.015 flat angles P-C4'-P energy: -10.300 tors. eta vs tors. theta energy: -31.186 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -420.815812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.815812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.851089 (E_RNA) where: Base-Base interactions energy: -288.935 where: short stacking energy: -133.171 Base-Backbone interact. energy: -0.241 local terms energy: -131.675532 where: bonds (distance) C4'-P energy: -24.406 bonds (distance) P-C4' energy: -23.427 flat angles C4'-P-C4' energy: -27.462 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -36.046 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: 3 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -401.580836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.580836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.843933 (E_RNA) where: Base-Base interactions energy: -274.375 where: short stacking energy: -128.343 Base-Backbone interact. energy: -0.076 local terms energy: -127.393435 where: bonds (distance) C4'-P energy: -19.351 bonds (distance) P-C4' energy: -24.438 flat angles C4'-P-C4' energy: -25.304 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -37.554 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: 411 Temperature: 1.000000 Total energy: -407.196948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.196948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.301333 (E_RNA) where: Base-Base interactions energy: -282.959 where: short stacking energy: -129.048 Base-Backbone interact. energy: -0.121 local terms energy: -124.221477 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -24.917 flat angles P-C4'-P energy: -17.572 tors. eta vs tors. theta energy: -34.968 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: 2 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -400.130199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.130199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.883258 (E_RNA) where: Base-Base interactions energy: -273.170 where: short stacking energy: -119.732 Base-Backbone interact. energy: -0.488 local terms energy: -127.225683 where: bonds (distance) C4'-P energy: -21.964 bonds (distance) P-C4' energy: -26.351 flat angles C4'-P-C4' energy: -28.547 flat angles P-C4'-P energy: -15.111 tors. eta vs tors. theta energy: -35.252 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -388.195364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.195364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.453169 (E_RNA) where: Base-Base interactions energy: -259.871 where: short stacking energy: -121.606 Base-Backbone interact. energy: -0.014 local terms energy: -128.568179 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -27.029 flat angles P-C4'-P energy: -15.848 tors. eta vs tors. theta energy: -38.085 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -373.797425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.797425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.102760 (E_RNA) where: Base-Base interactions energy: -256.066 where: short stacking energy: -111.358 Base-Backbone interact. energy: -0.049 local terms energy: -117.988687 where: bonds (distance) C4'-P energy: -18.099 bonds (distance) P-C4' energy: -18.474 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -16.689 tors. eta vs tors. theta energy: -35.842 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: 6 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -349.431084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.431084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.783341 (E_RNA) where: Base-Base interactions energy: -237.390 where: short stacking energy: -101.610 Base-Backbone interact. energy: -0.753 local terms energy: -111.640366 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -20.509 flat angles C4'-P-C4' energy: -22.435 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -28.678 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: 411 Temperature: 1.250000 Total energy: -339.220110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.220110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.507162 (E_RNA) where: Base-Base interactions energy: -235.118 where: short stacking energy: -106.865 Base-Backbone interact. energy: -0.259 local terms energy: -104.129775 where: bonds (distance) C4'-P energy: -17.420 bonds (distance) P-C4' energy: -22.448 flat angles C4'-P-C4' energy: -19.784 flat angles P-C4'-P energy: -16.575 tors. eta vs tors. theta energy: -27.903 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: 1 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -349.239664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.239664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.695415 (E_RNA) where: Base-Base interactions energy: -236.918 where: short stacking energy: -94.526 Base-Backbone interact. energy: -0.276 local terms energy: -112.500973 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -19.525 flat angles C4'-P-C4' energy: -21.765 flat angles P-C4'-P energy: -18.907 tors. eta vs tors. theta energy: -31.085 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -320.749224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.749224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.610995 (E_RNA) where: Base-Base interactions energy: -221.906 where: short stacking energy: -92.032 Base-Backbone interact. energy: -0.226 local terms energy: -99.478196 where: bonds (distance) C4'-P energy: -14.010 bonds (distance) P-C4' energy: -18.949 flat angles C4'-P-C4' energy: -22.790 flat angles P-C4'-P energy: -17.108 tors. eta vs tors. theta energy: -26.621 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -409.023176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.023176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.129213 (E_RNA) where: Base-Base interactions energy: -285.165 where: short stacking energy: -130.138 Base-Backbone interact. energy: -0.938 local terms energy: -123.025934 where: bonds (distance) C4'-P energy: -16.531 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -28.022 flat angles P-C4'-P energy: -18.725 tors. eta vs tors. theta energy: -37.416 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: 2, replica: 10 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -410.953322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.953322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.266975 (E_RNA) where: Base-Base interactions energy: -282.486 where: short stacking energy: -130.634 Base-Backbone interact. energy: -0.335 local terms energy: -128.446167 where: bonds (distance) C4'-P energy: -20.055 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -27.891 flat angles P-C4'-P energy: -16.448 tors. eta vs tors. theta energy: -37.425 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -406.173434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.173434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.250824 (E_RNA) where: Base-Base interactions energy: -271.263 where: short stacking energy: -120.067 Base-Backbone interact. energy: -0.123 local terms energy: -134.865232 where: bonds (distance) C4'-P energy: -24.167 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -27.992 flat angles P-C4'-P energy: -20.726 tors. eta vs tors. theta energy: -37.295 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: 412 Temperature: 1.050000 Total energy: -398.942698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.942698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.281557 (E_RNA) where: Base-Base interactions energy: -273.787 where: short stacking energy: -124.874 Base-Backbone interact. energy: -0.654 local terms energy: -124.840555 where: bonds (distance) C4'-P energy: -24.237 bonds (distance) P-C4' energy: -18.734 flat angles C4'-P-C4' energy: -24.903 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -38.786 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: 7 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -371.526194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.526194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.740953 (E_RNA) where: Base-Base interactions energy: -253.229 where: short stacking energy: -105.761 Base-Backbone interact. energy: -0.099 local terms energy: -118.413581 where: bonds (distance) C4'-P energy: -19.623 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -23.392 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -30.476 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -364.529934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.529934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.233444 (E_RNA) where: Base-Base interactions energy: -262.366 where: short stacking energy: -119.090 Base-Backbone interact. energy: 1.575 local terms energy: -104.442107 where: bonds (distance) C4'-P energy: -17.994 bonds (distance) P-C4' energy: -15.224 flat angles C4'-P-C4' energy: -22.055 flat angles P-C4'-P energy: -15.535 tors. eta vs tors. theta energy: -33.634 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: 7, replica: 4 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -362.384918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.384918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.657130 (E_RNA) where: Base-Base interactions energy: -252.853 where: short stacking energy: -106.994 Base-Backbone interact. energy: -0.068 local terms energy: -109.736749 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -19.146 flat angles C4'-P-C4' energy: -25.507 flat angles P-C4'-P energy: -8.487 tors. eta vs tors. theta energy: -32.346 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: 412 Temperature: 1.250000 Total energy: -337.882114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.882114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.245695 (E_RNA) where: Base-Base interactions energy: -241.968 where: short stacking energy: -108.207 Base-Backbone interact. energy: 1.274 local terms energy: -97.552565 where: bonds (distance) C4'-P energy: -19.144 bonds (distance) P-C4' energy: -13.051 flat angles C4'-P-C4' energy: -27.636 flat angles P-C4'-P energy: -12.280 tors. eta vs tors. theta energy: -25.442 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: 5 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -348.562738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.562738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.786251 (E_RNA) where: Base-Base interactions energy: -246.490 where: short stacking energy: -106.915 Base-Backbone interact. energy: 1.004 local terms energy: -103.299852 where: bonds (distance) C4'-P energy: -16.907 bonds (distance) P-C4' energy: -21.720 flat angles C4'-P-C4' energy: -21.662 flat angles P-C4'-P energy: -10.472 tors. eta vs tors. theta energy: -32.539 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: 1 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -342.020322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.020322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.562030 (E_RNA) where: Base-Base interactions energy: -234.292 where: short stacking energy: -107.532 Base-Backbone interact. energy: -0.794 local terms energy: -107.475591 where: bonds (distance) C4'-P energy: -15.553 bonds (distance) P-C4' energy: -21.579 flat angles C4'-P-C4' energy: -22.903 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -29.710 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: 3 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -413.813633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.813633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.281991 (E_RNA) where: Base-Base interactions energy: -282.661 where: short stacking energy: -134.926 Base-Backbone interact. energy: -0.814 local terms energy: -130.807381 where: bonds (distance) C4'-P energy: -19.753 bonds (distance) P-C4' energy: -23.209 flat angles C4'-P-C4' energy: -27.572 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -41.178 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -409.429415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.429415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.475071 (E_RNA) where: Base-Base interactions energy: -275.412 where: short stacking energy: -119.673 Base-Backbone interact. energy: -0.647 local terms energy: -133.416385 where: bonds (distance) C4'-P energy: -23.848 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -25.221 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -37.877 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: 3, replica: 2 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -400.556058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.556058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.822152 (E_RNA) where: Base-Base interactions energy: -267.627 where: short stacking energy: -121.410 Base-Backbone interact. energy: -0.011 local terms energy: -133.184672 where: bonds (distance) C4'-P energy: -24.584 bonds (distance) P-C4' energy: -23.559 flat angles C4'-P-C4' energy: -25.647 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: -41.596 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: 8 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -395.319355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.319355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.528332 (E_RNA) where: Base-Base interactions energy: -269.280 where: short stacking energy: -128.072 Base-Backbone interact. energy: -0.915 local terms energy: -125.333263 where: bonds (distance) C4'-P energy: -22.730 bonds (distance) P-C4' energy: -22.009 flat angles C4'-P-C4' energy: -22.725 flat angles P-C4'-P energy: -16.055 tors. eta vs tors. theta energy: -41.814 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: 7 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -369.829633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.829633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.064036 (E_RNA) where: Base-Base interactions energy: -256.543 where: short stacking energy: -122.634 Base-Backbone interact. energy: -0.057 local terms energy: -113.463639 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -18.766 flat angles C4'-P-C4' energy: -22.062 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: -34.004 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -385.151319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.151319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.559659 (E_RNA) where: Base-Base interactions energy: -265.032 where: short stacking energy: -123.720 Base-Backbone interact. energy: -1.121 local terms energy: -119.406207 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -18.974 flat angles C4'-P-C4' energy: -22.540 flat angles P-C4'-P energy: -17.984 tors. eta vs tors. theta energy: -36.811 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -356.507909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.507909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.909669 (E_RNA) where: Base-Base interactions energy: -252.854 where: short stacking energy: -109.833 Base-Backbone interact. energy: -0.122 local terms energy: -104.933035 where: bonds (distance) C4'-P energy: -19.711 bonds (distance) P-C4' energy: -16.803 flat angles C4'-P-C4' energy: -27.691 flat angles P-C4'-P energy: -9.683 tors. eta vs tors. theta energy: -31.046 Dist. restrs. and SS energy: 1.402 (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: 6 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -345.867658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.867658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.979871 (E_RNA) where: Base-Base interactions energy: -235.733 where: short stacking energy: -99.761 Base-Backbone interact. energy: -0.624 local terms energy: -109.622989 where: bonds (distance) C4'-P energy: -18.647 bonds (distance) P-C4' energy: -23.442 flat angles C4'-P-C4' energy: -25.115 flat angles P-C4'-P energy: -14.346 tors. eta vs tors. theta energy: -28.072 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: 5 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -332.598654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.598654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.804185 (E_RNA) where: Base-Base interactions energy: -220.878 where: short stacking energy: -99.970 Base-Backbone interact. energy: -0.387 local terms energy: -111.539112 where: bonds (distance) C4'-P energy: -24.646 bonds (distance) P-C4' energy: -17.425 flat angles C4'-P-C4' energy: -21.178 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -29.088 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -341.822668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.822668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.513737 (E_RNA) where: Base-Base interactions energy: -247.797 where: short stacking energy: -114.504 Base-Backbone interact. energy: -0.258 local terms energy: -94.459033 where: bonds (distance) C4'-P energy: -12.859 bonds (distance) P-C4' energy: -19.575 flat angles C4'-P-C4' energy: -18.093 flat angles P-C4'-P energy: -9.190 tors. eta vs tors. theta energy: -34.742 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -414.017350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.017350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.346814 (E_RNA) where: Base-Base interactions energy: -283.156 where: short stacking energy: -133.963 Base-Backbone interact. energy: -0.585 local terms energy: -130.605839 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -22.375 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -17.235 tors. eta vs tors. theta energy: -38.849 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -406.133160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.133160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.228598 (E_RNA) where: Base-Base interactions energy: -279.590 where: short stacking energy: -126.233 Base-Backbone interact. energy: -0.007 local terms energy: -126.632145 where: bonds (distance) C4'-P energy: -25.388 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -24.785 flat angles P-C4'-P energy: -14.098 tors. eta vs tors. theta energy: -37.496 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -400.948305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.948305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.147572 (E_RNA) where: Base-Base interactions energy: -280.177 where: short stacking energy: -128.569 Base-Backbone interact. energy: -0.028 local terms energy: -120.942703 where: bonds (distance) C4'-P energy: -14.767 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -27.497 flat angles P-C4'-P energy: -16.814 tors. eta vs tors. theta energy: -36.699 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -397.990693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.990693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.129142 (E_RNA) where: Base-Base interactions energy: -271.864 where: short stacking energy: -126.091 Base-Backbone interact. energy: -0.021 local terms energy: -126.243978 where: bonds (distance) C4'-P energy: -20.941 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -25.944 flat angles P-C4'-P energy: -16.946 tors. eta vs tors. theta energy: -36.051 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -394.530026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.530026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.879786 (E_RNA) where: Base-Base interactions energy: -274.357 where: short stacking energy: -118.459 Base-Backbone interact. energy: -0.061 local terms energy: -120.461873 where: bonds (distance) C4'-P energy: -19.594 bonds (distance) P-C4' energy: -20.730 flat angles C4'-P-C4' energy: -25.946 flat angles P-C4'-P energy: -16.480 tors. eta vs tors. theta energy: -37.712 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -373.606809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.606809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.716518 (E_RNA) where: Base-Base interactions energy: -265.951 where: short stacking energy: -125.204 Base-Backbone interact. energy: -0.158 local terms energy: -107.607484 where: bonds (distance) C4'-P energy: -14.292 bonds (distance) P-C4' energy: -20.039 flat angles C4'-P-C4' energy: -26.973 flat angles P-C4'-P energy: -8.950 tors. eta vs tors. theta energy: -37.354 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: 6 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -383.856536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.856536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.391295 (E_RNA) where: Base-Base interactions energy: -268.126 where: short stacking energy: -120.442 Base-Backbone interact. energy: -0.084 local terms energy: -116.181437 where: bonds (distance) C4'-P energy: -13.833 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -27.596 flat angles P-C4'-P energy: -15.565 tors. eta vs tors. theta energy: -36.347 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -349.191687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.191687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.540365 (E_RNA) where: Base-Base interactions energy: -234.660 where: short stacking energy: -106.003 Base-Backbone interact. energy: -0.901 local terms energy: -113.978969 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -24.241 flat angles C4'-P-C4' energy: -24.162 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -26.003 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: 1 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -342.210314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.210314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.531643 (E_RNA) where: Base-Base interactions energy: -230.083 where: short stacking energy: -101.659 Base-Backbone interact. energy: -0.261 local terms energy: -112.188042 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -25.788 flat angles C4'-P-C4' energy: -21.044 flat angles P-C4'-P energy: -12.427 tors. eta vs tors. theta energy: -26.946 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -302.648544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.648544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.067932 (E_RNA) where: Base-Base interactions energy: -210.437 where: short stacking energy: -76.087 Base-Backbone interact. energy: -0.821 local terms energy: -91.809668 where: bonds (distance) C4'-P energy: -8.532 bonds (distance) P-C4' energy: -18.477 flat angles C4'-P-C4' energy: -22.515 flat angles P-C4'-P energy: -15.780 tors. eta vs tors. theta energy: -26.504 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: 1, replica: 3 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -416.404684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.404684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.510705 (E_RNA) where: Base-Base interactions energy: -283.320 where: short stacking energy: -123.443 Base-Backbone interact. energy: -0.190 local terms energy: -133.001148 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -22.973 flat angles C4'-P-C4' energy: -27.261 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -37.238 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: 10 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -412.275188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.275188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.660747 (E_RNA) where: Base-Base interactions energy: -279.230 where: short stacking energy: -126.558 Base-Backbone interact. energy: -1.063 local terms energy: -132.367181 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -22.284 flat angles C4'-P-C4' energy: -26.804 flat angles P-C4'-P energy: -16.381 tors. eta vs tors. theta energy: -40.208 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -400.987950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.987950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.155370 (E_RNA) where: Base-Base interactions energy: -274.444 where: short stacking energy: -114.436 Base-Backbone interact. energy: -0.216 local terms energy: -126.494814 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -25.039 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -38.816 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: 4 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -397.161113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.161113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.425468 (E_RNA) where: Base-Base interactions energy: -267.211 where: short stacking energy: -117.887 Base-Backbone interact. energy: -0.252 local terms energy: -129.961911 where: bonds (distance) C4'-P energy: -19.587 bonds (distance) P-C4' energy: -23.679 flat angles C4'-P-C4' energy: -26.717 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -40.790 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -386.567232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.567232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.769886 (E_RNA) where: Base-Base interactions energy: -263.946 where: short stacking energy: -109.952 Base-Backbone interact. energy: -0.629 local terms energy: -122.194861 where: bonds (distance) C4'-P energy: -17.536 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -25.346 flat angles P-C4'-P energy: -17.679 tors. eta vs tors. theta energy: -36.226 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -380.251605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.251605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.744568 (E_RNA) where: Base-Base interactions energy: -260.153 where: short stacking energy: -105.581 Base-Backbone interact. energy: -1.138 local terms energy: -119.453448 where: bonds (distance) C4'-P energy: -20.158 bonds (distance) P-C4' energy: -27.379 flat angles C4'-P-C4' energy: -24.341 flat angles P-C4'-P energy: -17.129 tors. eta vs tors. theta energy: -30.446 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -353.717738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.717738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.842680 (E_RNA) where: Base-Base interactions energy: -243.279 where: short stacking energy: -104.311 Base-Backbone interact. energy: -0.167 local terms energy: -110.397110 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -20.726 flat angles P-C4'-P energy: -11.500 tors. eta vs tors. theta energy: -30.194 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: 9 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -371.602185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.602185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.830239 (E_RNA) where: Base-Base interactions energy: -257.287 where: short stacking energy: -124.685 Base-Backbone interact. energy: -0.051 local terms energy: -114.492640 where: bonds (distance) C4'-P energy: -13.541 bonds (distance) P-C4' energy: -19.653 flat angles C4'-P-C4' energy: -27.255 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -35.352 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -343.172554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.172554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.213077 (E_RNA) where: Base-Base interactions energy: -221.865 where: short stacking energy: -94.582 Base-Backbone interact. energy: -0.293 local terms energy: -121.054308 where: bonds (distance) C4'-P energy: -22.142 bonds (distance) P-C4' energy: -19.915 flat angles C4'-P-C4' energy: -26.966 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -30.622 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: 5 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -317.239835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.239835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.315740 (E_RNA) where: Base-Base interactions energy: -221.583 where: short stacking energy: -94.880 Base-Backbone interact. energy: -0.013 local terms energy: -95.719953 where: bonds (distance) C4'-P energy: -9.966 bonds (distance) P-C4' energy: -25.795 flat angles C4'-P-C4' energy: -22.563 flat angles P-C4'-P energy: -7.347 tors. eta vs tors. theta energy: -30.048 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -414.297382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.297382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.561458 (E_RNA) where: Base-Base interactions energy: -287.859 where: short stacking energy: -129.243 Base-Backbone interact. energy: -0.219 local terms energy: -126.483244 where: bonds (distance) C4'-P energy: -21.947 bonds (distance) P-C4' energy: -23.792 flat angles C4'-P-C4' energy: -28.362 flat angles P-C4'-P energy: -13.360 tors. eta vs tors. theta energy: -39.023 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -420.546007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.546007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.627256 (E_RNA) where: Base-Base interactions energy: -285.468 where: short stacking energy: -124.736 Base-Backbone interact. energy: -0.092 local terms energy: -135.066830 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -22.702 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -36.969 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: 2 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -394.349253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.349253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.526936 (E_RNA) where: Base-Base interactions energy: -268.674 where: short stacking energy: -114.040 Base-Backbone interact. energy: -0.059 local terms energy: -125.793775 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -24.394 flat angles C4'-P-C4' energy: -24.920 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: -35.208 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: 4, replica: 4 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -373.603709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.603709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.090594 (E_RNA) where: Base-Base interactions energy: -251.781 where: short stacking energy: -110.943 Base-Backbone interact. energy: -0.056 local terms energy: -122.253767 where: bonds (distance) C4'-P energy: -18.192 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -24.153 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: -33.986 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -390.969296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.969296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.324123 (E_RNA) where: Base-Base interactions energy: -267.195 where: short stacking energy: -125.760 Base-Backbone interact. energy: -0.211 local terms energy: -123.918139 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -20.651 flat angles C4'-P-C4' energy: -19.508 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -41.053 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -364.393509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.393509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.436541 (E_RNA) where: Base-Base interactions energy: -245.674 where: short stacking energy: -118.251 Base-Backbone interact. energy: 0.101 local terms energy: -118.863616 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -20.315 flat angles C4'-P-C4' energy: -26.178 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -32.438 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: 416 Temperature: 1.200000 Total energy: -381.593190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.593190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.206088 (E_RNA) where: Base-Base interactions energy: -259.036 where: short stacking energy: -124.011 Base-Backbone interact. energy: -0.111 local terms energy: -123.059222 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -27.326 flat angles P-C4'-P energy: -7.886 tors. eta vs tors. theta energy: -39.014 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -338.443108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.443108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.514243 (E_RNA) where: Base-Base interactions energy: -235.508 where: short stacking energy: -105.088 Base-Backbone interact. energy: 0.347 local terms energy: -103.353084 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -16.834 flat angles C4'-P-C4' energy: -22.973 flat angles P-C4'-P energy: -14.813 tors. eta vs tors. theta energy: -28.165 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: 1 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -356.399322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.399322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.942964 (E_RNA) where: Base-Base interactions energy: -242.770 where: short stacking energy: -113.996 Base-Backbone interact. energy: -0.077 local terms energy: -114.095987 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -20.085 flat angles C4'-P-C4' energy: -17.480 flat angles P-C4'-P energy: -15.688 tors. eta vs tors. theta energy: -35.461 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: 10, replica: 5 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -313.379535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.379535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.429897 (E_RNA) where: Base-Base interactions energy: -219.749 where: short stacking energy: -87.413 Base-Backbone interact. energy: 0.362 local terms energy: -94.042268 where: bonds (distance) C4'-P energy: -18.898 bonds (distance) P-C4' energy: -17.798 flat angles C4'-P-C4' energy: -24.633 flat angles P-C4'-P energy: -13.620 tors. eta vs tors. theta energy: -19.093 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: 1, replica: 10 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -417.868865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.868865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.305510 (E_RNA) where: Base-Base interactions energy: -282.042 where: short stacking energy: -128.591 Base-Backbone interact. energy: -0.594 local terms energy: -135.669023 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -23.693 flat angles C4'-P-C4' energy: -28.350 flat angles P-C4'-P energy: -15.550 tors. eta vs tors. theta energy: -42.106 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: 2, replica: 3 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -410.859980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.859980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.399400 (E_RNA) where: Base-Base interactions energy: -290.060 where: short stacking energy: -135.851 Base-Backbone interact. energy: -1.331 local terms energy: -120.008778 where: bonds (distance) C4'-P energy: -13.639 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -17.056 tors. eta vs tors. theta energy: -35.389 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -390.485194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.485194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.719132 (E_RNA) where: Base-Base interactions energy: -270.169 where: short stacking energy: -107.544 Base-Backbone interact. energy: -0.219 local terms energy: -120.331233 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -21.618 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -18.051 tors. eta vs tors. theta energy: -30.181 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: 8 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -391.347762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.347762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.595689 (E_RNA) where: Base-Base interactions energy: -264.168 where: short stacking energy: -120.845 Base-Backbone interact. energy: -0.035 local terms energy: -127.392897 where: bonds (distance) C4'-P energy: -22.241 bonds (distance) P-C4' energy: -26.410 flat angles C4'-P-C4' energy: -25.535 flat angles P-C4'-P energy: -18.715 tors. eta vs tors. theta energy: -34.493 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: 4 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -372.503321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.503321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.841070 (E_RNA) where: Base-Base interactions energy: -255.302 where: short stacking energy: -112.456 Base-Backbone interact. energy: -0.983 local terms energy: -116.556197 where: bonds (distance) C4'-P energy: -20.755 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -22.664 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -28.570 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -372.800190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.800190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.943248 (E_RNA) where: Base-Base interactions energy: -256.668 where: short stacking energy: -115.967 Base-Backbone interact. energy: -0.231 local terms energy: -116.043908 where: bonds (distance) C4'-P energy: -14.982 bonds (distance) P-C4' energy: -23.801 flat angles C4'-P-C4' energy: -23.191 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -33.834 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: 6 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -355.282043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.282043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.440080 (E_RNA) where: Base-Base interactions energy: -239.534 where: short stacking energy: -104.086 Base-Backbone interact. energy: 0.169 local terms energy: -116.074687 where: bonds (distance) C4'-P energy: -18.742 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -27.645 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: -26.928 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: 8, replica: 1 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -353.289238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.289238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.431021 (E_RNA) where: Base-Base interactions energy: -246.007 where: short stacking energy: -102.020 Base-Backbone interact. energy: -0.685 local terms energy: -106.738927 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -20.785 flat angles C4'-P-C4' energy: -19.073 flat angles P-C4'-P energy: -10.099 tors. eta vs tors. theta energy: -30.372 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -332.653250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.653250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.260375 (E_RNA) where: Base-Base interactions energy: -220.341 where: short stacking energy: -100.532 Base-Backbone interact. energy: -0.082 local terms energy: -112.837287 where: bonds (distance) C4'-P energy: -17.232 bonds (distance) P-C4' energy: -20.305 flat angles C4'-P-C4' energy: -20.639 flat angles P-C4'-P energy: -18.901 tors. eta vs tors. theta energy: -35.761 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -333.726596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.726596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.838697 (E_RNA) where: Base-Base interactions energy: -233.258 where: short stacking energy: -86.389 Base-Backbone interact. energy: 0.750 local terms energy: -101.330723 where: bonds (distance) C4'-P energy: -12.490 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -17.801 flat angles P-C4'-P energy: -18.920 tors. eta vs tors. theta energy: -26.893 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: 1, replica: 3 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -418.436655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.436655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.520795 (E_RNA) where: Base-Base interactions energy: -279.283 where: short stacking energy: -123.890 Base-Backbone interact. energy: -0.004 local terms energy: -139.234327 where: bonds (distance) C4'-P energy: -25.979 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -28.774 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -36.453 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: 418 Temperature: 0.950000 Total energy: -403.532039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.532039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.783336 (E_RNA) where: Base-Base interactions energy: -281.590 where: short stacking energy: -123.540 Base-Backbone interact. energy: -0.123 local terms energy: -122.070347 where: bonds (distance) C4'-P energy: -15.247 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -25.973 flat angles P-C4'-P energy: -18.653 tors. eta vs tors. theta energy: -35.270 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -404.258456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.258456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.392804 (E_RNA) where: Base-Base interactions energy: -268.841 where: short stacking energy: -121.805 Base-Backbone interact. energy: -0.006 local terms energy: -135.545551 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -24.872 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -39.051 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: 8 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -395.200480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.200480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.367295 (E_RNA) where: Base-Base interactions energy: -272.011 where: short stacking energy: -122.345 Base-Backbone interact. energy: -0.248 local terms energy: -123.108754 where: bonds (distance) C4'-P energy: -17.972 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -25.957 flat angles P-C4'-P energy: -15.445 tors. eta vs tors. theta energy: -37.931 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: 9 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -378.922941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.922941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.171674 (E_RNA) where: Base-Base interactions energy: -253.452 where: short stacking energy: -109.915 Base-Backbone interact. energy: -0.108 local terms energy: -125.612005 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -21.416 flat angles C4'-P-C4' energy: -25.094 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -31.669 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -385.371333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.371333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.515076 (E_RNA) where: Base-Base interactions energy: -268.714 where: short stacking energy: -124.254 Base-Backbone interact. energy: 1.154 local terms energy: -117.954677 where: bonds (distance) C4'-P energy: -23.727 bonds (distance) P-C4' energy: -21.155 flat angles C4'-P-C4' energy: -23.790 flat angles P-C4'-P energy: -15.221 tors. eta vs tors. theta energy: -34.062 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: 6 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -365.040341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.040341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.292613 (E_RNA) where: Base-Base interactions energy: -253.833 where: short stacking energy: -106.865 Base-Backbone interact. energy: -0.445 local terms energy: -111.014518 where: bonds (distance) C4'-P energy: -19.808 bonds (distance) P-C4' energy: -18.825 flat angles C4'-P-C4' energy: -22.813 flat angles P-C4'-P energy: -16.281 tors. eta vs tors. theta energy: -33.288 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -359.744044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.744044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.897355 (E_RNA) where: Base-Base interactions energy: -249.925 where: short stacking energy: -114.505 Base-Backbone interact. energy: -0.480 local terms energy: -109.492323 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -16.364 flat angles C4'-P-C4' energy: -22.024 flat angles P-C4'-P energy: -14.330 tors. eta vs tors. theta energy: -33.603 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -326.123142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.123142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.837868 (E_RNA) where: Base-Base interactions energy: -227.374 where: short stacking energy: -91.756 Base-Backbone interact. energy: -0.841 local terms energy: -98.622672 where: bonds (distance) C4'-P energy: -12.852 bonds (distance) P-C4' energy: -24.588 flat angles C4'-P-C4' energy: -20.501 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -20.747 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -318.879308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.879308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.948486 (E_RNA) where: Base-Base interactions energy: -218.879 where: short stacking energy: -97.817 Base-Backbone interact. energy: -0.346 local terms energy: -99.723289 where: bonds (distance) C4'-P energy: -19.699 bonds (distance) P-C4' energy: -15.879 flat angles C4'-P-C4' energy: -24.438 flat angles P-C4'-P energy: -12.530 tors. eta vs tors. theta energy: -27.177 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: 3 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -410.286833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.286833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.460415 (E_RNA) where: Base-Base interactions energy: -280.730 where: short stacking energy: -122.197 Base-Backbone interact. energy: -0.548 local terms energy: -129.182409 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -22.384 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -16.473 tors. eta vs tors. theta energy: -36.291 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: 2 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -412.826518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.826518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.956659 (E_RNA) where: Base-Base interactions energy: -283.866 where: short stacking energy: -130.938 Base-Backbone interact. energy: -0.002 local terms energy: -129.088306 where: bonds (distance) C4'-P energy: -20.266 bonds (distance) P-C4' energy: -22.438 flat angles C4'-P-C4' energy: -28.434 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -37.126 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: 10 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -394.120562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.120562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.369568 (E_RNA) where: Base-Base interactions energy: -266.742 where: short stacking energy: -117.709 Base-Backbone interact. energy: -0.158 local terms energy: -127.469617 where: bonds (distance) C4'-P energy: -16.133 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -27.940 flat angles P-C4'-P energy: -16.635 tors. eta vs tors. theta energy: -39.422 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -400.907527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.907527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.956756 (E_RNA) where: Base-Base interactions energy: -268.996 where: short stacking energy: -122.572 Base-Backbone interact. energy: -0.008 local terms energy: -131.953355 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -20.010 flat angles C4'-P-C4' energy: -25.712 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -40.439 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -359.945554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.945554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.194408 (E_RNA) where: Base-Base interactions energy: -253.541 where: short stacking energy: -112.622 Base-Backbone interact. energy: -0.294 local terms energy: -106.359497 where: bonds (distance) C4'-P energy: -24.022 bonds (distance) P-C4' energy: -10.134 flat angles C4'-P-C4' energy: -25.232 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -29.354 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -364.495919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.495919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.680177 (E_RNA) where: Base-Base interactions energy: -245.196 where: short stacking energy: -108.423 Base-Backbone interact. energy: -0.549 local terms energy: -118.935847 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -24.724 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -13.236 tors. eta vs tors. theta energy: -28.607 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: 4 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -352.945666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.945666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.124640 (E_RNA) where: Base-Base interactions energy: -237.878 where: short stacking energy: -111.051 Base-Backbone interact. energy: -0.180 local terms energy: -115.066276 where: bonds (distance) C4'-P energy: -18.985 bonds (distance) P-C4' energy: -21.636 flat angles C4'-P-C4' energy: -26.514 flat angles P-C4'-P energy: -18.371 tors. eta vs tors. theta energy: -29.561 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: 1 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -353.850967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.850967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.067687 (E_RNA) where: Base-Base interactions energy: -241.229 where: short stacking energy: -106.539 Base-Backbone interact. energy: -0.296 local terms energy: -112.542948 where: bonds (distance) C4'-P energy: -19.039 bonds (distance) P-C4' energy: -22.630 flat angles C4'-P-C4' energy: -24.209 flat angles P-C4'-P energy: -15.573 tors. eta vs tors. theta energy: -31.090 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -329.003292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.003292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.716670 (E_RNA) where: Base-Base interactions energy: -224.616 where: short stacking energy: -98.658 Base-Backbone interact. energy: -0.511 local terms energy: -104.589618 where: bonds (distance) C4'-P energy: -10.364 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -21.421 flat angles P-C4'-P energy: -17.223 tors. eta vs tors. theta energy: -30.624 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -339.802410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.802410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.279694 (E_RNA) where: Base-Base interactions energy: -252.408 where: short stacking energy: -113.570 Base-Backbone interact. energy: -0.024 local terms energy: -87.847540 where: bonds (distance) C4'-P energy: -14.526 bonds (distance) P-C4' energy: -4.172 flat angles C4'-P-C4' energy: -25.747 flat angles P-C4'-P energy: -11.224 tors. eta vs tors. theta energy: -32.178 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -417.541856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.541856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.738327 (E_RNA) where: Base-Base interactions energy: -281.337 where: short stacking energy: -127.805 Base-Backbone interact. energy: -0.067 local terms energy: -136.333524 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: -37.290 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -410.422831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.422831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.571850 (E_RNA) where: Base-Base interactions energy: -282.041 where: short stacking energy: -131.309 Base-Backbone interact. energy: -0.009 local terms energy: -128.521937 where: bonds (distance) C4'-P energy: -20.395 bonds (distance) P-C4' energy: -24.140 flat angles C4'-P-C4' energy: -26.251 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -38.648 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -403.055735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.055735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.208393 (E_RNA) where: Base-Base interactions energy: -279.273 where: short stacking energy: -126.137 Base-Backbone interact. energy: -0.148 local terms energy: -123.786822 where: bonds (distance) C4'-P energy: -22.406 bonds (distance) P-C4' energy: -24.454 flat angles C4'-P-C4' energy: -21.362 flat angles P-C4'-P energy: -18.807 tors. eta vs tors. theta energy: -36.759 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: 10 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -384.231051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.231051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.353635 (E_RNA) where: Base-Base interactions energy: -263.555 where: short stacking energy: -112.583 Base-Backbone interact. energy: -0.692 local terms energy: -120.106993 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -28.114 flat angles C4'-P-C4' energy: -19.350 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -32.536 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: 6 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -365.702140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.702140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.810916 (E_RNA) where: Base-Base interactions energy: -250.617 where: short stacking energy: -110.836 Base-Backbone interact. energy: -0.916 local terms energy: -114.277135 where: bonds (distance) C4'-P energy: -23.376 bonds (distance) P-C4' energy: -17.183 flat angles C4'-P-C4' energy: -22.454 flat angles P-C4'-P energy: -17.481 tors. eta vs tors. theta energy: -33.784 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: 9 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -372.261854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.261854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.454280 (E_RNA) where: Base-Base interactions energy: -253.987 where: short stacking energy: -114.350 Base-Backbone interact. energy: -0.282 local terms energy: -118.184827 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -21.033 flat angles C4'-P-C4' energy: -24.622 flat angles P-C4'-P energy: -14.354 tors. eta vs tors. theta energy: -33.121 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: 420 Temperature: 1.200000 Total energy: -366.137640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.137640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.118944 (E_RNA) where: Base-Base interactions energy: -242.947 where: short stacking energy: -118.678 Base-Backbone interact. energy: -0.003 local terms energy: -124.168734 where: bonds (distance) C4'-P energy: -20.672 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -24.647 flat angles P-C4'-P energy: -17.616 tors. eta vs tors. theta energy: -35.112 Dist. restrs. and SS energy: 0.981 (S_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: 420 Temperature: 1.250000 Total energy: -352.723445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.723445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.196793 (E_RNA) where: Base-Base interactions energy: -243.726 where: short stacking energy: -111.234 Base-Backbone interact. energy: -0.208 local terms energy: -109.262358 where: bonds (distance) C4'-P energy: -17.704 bonds (distance) P-C4' energy: -22.622 flat angles C4'-P-C4' energy: -23.741 flat angles P-C4'-P energy: -11.272 tors. eta vs tors. theta energy: -33.923 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: 9, replica: 7 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -365.365338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.365338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.523267 (E_RNA) where: Base-Base interactions energy: -244.186 where: short stacking energy: -108.175 Base-Backbone interact. energy: -0.210 local terms energy: -121.126946 where: bonds (distance) C4'-P energy: -19.063 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -27.391 flat angles P-C4'-P energy: -16.338 tors. eta vs tors. theta energy: -34.144 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: 5 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -323.427841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.427841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.229492 (E_RNA) where: Base-Base interactions energy: -233.609 where: short stacking energy: -88.109 Base-Backbone interact. energy: -0.463 local terms energy: -91.157575 where: bonds (distance) C4'-P energy: -15.705 bonds (distance) P-C4' energy: -18.015 flat angles C4'-P-C4' energy: -18.744 flat angles P-C4'-P energy: -9.853 tors. eta vs tors. theta energy: -28.841 Dist. restrs. and SS energy: 1.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -422.663694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.663694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.717834 (E_RNA) where: Base-Base interactions energy: -283.689 where: short stacking energy: -134.687 Base-Backbone interact. energy: -0.171 local terms energy: -138.858383 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -25.029 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -40.622 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: 421 Temperature: 0.950000 Total energy: -414.643603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.643603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.767162 (E_RNA) where: Base-Base interactions energy: -284.297 where: short stacking energy: -131.591 Base-Backbone interact. energy: -0.044 local terms energy: -130.426271 where: bonds (distance) C4'-P energy: -21.004 bonds (distance) P-C4' energy: -22.999 flat angles C4'-P-C4' energy: -26.878 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -37.624 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: 421 Temperature: 1.000000 Total energy: -416.149821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.149821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.322646 (E_RNA) where: Base-Base interactions energy: -280.177 where: short stacking energy: -118.705 Base-Backbone interact. energy: 0.145 local terms energy: -136.289819 where: bonds (distance) C4'-P energy: -25.980 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -27.781 flat angles P-C4'-P energy: -18.405 tors. eta vs tors. theta energy: -39.839 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: 6 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -372.972605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.972605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.164763 (E_RNA) where: Base-Base interactions energy: -261.839 where: short stacking energy: -105.342 Base-Backbone interact. energy: -0.441 local terms energy: -110.884933 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -17.868 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -12.855 tors. eta vs tors. theta energy: -28.698 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -376.197491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.197491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.356806 (E_RNA) where: Base-Base interactions energy: -250.782 where: short stacking energy: -114.165 Base-Backbone interact. energy: 1.228 local terms energy: -126.802948 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -18.149 tors. eta vs tors. theta energy: -31.056 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: 4 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -388.088506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.088506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.300068 (E_RNA) where: Base-Base interactions energy: -266.536 where: short stacking energy: -120.018 Base-Backbone interact. energy: -0.049 local terms energy: -121.714785 where: bonds (distance) C4'-P energy: -20.185 bonds (distance) P-C4' energy: -18.718 flat angles C4'-P-C4' energy: -23.118 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: -40.862 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: 9 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -370.720773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.720773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.821877 (E_RNA) where: Base-Base interactions energy: -260.929 where: short stacking energy: -112.188 Base-Backbone interact. energy: -0.781 local terms energy: -109.111876 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -13.716 flat angles C4'-P-C4' energy: -24.496 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: -29.768 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: 7 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -357.803695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.803695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.579110 (E_RNA) where: Base-Base interactions energy: -240.398 where: short stacking energy: -103.056 Base-Backbone interact. energy: -0.076 local terms energy: -118.105352 where: bonds (distance) C4'-P energy: -23.143 bonds (distance) P-C4' energy: -23.884 flat angles C4'-P-C4' energy: -23.525 flat angles P-C4'-P energy: -17.339 tors. eta vs tors. theta energy: -30.214 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -339.866903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.866903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.534559 (E_RNA) where: Base-Base interactions energy: -221.581 where: short stacking energy: -94.514 Base-Backbone interact. energy: -0.303 local terms energy: -118.649838 where: bonds (distance) C4'-P energy: -21.151 bonds (distance) P-C4' energy: -24.211 flat angles C4'-P-C4' energy: -25.800 flat angles P-C4'-P energy: -18.580 tors. eta vs tors. theta energy: -28.907 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -335.849962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.849962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.714736 (E_RNA) where: Base-Base interactions energy: -229.834 where: short stacking energy: -113.440 Base-Backbone interact. energy: -0.042 local terms energy: -106.838374 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -16.967 flat angles C4'-P-C4' energy: -21.810 flat angles P-C4'-P energy: -8.954 tors. eta vs tors. theta energy: -35.485 Dist. restrs. and SS energy: 0.865 (S_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: -412.990118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.990118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.128387 (E_RNA) where: Base-Base interactions energy: -290.500 where: short stacking energy: -131.853 Base-Backbone interact. energy: -0.010 local terms energy: -122.618051 where: bonds (distance) C4'-P energy: -21.052 bonds (distance) P-C4' energy: -21.699 flat angles C4'-P-C4' energy: -25.895 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -34.825 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -410.828995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.828995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.148237 (E_RNA) where: Base-Base interactions energy: -282.922 where: short stacking energy: -134.879 Base-Backbone interact. energy: -0.088 local terms energy: -128.137963 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -21.238 flat angles C4'-P-C4' energy: -26.390 flat angles P-C4'-P energy: -16.633 tors. eta vs tors. theta energy: -39.207 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -398.440741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.440741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.759697 (E_RNA) where: Base-Base interactions energy: -279.751 where: short stacking energy: -121.793 Base-Backbone interact. energy: -0.014 local terms energy: -118.994658 where: bonds (distance) C4'-P energy: -12.096 bonds (distance) P-C4' energy: -21.396 flat angles C4'-P-C4' energy: -25.273 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -39.279 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -380.521717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.521717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.614444 (E_RNA) where: Base-Base interactions energy: -252.609 where: short stacking energy: -115.549 Base-Backbone interact. energy: -1.458 local terms energy: -126.547101 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -25.570 flat angles P-C4'-P energy: -15.573 tors. eta vs tors. theta energy: -34.089 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: 4 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -394.617348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.617348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.825500 (E_RNA) where: Base-Base interactions energy: -267.564 where: short stacking energy: -126.679 Base-Backbone interact. energy: -0.291 local terms energy: -126.970520 where: bonds (distance) C4'-P energy: -20.227 bonds (distance) P-C4' energy: -20.952 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -17.715 tors. eta vs tors. theta energy: -39.463 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: 422 Temperature: 1.150000 Total energy: -365.224217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.224217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.712403 (E_RNA) where: Base-Base interactions energy: -240.142 where: short stacking energy: -113.214 Base-Backbone interact. energy: -0.485 local terms energy: -125.086346 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -25.540 flat angles C4'-P-C4' energy: -25.612 flat angles P-C4'-P energy: -17.217 tors. eta vs tors. theta energy: -34.392 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -352.708583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.708583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.011764 (E_RNA) where: Base-Base interactions energy: -229.551 where: short stacking energy: -107.084 Base-Backbone interact. energy: -0.304 local terms energy: -123.157014 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -25.938 flat angles P-C4'-P energy: -16.455 tors. eta vs tors. theta energy: -33.193 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: 422 Temperature: 1.250000 Total energy: -353.292542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.292542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.372064 (E_RNA) where: Base-Base interactions energy: -242.258 where: short stacking energy: -105.603 Base-Backbone interact. energy: -0.670 local terms energy: -110.444126 where: bonds (distance) C4'-P energy: -19.636 bonds (distance) P-C4' energy: -18.617 flat angles C4'-P-C4' energy: -25.031 flat angles P-C4'-P energy: -16.300 tors. eta vs tors. theta energy: -30.860 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: 5 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -350.343682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.343682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.378742 (E_RNA) where: Base-Base interactions energy: -250.242 where: short stacking energy: -112.223 Base-Backbone interact. energy: -0.921 local terms energy: -99.215637 where: bonds (distance) C4'-P energy: -17.898 bonds (distance) P-C4' energy: -17.161 flat angles C4'-P-C4' energy: -18.989 flat angles P-C4'-P energy: -11.643 tors. eta vs tors. theta energy: -33.525 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: 10, replica: 1 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -331.800932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.800932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.013779 (E_RNA) where: Base-Base interactions energy: -228.671 where: short stacking energy: -98.750 Base-Backbone interact. energy: 0.523 local terms energy: -103.866139 where: bonds (distance) C4'-P energy: -25.632 bonds (distance) P-C4' energy: -16.962 flat angles C4'-P-C4' energy: -21.622 flat angles P-C4'-P energy: -12.910 tors. eta vs tors. theta energy: -26.740 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -414.720933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.720933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.850876 (E_RNA) where: Base-Base interactions energy: -287.037 where: short stacking energy: -125.925 Base-Backbone interact. energy: -1.056 local terms energy: -126.758090 where: bonds (distance) C4'-P energy: -24.448 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -23.013 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -35.558 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: 2 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -413.581874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.581874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.686007 (E_RNA) where: Base-Base interactions energy: -278.958 where: short stacking energy: -123.657 Base-Backbone interact. energy: -0.507 local terms energy: -134.220848 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -22.687 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -35.752 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -405.846942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.846942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.972147 (E_RNA) where: Base-Base interactions energy: -281.201 where: short stacking energy: -125.922 Base-Backbone interact. energy: -0.721 local terms energy: -124.049765 where: bonds (distance) C4'-P energy: -20.957 bonds (distance) P-C4' energy: -21.412 flat angles C4'-P-C4' energy: -23.623 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -39.373 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -409.680049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.680049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.767228 (E_RNA) where: Base-Base interactions energy: -275.253 where: short stacking energy: -120.806 Base-Backbone interact. energy: -0.001 local terms energy: -134.513654 where: bonds (distance) C4'-P energy: -20.287 bonds (distance) P-C4' energy: -21.183 flat angles C4'-P-C4' energy: -28.957 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -39.474 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: 6 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -392.674133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.674133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.794247 (E_RNA) where: Base-Base interactions energy: -268.423 where: short stacking energy: -116.795 Base-Backbone interact. energy: -0.680 local terms energy: -123.690551 where: bonds (distance) C4'-P energy: -21.016 bonds (distance) P-C4' energy: -22.612 flat angles C4'-P-C4' energy: -26.705 flat angles P-C4'-P energy: -17.642 tors. eta vs tors. theta energy: -35.715 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: 9 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -373.877648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.877648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.889559 (E_RNA) where: Base-Base interactions energy: -260.535 where: short stacking energy: -114.996 Base-Backbone interact. energy: -1.427 local terms energy: -111.927859 where: bonds (distance) C4'-P energy: -16.476 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -22.318 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -30.288 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: 10 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -347.694723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.694723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.764658 (E_RNA) where: Base-Base interactions energy: -244.697 where: short stacking energy: -106.292 Base-Backbone interact. energy: 1.432 local terms energy: -104.499995 where: bonds (distance) C4'-P energy: -16.949 bonds (distance) P-C4' energy: -20.257 flat angles C4'-P-C4' energy: -23.464 flat angles P-C4'-P energy: -16.028 tors. eta vs tors. theta energy: -27.802 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -344.037088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.037088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.026741 (E_RNA) where: Base-Base interactions energy: -242.927 where: short stacking energy: -101.477 Base-Backbone interact. energy: 1.815 local terms energy: -103.914104 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -14.516 flat angles C4'-P-C4' energy: -20.714 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -28.223 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -351.595053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.595053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.716425 (E_RNA) where: Base-Base interactions energy: -239.471 where: short stacking energy: -106.475 Base-Backbone interact. energy: -0.355 local terms energy: -111.890698 where: bonds (distance) C4'-P energy: -22.163 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -27.232 flat angles P-C4'-P energy: -13.538 tors. eta vs tors. theta energy: -34.059 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: 1 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -323.622677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.622677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.870202 (E_RNA) where: Base-Base interactions energy: -223.259 where: short stacking energy: -87.532 Base-Backbone interact. energy: -0.029 local terms energy: -100.582782 where: bonds (distance) C4'-P energy: -20.574 bonds (distance) P-C4' energy: -18.460 flat angles C4'-P-C4' energy: -21.433 flat angles P-C4'-P energy: -12.565 tors. eta vs tors. theta energy: -27.551 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: 1, replica: 8 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -416.084305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.084305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.399006 (E_RNA) where: Base-Base interactions energy: -286.941 where: short stacking energy: -126.180 Base-Backbone interact. energy: -0.441 local terms energy: -129.016664 where: bonds (distance) C4'-P energy: -23.458 bonds (distance) P-C4' energy: -26.521 flat angles C4'-P-C4' energy: -24.068 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -34.806 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: 2 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -414.017323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.017323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.092436 (E_RNA) where: Base-Base interactions energy: -285.161 where: short stacking energy: -125.020 Base-Backbone interact. energy: -0.497 local terms energy: -128.434337 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -23.193 flat angles C4'-P-C4' energy: -24.867 flat angles P-C4'-P energy: -16.970 tors. eta vs tors. theta energy: -36.499 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: 4 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -401.499657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.499657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.626816 (E_RNA) where: Base-Base interactions energy: -277.428 where: short stacking energy: -121.932 Base-Backbone interact. energy: -0.103 local terms energy: -124.095893 where: bonds (distance) C4'-P energy: -26.327 bonds (distance) P-C4' energy: -14.805 flat angles C4'-P-C4' energy: -28.620 flat angles P-C4'-P energy: -16.832 tors. eta vs tors. theta energy: -37.511 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -397.007914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.007914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.160261 (E_RNA) where: Base-Base interactions energy: -281.889 where: short stacking energy: -116.467 Base-Backbone interact. energy: -0.457 local terms energy: -114.814740 where: bonds (distance) C4'-P energy: -18.702 bonds (distance) P-C4' energy: -22.503 flat angles C4'-P-C4' energy: -22.166 flat angles P-C4'-P energy: -17.169 tors. eta vs tors. theta energy: -34.276 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: 6 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -377.716734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.716734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.794862 (E_RNA) where: Base-Base interactions energy: -259.825 where: short stacking energy: -118.162 Base-Backbone interact. energy: -0.964 local terms energy: -117.005857 where: bonds (distance) C4'-P energy: -20.369 bonds (distance) P-C4' energy: -21.832 flat angles C4'-P-C4' energy: -24.763 flat angles P-C4'-P energy: -17.684 tors. eta vs tors. theta energy: -32.359 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: 9 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -380.154870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.154870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.294941 (E_RNA) where: Base-Base interactions energy: -272.069 where: short stacking energy: -122.591 Base-Backbone interact. energy: -0.063 local terms energy: -108.162278 where: bonds (distance) C4'-P energy: -17.237 bonds (distance) P-C4' energy: -19.033 flat angles C4'-P-C4' energy: -20.470 flat angles P-C4'-P energy: -18.373 tors. eta vs tors. theta energy: -33.050 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: 10 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -356.399831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.399831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.577200 (E_RNA) where: Base-Base interactions energy: -243.179 where: short stacking energy: -106.838 Base-Backbone interact. energy: -0.001 local terms energy: -113.396522 where: bonds (distance) C4'-P energy: -15.666 bonds (distance) P-C4' energy: -20.460 flat angles C4'-P-C4' energy: -23.070 flat angles P-C4'-P energy: -15.321 tors. eta vs tors. theta energy: -38.880 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: 5 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -351.576090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.576090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.309784 (E_RNA) where: Base-Base interactions energy: -243.858 where: short stacking energy: -105.726 Base-Backbone interact. energy: -0.145 local terms energy: -108.305872 where: bonds (distance) C4'-P energy: -19.979 bonds (distance) P-C4' energy: -16.603 flat angles C4'-P-C4' energy: -24.510 flat angles P-C4'-P energy: -15.993 tors. eta vs tors. theta energy: -31.220 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -368.995146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.995146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.141915 (E_RNA) where: Base-Base interactions energy: -259.066 where: short stacking energy: -116.604 Base-Backbone interact. energy: -0.843 local terms energy: -109.232447 where: bonds (distance) C4'-P energy: -19.222 bonds (distance) P-C4' energy: -20.935 flat angles C4'-P-C4' energy: -24.303 flat angles P-C4'-P energy: -12.739 tors. eta vs tors. theta energy: -32.034 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: 1 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -312.949369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.949369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.196204 (E_RNA) where: Base-Base interactions energy: -214.750 where: short stacking energy: -87.342 Base-Backbone interact. energy: -0.195 local terms energy: -98.250617 where: bonds (distance) C4'-P energy: -22.527 bonds (distance) P-C4' energy: -21.251 flat angles C4'-P-C4' energy: -23.571 flat angles P-C4'-P energy: -6.764 tors. eta vs tors. theta energy: -24.137 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -413.744124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.744124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.044824 (E_RNA) where: Base-Base interactions energy: -281.658 where: short stacking energy: -125.114 Base-Backbone interact. energy: 0.212 local terms energy: -132.598774 where: bonds (distance) C4'-P energy: -22.204 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -26.100 flat angles P-C4'-P energy: -21.009 tors. eta vs tors. theta energy: -36.500 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -412.082000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.082000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.458429 (E_RNA) where: Base-Base interactions energy: -275.642 where: short stacking energy: -128.601 Base-Backbone interact. energy: -0.029 local terms energy: -136.787146 where: bonds (distance) C4'-P energy: -23.301 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -26.245 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -38.217 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: 2 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -404.228241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.228241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.547775 (E_RNA) where: Base-Base interactions energy: -275.429 where: short stacking energy: -124.367 Base-Backbone interact. energy: -0.005 local terms energy: -129.113329 where: bonds (distance) C4'-P energy: -20.362 bonds (distance) P-C4' energy: -21.945 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -37.378 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: 3 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -409.184288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.184288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.246612 (E_RNA) where: Base-Base interactions energy: -286.951 where: short stacking energy: -127.441 Base-Backbone interact. energy: -0.407 local terms energy: -121.887887 where: bonds (distance) C4'-P energy: -20.961 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -26.841 flat angles P-C4'-P energy: -15.351 tors. eta vs tors. theta energy: -36.993 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: 6 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -385.954278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.954278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.118684 (E_RNA) where: Base-Base interactions energy: -268.865 where: short stacking energy: -118.701 Base-Backbone interact. energy: -0.031 local terms energy: -117.222179 where: bonds (distance) C4'-P energy: -20.015 bonds (distance) P-C4' energy: -21.277 flat angles C4'-P-C4' energy: -19.448 flat angles P-C4'-P energy: -17.868 tors. eta vs tors. theta energy: -38.613 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -363.703721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.703721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.927499 (E_RNA) where: Base-Base interactions energy: -253.232 where: short stacking energy: -113.926 Base-Backbone interact. energy: 0.162 local terms energy: -110.856837 where: bonds (distance) C4'-P energy: -25.703 bonds (distance) P-C4' energy: -17.029 flat angles C4'-P-C4' energy: -26.676 flat angles P-C4'-P energy: -11.521 tors. eta vs tors. theta energy: -29.928 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: 9 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -347.164467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.164467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.716219 (E_RNA) where: Base-Base interactions energy: -238.633 where: short stacking energy: -102.406 Base-Backbone interact. energy: -1.169 local terms energy: -107.913727 where: bonds (distance) C4'-P energy: -25.371 bonds (distance) P-C4' energy: -20.437 flat angles C4'-P-C4' energy: -22.211 flat angles P-C4'-P energy: -11.363 tors. eta vs tors. theta energy: -28.531 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -350.387698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.387698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.857558 (E_RNA) where: Base-Base interactions energy: -242.425 where: short stacking energy: -113.763 Base-Backbone interact. energy: -0.065 local terms energy: -108.366938 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -22.298 flat angles C4'-P-C4' energy: -24.680 flat angles P-C4'-P energy: -3.921 tors. eta vs tors. theta energy: -32.843 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: 7 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -333.432690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.432690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.986490 (E_RNA) where: Base-Base interactions energy: -237.500 where: short stacking energy: -102.383 Base-Backbone interact. energy: -1.024 local terms energy: -95.462385 where: bonds (distance) C4'-P energy: -16.689 bonds (distance) P-C4' energy: -19.921 flat angles C4'-P-C4' energy: -17.462 flat angles P-C4'-P energy: -13.056 tors. eta vs tors. theta energy: -28.333 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: 1 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -322.110561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.110561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.363820 (E_RNA) where: Base-Base interactions energy: -220.897 where: short stacking energy: -97.797 Base-Backbone interact. energy: -0.020 local terms energy: -101.447007 where: bonds (distance) C4'-P energy: -14.739 bonds (distance) P-C4' energy: -19.922 flat angles C4'-P-C4' energy: -24.692 flat angles P-C4'-P energy: -14.779 tors. eta vs tors. theta energy: -27.315 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: 8 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -415.539400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.539400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.723018 (E_RNA) where: Base-Base interactions energy: -287.299 where: short stacking energy: -126.426 Base-Backbone interact. energy: -0.003 local terms energy: -128.420999 where: bonds (distance) C4'-P energy: -19.044 bonds (distance) P-C4' energy: -22.118 flat angles C4'-P-C4' energy: -27.012 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -38.426 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -413.036583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.036583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.206045 (E_RNA) where: Base-Base interactions energy: -280.360 where: short stacking energy: -123.383 Base-Backbone interact. energy: -0.280 local terms energy: -132.565246 where: bonds (distance) C4'-P energy: -27.275 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -24.901 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -38.556 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: 426 Temperature: 1.000000 Total energy: -405.865250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.865250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.123752 (E_RNA) where: Base-Base interactions energy: -274.665 where: short stacking energy: -119.404 Base-Backbone interact. energy: -0.290 local terms energy: -131.168924 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -28.876 flat angles P-C4'-P energy: -18.161 tors. eta vs tors. theta energy: -38.796 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -395.672762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.672762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.837351 (E_RNA) where: Base-Base interactions energy: -264.308 where: short stacking energy: -116.632 Base-Backbone interact. energy: -1.646 local terms energy: -129.883979 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -24.881 flat angles P-C4'-P energy: -16.682 tors. eta vs tors. theta energy: -38.433 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: 6 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -399.960131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.960131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.114194 (E_RNA) where: Base-Base interactions energy: -277.238 where: short stacking energy: -127.325 Base-Backbone interact. energy: -0.088 local terms energy: -122.787261 where: bonds (distance) C4'-P energy: -22.159 bonds (distance) P-C4' energy: -22.812 flat angles C4'-P-C4' energy: -21.787 flat angles P-C4'-P energy: -15.952 tors. eta vs tors. theta energy: -40.077 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: 426 Temperature: 1.150000 Total energy: -370.465155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.465155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.923412 (E_RNA) where: Base-Base interactions energy: -260.257 where: short stacking energy: -112.088 Base-Backbone interact. energy: -0.718 local terms energy: -109.947910 where: bonds (distance) C4'-P energy: -20.859 bonds (distance) P-C4' energy: -22.326 flat angles C4'-P-C4' energy: -22.156 flat angles P-C4'-P energy: -14.503 tors. eta vs tors. theta energy: -30.105 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: 7, replica: 5 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -365.487234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.487234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.802843 (E_RNA) where: Base-Base interactions energy: -252.275 where: short stacking energy: -112.855 Base-Backbone interact. energy: -0.365 local terms energy: -113.162569 where: bonds (distance) C4'-P energy: -11.271 bonds (distance) P-C4' energy: -22.652 flat angles C4'-P-C4' energy: -26.287 flat angles P-C4'-P energy: -19.422 tors. eta vs tors. theta energy: -33.530 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -357.155225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.155225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.679296 (E_RNA) where: Base-Base interactions energy: -249.174 where: short stacking energy: -103.776 Base-Backbone interact. energy: -0.682 local terms energy: -107.823451 where: bonds (distance) C4'-P energy: -21.741 bonds (distance) P-C4' energy: -15.856 flat angles C4'-P-C4' energy: -27.535 flat angles P-C4'-P energy: -13.761 tors. eta vs tors. theta energy: -28.931 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: 9, replica: 1 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -320.580388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.580388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.000440 (E_RNA) where: Base-Base interactions energy: -220.343 where: short stacking energy: -95.469 Base-Backbone interact. energy: -1.258 local terms energy: -99.398818 where: bonds (distance) C4'-P energy: -16.809 bonds (distance) P-C4' energy: -22.361 flat angles C4'-P-C4' energy: -18.458 flat angles P-C4'-P energy: -16.004 tors. eta vs tors. theta energy: -25.767 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: 10, replica: 7 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -332.619626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.619626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.714270 (E_RNA) where: Base-Base interactions energy: -234.762 where: short stacking energy: -99.173 Base-Backbone interact. energy: -0.696 local terms energy: -97.256571 where: bonds (distance) C4'-P energy: -9.030 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -19.249 flat angles P-C4'-P energy: -16.171 tors. eta vs tors. theta energy: -28.806 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: 8 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -421.969215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.969215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.082749 (E_RNA) where: Base-Base interactions energy: -282.825 where: short stacking energy: -128.902 Base-Backbone interact. energy: -0.018 local terms energy: -139.240222 where: bonds (distance) C4'-P energy: -26.949 bonds (distance) P-C4' energy: -23.521 flat angles C4'-P-C4' energy: -26.902 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -39.253 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: 3 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -417.978618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.978618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.011042 (E_RNA) where: Base-Base interactions energy: -285.266 where: short stacking energy: -128.946 Base-Backbone interact. energy: 0.316 local terms energy: -133.061477 where: bonds (distance) C4'-P energy: -20.242 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -26.826 flat angles P-C4'-P energy: -18.283 tors. eta vs tors. theta energy: -39.920 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: 427 Temperature: 1.000000 Total energy: -399.182951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.182951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.202907 (E_RNA) where: Base-Base interactions energy: -277.843 where: short stacking energy: -123.874 Base-Backbone interact. energy: -0.104 local terms energy: -121.255867 where: bonds (distance) C4'-P energy: -23.346 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -23.454 flat angles P-C4'-P energy: -12.967 tors. eta vs tors. theta energy: -34.947 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: 4, replica: 6 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -393.843548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.843548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.909407 (E_RNA) where: Base-Base interactions energy: -272.587 where: short stacking energy: -118.478 Base-Backbone interact. energy: -0.229 local terms energy: -121.094033 where: bonds (distance) C4'-P energy: -19.837 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -19.405 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -36.763 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: 2 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -399.264535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.264535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.473623 (E_RNA) where: Base-Base interactions energy: -274.554 where: short stacking energy: -118.841 Base-Backbone interact. energy: -0.125 local terms energy: -124.794437 where: bonds (distance) C4'-P energy: -17.901 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -27.056 flat angles P-C4'-P energy: -12.352 tors. eta vs tors. theta energy: -38.620 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: 5 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -361.465779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.465779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.704068 (E_RNA) where: Base-Base interactions energy: -254.023 where: short stacking energy: -109.390 Base-Backbone interact. energy: -0.401 local terms energy: -107.280227 where: bonds (distance) C4'-P energy: -19.538 bonds (distance) P-C4' energy: -19.992 flat angles C4'-P-C4' energy: -25.046 flat angles P-C4'-P energy: -9.636 tors. eta vs tors. theta energy: -33.068 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -376.287785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.287785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.557630 (E_RNA) where: Base-Base interactions energy: -261.939 where: short stacking energy: -124.012 Base-Backbone interact. energy: -0.070 local terms energy: -114.548717 where: bonds (distance) C4'-P energy: -10.979 bonds (distance) P-C4' energy: -16.445 flat angles C4'-P-C4' energy: -28.310 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -38.615 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -354.219426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.219426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.564309 (E_RNA) where: Base-Base interactions energy: -246.716 where: short stacking energy: -111.654 Base-Backbone interact. energy: -0.249 local terms energy: -107.599135 where: bonds (distance) C4'-P energy: -19.741 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -19.781 flat angles P-C4'-P energy: -13.167 tors. eta vs tors. theta energy: -32.314 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -359.046193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.046193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.642810 (E_RNA) where: Base-Base interactions energy: -250.930 where: short stacking energy: -100.113 Base-Backbone interact. energy: -0.157 local terms energy: -108.556181 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -13.900 flat angles C4'-P-C4' energy: -21.232 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -31.662 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -342.265900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.265900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.415325 (E_RNA) where: Base-Base interactions energy: -231.661 where: short stacking energy: -90.742 Base-Backbone interact. energy: -0.436 local terms energy: -110.318666 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -22.166 flat angles C4'-P-C4' energy: -23.077 flat angles P-C4'-P energy: -13.953 tors. eta vs tors. theta energy: -29.807 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: 3 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -415.922334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.922334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.995536 (E_RNA) where: Base-Base interactions energy: -287.934 where: short stacking energy: -125.649 Base-Backbone interact. energy: -0.006 local terms energy: -128.055130 where: bonds (distance) C4'-P energy: -16.867 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -25.622 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -39.820 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -413.170001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.170001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.248613 (E_RNA) where: Base-Base interactions energy: -284.186 where: short stacking energy: -124.934 Base-Backbone interact. energy: -0.107 local terms energy: -128.955620 where: bonds (distance) C4'-P energy: -26.576 bonds (distance) P-C4' energy: -22.059 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -12.637 tors. eta vs tors. theta energy: -40.151 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: 428 Temperature: 1.000000 Total energy: -407.591636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.591636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.049789 (E_RNA) where: Base-Base interactions energy: -275.031 where: short stacking energy: -131.091 Base-Backbone interact. energy: -0.071 local terms energy: -132.947708 where: bonds (distance) C4'-P energy: -25.583 bonds (distance) P-C4' energy: -21.090 flat angles C4'-P-C4' energy: -26.583 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -37.938 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -403.199416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.199416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.449371 (E_RNA) where: Base-Base interactions energy: -271.619 where: short stacking energy: -126.374 Base-Backbone interact. energy: 0.916 local terms energy: -132.746820 where: bonds (distance) C4'-P energy: -26.526 bonds (distance) P-C4' energy: -24.000 flat angles C4'-P-C4' energy: -25.076 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -37.569 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -386.538511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.538511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.853048 (E_RNA) where: Base-Base interactions energy: -271.273 where: short stacking energy: -111.056 Base-Backbone interact. energy: -0.036 local terms energy: -115.543735 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -19.369 flat angles C4'-P-C4' energy: -16.537 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -35.291 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -375.188019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.188019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.403329 (E_RNA) where: Base-Base interactions energy: -269.800 where: short stacking energy: -117.926 Base-Backbone interact. energy: -0.066 local terms energy: -105.537264 where: bonds (distance) C4'-P energy: -17.598 bonds (distance) P-C4' energy: -11.731 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -16.699 tors. eta vs tors. theta energy: -31.600 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: 10 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -366.652962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.652962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.969513 (E_RNA) where: Base-Base interactions energy: -249.391 where: short stacking energy: -118.162 Base-Backbone interact. energy: -0.577 local terms energy: -117.000870 where: bonds (distance) C4'-P energy: -16.829 bonds (distance) P-C4' energy: -23.287 flat angles C4'-P-C4' energy: -21.940 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -35.047 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -358.205022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.205022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.337199 (E_RNA) where: Base-Base interactions energy: -247.664 where: short stacking energy: -108.191 Base-Backbone interact. energy: -0.252 local terms energy: -110.421145 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -22.843 flat angles C4'-P-C4' energy: -21.466 flat angles P-C4'-P energy: -16.624 tors. eta vs tors. theta energy: -29.592 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -351.753617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.753617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.196648 (E_RNA) where: Base-Base interactions energy: -247.464 where: short stacking energy: -102.498 Base-Backbone interact. energy: -0.091 local terms energy: -104.641577 where: bonds (distance) C4'-P energy: -15.047 bonds (distance) P-C4' energy: -21.049 flat angles C4'-P-C4' energy: -25.118 flat angles P-C4'-P energy: -12.857 tors. eta vs tors. theta energy: -30.571 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -330.174108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.174108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.200485 (E_RNA) where: Base-Base interactions energy: -237.027 where: short stacking energy: -100.596 Base-Backbone interact. energy: -0.744 local terms energy: -92.429713 where: bonds (distance) C4'-P energy: -15.252 bonds (distance) P-C4' energy: -15.878 flat angles C4'-P-C4' energy: -18.260 flat angles P-C4'-P energy: -16.031 tors. eta vs tors. theta energy: -27.009 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: 1, replica: 3 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -418.425739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.425739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.596377 (E_RNA) where: Base-Base interactions energy: -289.060 where: short stacking energy: -134.761 Base-Backbone interact. energy: -0.413 local terms energy: -129.123542 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -26.286 flat angles P-C4'-P energy: -15.776 tors. eta vs tors. theta energy: -38.237 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: 8 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -413.188141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.188141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.269100 (E_RNA) where: Base-Base interactions energy: -278.144 where: short stacking energy: -121.092 Base-Backbone interact. energy: -0.592 local terms energy: -134.533537 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -25.016 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -37.412 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: 4 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -403.927145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.927145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.089725 (E_RNA) where: Base-Base interactions energy: -270.532 where: short stacking energy: -119.143 Base-Backbone interact. energy: -1.368 local terms energy: -132.189997 where: bonds (distance) C4'-P energy: -24.361 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -26.226 flat angles P-C4'-P energy: -18.479 tors. eta vs tors. theta energy: -38.489 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -381.303787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.303787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.637267 (E_RNA) where: Base-Base interactions energy: -264.137 where: short stacking energy: -123.567 Base-Backbone interact. energy: -0.067 local terms energy: -117.433207 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -18.869 flat angles C4'-P-C4' energy: -23.298 flat angles P-C4'-P energy: -16.122 tors. eta vs tors. theta energy: -35.505 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -385.710383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.710383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.883192 (E_RNA) where: Base-Base interactions energy: -271.005 where: short stacking energy: -123.063 Base-Backbone interact. energy: -0.102 local terms energy: -114.776427 where: bonds (distance) C4'-P energy: -20.704 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -23.055 flat angles P-C4'-P energy: -14.520 tors. eta vs tors. theta energy: -33.424 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: 5 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -374.085363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.085363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.375363 (E_RNA) where: Base-Base interactions energy: -259.025 where: short stacking energy: -109.896 Base-Backbone interact. energy: -0.372 local terms energy: -114.978522 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -18.093 flat angles C4'-P-C4' energy: -20.317 flat angles P-C4'-P energy: -16.801 tors. eta vs tors. theta energy: -37.313 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -358.794771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.794771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.009054 (E_RNA) where: Base-Base interactions energy: -253.302 where: short stacking energy: -107.700 Base-Backbone interact. energy: 0.098 local terms energy: -105.805854 where: bonds (distance) C4'-P energy: -16.213 bonds (distance) P-C4' energy: -21.670 flat angles C4'-P-C4' energy: -17.078 flat angles P-C4'-P energy: -17.133 tors. eta vs tors. theta energy: -33.711 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -354.050136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.050136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.305744 (E_RNA) where: Base-Base interactions energy: -251.417 where: short stacking energy: -109.284 Base-Backbone interact. energy: -0.125 local terms energy: -102.763501 where: bonds (distance) C4'-P energy: -16.956 bonds (distance) P-C4' energy: -15.583 flat angles C4'-P-C4' energy: -21.418 flat angles P-C4'-P energy: -17.782 tors. eta vs tors. theta energy: -31.025 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -346.146214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.146214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.379223 (E_RNA) where: Base-Base interactions energy: -233.246 where: short stacking energy: -97.594 Base-Backbone interact. energy: -1.055 local terms energy: -112.078970 where: bonds (distance) C4'-P energy: -24.489 bonds (distance) P-C4' energy: -21.209 flat angles C4'-P-C4' energy: -23.794 flat angles P-C4'-P energy: -15.624 tors. eta vs tors. theta energy: -26.963 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: 10, replica: 1 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -317.644502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.644502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.184950 (E_RNA) where: Base-Base interactions energy: -220.253 where: short stacking energy: -85.946 Base-Backbone interact. energy: -0.955 local terms energy: -96.977280 where: bonds (distance) C4'-P energy: -13.767 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -23.668 flat angles P-C4'-P energy: -6.623 tors. eta vs tors. theta energy: -28.439 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: 430 Temperature: 0.900000 Total energy: -416.590828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.590828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.748494 (E_RNA) where: Base-Base interactions energy: -286.508 where: short stacking energy: -132.113 Base-Backbone interact. energy: -0.861 local terms energy: -129.379861 where: bonds (distance) C4'-P energy: -18.075 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -26.520 flat angles P-C4'-P energy: -18.597 tors. eta vs tors. theta energy: -38.773 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -412.700061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.700061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.889855 (E_RNA) where: Base-Base interactions energy: -285.515 where: short stacking energy: -122.015 Base-Backbone interact. energy: -0.174 local terms energy: -127.201034 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -21.699 flat angles C4'-P-C4' energy: -24.068 flat angles P-C4'-P energy: -18.746 tors. eta vs tors. theta energy: -36.567 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -405.164709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.164709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.212581 (E_RNA) where: Base-Base interactions energy: -277.747 where: short stacking energy: -118.909 Base-Backbone interact. energy: -0.188 local terms energy: -127.277610 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -21.339 flat angles C4'-P-C4' energy: -26.412 flat angles P-C4'-P energy: -18.612 tors. eta vs tors. theta energy: -33.392 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: 4 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -399.896488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.896488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.282490 (E_RNA) where: Base-Base interactions energy: -285.266 where: short stacking energy: -129.954 Base-Backbone interact. energy: -0.002 local terms energy: -115.014459 where: bonds (distance) C4'-P energy: -18.213 bonds (distance) P-C4' energy: -17.766 flat angles C4'-P-C4' energy: -25.701 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: -34.414 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -381.060070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.060070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.262356 (E_RNA) where: Base-Base interactions energy: -259.715 where: short stacking energy: -121.268 Base-Backbone interact. energy: -0.177 local terms energy: -121.370489 where: bonds (distance) C4'-P energy: -26.629 bonds (distance) P-C4' energy: -19.600 flat angles C4'-P-C4' energy: -24.776 flat angles P-C4'-P energy: -17.840 tors. eta vs tors. theta energy: -32.525 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -377.438588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.438588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.490503 (E_RNA) where: Base-Base interactions energy: -259.269 where: short stacking energy: -119.777 Base-Backbone interact. energy: -0.018 local terms energy: -118.204047 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -18.191 flat angles C4'-P-C4' energy: -23.406 flat angles P-C4'-P energy: -15.236 tors. eta vs tors. theta energy: -37.988 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: 7, replica: 7 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -363.517306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.517306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.969293 (E_RNA) where: Base-Base interactions energy: -248.400 where: short stacking energy: -111.686 Base-Backbone interact. energy: -0.495 local terms energy: -115.073745 where: bonds (distance) C4'-P energy: -16.701 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -21.049 flat angles P-C4'-P energy: -19.056 tors. eta vs tors. theta energy: -35.564 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -352.736359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.736359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.773816 (E_RNA) where: Base-Base interactions energy: -248.138 where: short stacking energy: -95.981 Base-Backbone interact. energy: -0.116 local terms energy: -104.519907 where: bonds (distance) C4'-P energy: -17.497 bonds (distance) P-C4' energy: -20.208 flat angles C4'-P-C4' energy: -20.162 flat angles P-C4'-P energy: -15.451 tors. eta vs tors. theta energy: -31.203 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -321.510593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.510593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.887517 (E_RNA) where: Base-Base interactions energy: -227.035 where: short stacking energy: -99.051 Base-Backbone interact. energy: 0.286 local terms energy: -95.138307 where: bonds (distance) C4'-P energy: -12.768 bonds (distance) P-C4' energy: -20.944 flat angles C4'-P-C4' energy: -21.676 flat angles P-C4'-P energy: -12.404 tors. eta vs tors. theta energy: -27.346 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -348.521439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.521439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.853305 (E_RNA) where: Base-Base interactions energy: -242.159 where: short stacking energy: -107.658 Base-Backbone interact. energy: -0.265 local terms energy: -106.430248 where: bonds (distance) C4'-P energy: -17.323 bonds (distance) P-C4' energy: -22.555 flat angles C4'-P-C4' energy: -23.406 flat angles P-C4'-P energy: -10.978 tors. eta vs tors. theta energy: -32.167 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: 8 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -404.713145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.713145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.822144 (E_RNA) where: Base-Base interactions energy: -275.361 where: short stacking energy: -126.411 Base-Backbone interact. energy: -0.614 local terms energy: -128.847315 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -28.530 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -29.757 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: 431 Temperature: 0.950000 Total energy: -411.276715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.276715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.283265 (E_RNA) where: Base-Base interactions energy: -277.923 where: short stacking energy: -125.003 Base-Backbone interact. energy: -0.046 local terms energy: -133.314197 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -27.062 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -39.154 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: 3 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -409.662371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.662371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.870536 (E_RNA) where: Base-Base interactions energy: -273.774 where: short stacking energy: -129.582 Base-Backbone interact. energy: -0.950 local terms energy: -135.145828 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -25.590 flat angles C4'-P-C4' energy: -27.991 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: -39.603 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: 5 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -385.071293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.071293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.339866 (E_RNA) where: Base-Base interactions energy: -262.573 where: short stacking energy: -118.581 Base-Backbone interact. energy: -0.230 local terms energy: -122.536328 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -19.659 flat angles C4'-P-C4' energy: -25.627 flat angles P-C4'-P energy: -20.253 tors. eta vs tors. theta energy: -31.213 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: 431 Temperature: 1.100000 Total energy: -387.984103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.984103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.336045 (E_RNA) where: Base-Base interactions energy: -276.352 where: short stacking energy: -121.256 Base-Backbone interact. energy: -0.237 local terms energy: -111.746572 where: bonds (distance) C4'-P energy: -21.444 bonds (distance) P-C4' energy: -19.010 flat angles C4'-P-C4' energy: -22.945 flat angles P-C4'-P energy: -12.718 tors. eta vs tors. theta energy: -35.629 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: 6, replica: 7 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -354.981138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.981138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.055581 (E_RNA) where: Base-Base interactions energy: -242.813 where: short stacking energy: -98.425 Base-Backbone interact. energy: -0.481 local terms energy: -111.761029 where: bonds (distance) C4'-P energy: -28.496 bonds (distance) P-C4' energy: -17.874 flat angles C4'-P-C4' energy: -19.203 flat angles P-C4'-P energy: -17.347 tors. eta vs tors. theta energy: -28.841 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: 2 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -362.044954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.044954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.530601 (E_RNA) where: Base-Base interactions energy: -249.613 where: short stacking energy: -116.885 Base-Backbone interact. energy: -0.201 local terms energy: -112.717008 where: bonds (distance) C4'-P energy: -17.863 bonds (distance) P-C4' energy: -17.077 flat angles C4'-P-C4' energy: -26.619 flat angles P-C4'-P energy: -18.402 tors. eta vs tors. theta energy: -32.756 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -358.982708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.982708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.058033 (E_RNA) where: Base-Base interactions energy: -249.406 where: short stacking energy: -106.412 Base-Backbone interact. energy: 0.845 local terms energy: -110.497116 where: bonds (distance) C4'-P energy: -13.911 bonds (distance) P-C4' energy: -23.595 flat angles C4'-P-C4' energy: -23.650 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -27.623 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: 1 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -322.011059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.011059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.034559 (E_RNA) where: Base-Base interactions energy: -226.921 where: short stacking energy: -96.383 Base-Backbone interact. energy: -1.002 local terms energy: -94.111221 where: bonds (distance) C4'-P energy: -14.760 bonds (distance) P-C4' energy: -16.889 flat angles C4'-P-C4' energy: -20.514 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -23.129 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: 10, replica: 9 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -342.602346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.602346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.524641 (E_RNA) where: Base-Base interactions energy: -234.749 where: short stacking energy: -99.695 Base-Backbone interact. energy: -0.354 local terms energy: -108.421938 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -15.984 flat angles C4'-P-C4' energy: -22.795 flat angles P-C4'-P energy: -12.597 tors. eta vs tors. theta energy: -35.316 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -418.919822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.919822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.996478 (E_RNA) where: Base-Base interactions energy: -289.433 where: short stacking energy: -125.142 Base-Backbone interact. energy: -1.054 local terms energy: -128.508966 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -22.316 flat angles C4'-P-C4' energy: -26.165 flat angles P-C4'-P energy: -17.309 tors. eta vs tors. theta energy: -38.441 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -410.675279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.675279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.218642 (E_RNA) where: Base-Base interactions energy: -277.638 where: short stacking energy: -121.050 Base-Backbone interact. energy: -0.787 local terms energy: -132.793837 where: bonds (distance) C4'-P energy: -21.396 bonds (distance) P-C4' energy: -28.002 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -33.222 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -407.252323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.252323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.638805 (E_RNA) where: Base-Base interactions energy: -275.292 where: short stacking energy: -127.794 Base-Backbone interact. energy: -0.057 local terms energy: -132.289909 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -22.684 flat angles C4'-P-C4' energy: -29.300 flat angles P-C4'-P energy: -20.300 tors. eta vs tors. theta energy: -37.200 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -387.098888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.098888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.125393 (E_RNA) where: Base-Base interactions energy: -266.201 where: short stacking energy: -113.920 Base-Backbone interact. energy: -0.007 local terms energy: -120.917476 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -21.182 flat angles C4'-P-C4' energy: -25.628 flat angles P-C4'-P energy: -16.480 tors. eta vs tors. theta energy: -34.175 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: 432 Temperature: 1.100000 Total energy: -399.775755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.775755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.777497 (E_RNA) where: Base-Base interactions energy: -272.717 where: short stacking energy: -123.640 Base-Backbone interact. energy: -0.004 local terms energy: -127.056240 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -22.070 flat angles C4'-P-C4' energy: -25.710 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -36.578 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: 6, replica: 7 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -346.088556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.088556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.557373 (E_RNA) where: Base-Base interactions energy: -234.511 where: short stacking energy: -111.205 Base-Backbone interact. energy: -0.230 local terms energy: -111.816694 where: bonds (distance) C4'-P energy: -18.796 bonds (distance) P-C4' energy: -20.401 flat angles C4'-P-C4' energy: -24.268 flat angles P-C4'-P energy: -16.762 tors. eta vs tors. theta energy: -31.589 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -370.244033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.244033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.363693 (E_RNA) where: Base-Base interactions energy: -259.061 where: short stacking energy: -113.816 Base-Backbone interact. energy: -0.071 local terms energy: -111.231578 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -18.968 flat angles C4'-P-C4' energy: -25.724 flat angles P-C4'-P energy: -12.963 tors. eta vs tors. theta energy: -33.038 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -366.984160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.984160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.244772 (E_RNA) where: Base-Base interactions energy: -259.023 where: short stacking energy: -106.650 Base-Backbone interact. energy: -0.151 local terms energy: -108.070488 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -14.028 flat angles C4'-P-C4' energy: -23.426 flat angles P-C4'-P energy: -16.403 tors. eta vs tors. theta energy: -32.189 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: 432 Temperature: 1.300000 Total energy: -360.573924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.573924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.959311 (E_RNA) where: Base-Base interactions energy: -237.832 where: short stacking energy: -106.704 Base-Backbone interact. energy: 0.825 local terms energy: -123.952221 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -23.505 flat angles C4'-P-C4' energy: -27.274 flat angles P-C4'-P energy: -17.919 tors. eta vs tors. theta energy: -31.636 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -334.159152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.159152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.679730 (E_RNA) where: Base-Base interactions energy: -225.406 where: short stacking energy: -94.433 Base-Backbone interact. energy: -0.390 local terms energy: -108.883654 where: bonds (distance) C4'-P energy: -16.245 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -22.705 flat angles P-C4'-P energy: -16.597 tors. eta vs tors. theta energy: -30.055 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -427.615622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.615622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.846196 (E_RNA) where: Base-Base interactions energy: -291.921 where: short stacking energy: -134.133 Base-Backbone interact. energy: -0.105 local terms energy: -135.819976 where: bonds (distance) C4'-P energy: -22.460 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -27.138 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -37.596 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -408.634835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.634835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.974424 (E_RNA) where: Base-Base interactions energy: -275.460 where: short stacking energy: -125.815 Base-Backbone interact. energy: -0.063 local terms energy: -133.451565 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -22.078 flat angles C4'-P-C4' energy: -25.050 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -37.334 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -400.450898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.450898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.486946 (E_RNA) where: Base-Base interactions energy: -274.404 where: short stacking energy: -125.278 Base-Backbone interact. energy: -0.051 local terms energy: -126.031995 where: bonds (distance) C4'-P energy: -25.164 bonds (distance) P-C4' energy: -19.010 flat angles C4'-P-C4' energy: -24.396 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -36.361 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -388.340022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.340022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.641074 (E_RNA) where: Base-Base interactions energy: -263.447 where: short stacking energy: -109.372 Base-Backbone interact. energy: -0.010 local terms energy: -125.184448 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -21.171 flat angles C4'-P-C4' energy: -26.812 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -33.541 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -378.788018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.788018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.008676 (E_RNA) where: Base-Base interactions energy: -256.875 where: short stacking energy: -115.657 Base-Backbone interact. energy: -0.076 local terms energy: -122.057687 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -25.381 flat angles P-C4'-P energy: -17.717 tors. eta vs tors. theta energy: -35.105 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: 10 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -376.912832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.912832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.322782 (E_RNA) where: Base-Base interactions energy: -266.681 where: short stacking energy: -114.197 Base-Backbone interact. energy: -0.275 local terms energy: -110.365975 where: bonds (distance) C4'-P energy: -20.494 bonds (distance) P-C4' energy: -16.139 flat angles C4'-P-C4' energy: -20.819 flat angles P-C4'-P energy: -16.825 tors. eta vs tors. theta energy: -36.089 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -352.272937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.272937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.670805 (E_RNA) where: Base-Base interactions energy: -235.693 where: short stacking energy: -107.448 Base-Backbone interact. energy: -0.968 local terms energy: -116.009711 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -21.602 flat angles C4'-P-C4' energy: -23.147 flat angles P-C4'-P energy: -14.673 tors. eta vs tors. theta energy: -33.376 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: 2 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -374.220307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.220307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.496938 (E_RNA) where: Base-Base interactions energy: -264.417 where: short stacking energy: -115.260 Base-Backbone interact. energy: -0.392 local terms energy: -109.687653 where: bonds (distance) C4'-P energy: -20.276 bonds (distance) P-C4' energy: -17.171 flat angles C4'-P-C4' energy: -27.377 flat angles P-C4'-P energy: -6.552 tors. eta vs tors. theta energy: -38.312 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -341.266416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.266416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.492500 (E_RNA) where: Base-Base interactions energy: -245.287 where: short stacking energy: -104.726 Base-Backbone interact. energy: -0.116 local terms energy: -96.089215 where: bonds (distance) C4'-P energy: -15.379 bonds (distance) P-C4' energy: -20.242 flat angles C4'-P-C4' energy: -23.493 flat angles P-C4'-P energy: -9.341 tors. eta vs tors. theta energy: -27.635 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -333.767952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.767952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.231687 (E_RNA) where: Base-Base interactions energy: -233.028 where: short stacking energy: -106.485 Base-Backbone interact. energy: 2.326 local terms energy: -103.529401 where: bonds (distance) C4'-P energy: -17.452 bonds (distance) P-C4' energy: -11.998 flat angles C4'-P-C4' energy: -21.992 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -31.480 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: 5 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -415.101572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.101572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.356280 (E_RNA) where: Base-Base interactions energy: -288.048 where: short stacking energy: -126.140 Base-Backbone interact. energy: 0.036 local terms energy: -127.344700 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -28.302 flat angles P-C4'-P energy: -18.003 tors. eta vs tors. theta energy: -35.513 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: 6 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -408.355759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.355759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.089399 (E_RNA) where: Base-Base interactions energy: -280.828 where: short stacking energy: -129.799 Base-Backbone interact. energy: -0.094 local terms energy: -128.167827 where: bonds (distance) C4'-P energy: -17.770 bonds (distance) P-C4' energy: -22.549 flat angles C4'-P-C4' energy: -30.102 flat angles P-C4'-P energy: -18.412 tors. eta vs tors. theta energy: -39.334 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -403.325814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.325814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.698878 (E_RNA) where: Base-Base interactions energy: -272.143 where: short stacking energy: -125.471 Base-Backbone interact. energy: 1.302 local terms energy: -132.857121 where: bonds (distance) C4'-P energy: -27.908 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -24.432 flat angles P-C4'-P energy: -14.627 tors. eta vs tors. theta energy: -38.790 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -395.097284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.097284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.362466 (E_RNA) where: Base-Base interactions energy: -272.062 where: short stacking energy: -116.474 Base-Backbone interact. energy: -0.094 local terms energy: -123.206365 where: bonds (distance) C4'-P energy: -22.059 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -22.186 flat angles P-C4'-P energy: -16.787 tors. eta vs tors. theta energy: -36.470 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -393.995705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.995705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.480807 (E_RNA) where: Base-Base interactions energy: -273.656 where: short stacking energy: -120.323 Base-Backbone interact. energy: -0.144 local terms energy: -120.681300 where: bonds (distance) C4'-P energy: -20.946 bonds (distance) P-C4' energy: -18.745 flat angles C4'-P-C4' energy: -24.474 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -36.760 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -371.223860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.223860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.390844 (E_RNA) where: Base-Base interactions energy: -259.519 where: short stacking energy: -124.021 Base-Backbone interact. energy: -0.000 local terms energy: -111.871785 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -12.438 flat angles C4'-P-C4' energy: -25.385 flat angles P-C4'-P energy: -17.275 tors. eta vs tors. theta energy: -34.199 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: 7 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -361.719646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.719646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.000572 (E_RNA) where: Base-Base interactions energy: -259.577 where: short stacking energy: -104.623 Base-Backbone interact. energy: -0.128 local terms energy: -102.295354 where: bonds (distance) C4'-P energy: -10.757 bonds (distance) P-C4' energy: -21.019 flat angles C4'-P-C4' energy: -25.418 flat angles P-C4'-P energy: -17.681 tors. eta vs tors. theta energy: -27.420 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: 8, replica: 2 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -344.854989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.854989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.215335 (E_RNA) where: Base-Base interactions energy: -234.947 where: short stacking energy: -98.924 Base-Backbone interact. energy: 0.341 local terms energy: -110.609635 where: bonds (distance) C4'-P energy: -18.126 bonds (distance) P-C4' energy: -20.875 flat angles C4'-P-C4' energy: -24.903 flat angles P-C4'-P energy: -17.149 tors. eta vs tors. theta energy: -29.558 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: 9 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -345.045580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.045580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.228772 (E_RNA) where: Base-Base interactions energy: -244.915 where: short stacking energy: -107.611 Base-Backbone interact. energy: 1.939 local terms energy: -102.252083 where: bonds (distance) C4'-P energy: -15.131 bonds (distance) P-C4' energy: -19.933 flat angles C4'-P-C4' energy: -20.263 flat angles P-C4'-P energy: -17.760 tors. eta vs tors. theta energy: -29.166 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -350.981164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.981164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.317273 (E_RNA) where: Base-Base interactions energy: -238.501 where: short stacking energy: -102.885 Base-Backbone interact. energy: 0.780 local terms energy: -113.595905 where: bonds (distance) C4'-P energy: -16.084 bonds (distance) P-C4' energy: -28.041 flat angles C4'-P-C4' energy: -22.807 flat angles P-C4'-P energy: -14.839 tors. eta vs tors. theta energy: -31.825 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -421.340221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.340221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.642061 (E_RNA) where: Base-Base interactions energy: -285.465 where: short stacking energy: -123.365 Base-Backbone interact. energy: -0.018 local terms energy: -136.159456 where: bonds (distance) C4'-P energy: -26.037 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -25.866 flat angles P-C4'-P energy: -19.760 tors. eta vs tors. theta energy: -39.371 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -411.343340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.343340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.551368 (E_RNA) where: Base-Base interactions energy: -281.416 where: short stacking energy: -130.515 Base-Backbone interact. energy: -0.070 local terms energy: -130.065825 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -21.676 flat angles C4'-P-C4' energy: -23.687 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -38.674 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: 3 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -404.919348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.919348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.045775 (E_RNA) where: Base-Base interactions energy: -276.655 where: short stacking energy: -118.873 Base-Backbone interact. energy: -0.099 local terms energy: -128.292235 where: bonds (distance) C4'-P energy: -25.313 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -25.042 flat angles P-C4'-P energy: -18.288 tors. eta vs tors. theta energy: -37.724 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: 8 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -401.823645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.823645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.130835 (E_RNA) where: Base-Base interactions energy: -276.627 where: short stacking energy: -119.245 Base-Backbone interact. energy: -0.110 local terms energy: -125.394178 where: bonds (distance) C4'-P energy: -25.342 bonds (distance) P-C4' energy: -25.806 flat angles C4'-P-C4' energy: -24.071 flat angles P-C4'-P energy: -13.760 tors. eta vs tors. theta energy: -36.415 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -385.555730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.555730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.694238 (E_RNA) where: Base-Base interactions energy: -265.325 where: short stacking energy: -112.453 Base-Backbone interact. energy: -0.377 local terms energy: -119.992391 where: bonds (distance) C4'-P energy: -18.768 bonds (distance) P-C4' energy: -22.351 flat angles C4'-P-C4' energy: -27.279 flat angles P-C4'-P energy: -16.482 tors. eta vs tors. theta energy: -35.113 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: 7 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -379.865014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.865014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.076496 (E_RNA) where: Base-Base interactions energy: -257.035 where: short stacking energy: -119.510 Base-Backbone interact. energy: -1.380 local terms energy: -121.661593 where: bonds (distance) C4'-P energy: -20.849 bonds (distance) P-C4' energy: -23.884 flat angles C4'-P-C4' energy: -22.683 flat angles P-C4'-P energy: -17.282 tors. eta vs tors. theta energy: -36.963 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: 4 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -349.475043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.475043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.825290 (E_RNA) where: Base-Base interactions energy: -243.977 where: short stacking energy: -113.297 Base-Backbone interact. energy: -0.128 local terms energy: -105.720870 where: bonds (distance) C4'-P energy: -16.317 bonds (distance) P-C4' energy: -19.506 flat angles C4'-P-C4' energy: -22.357 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -28.873 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: 2 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -351.719854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.719854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.879195 (E_RNA) where: Base-Base interactions energy: -244.659 where: short stacking energy: -101.229 Base-Backbone interact. energy: -0.101 local terms energy: -107.119900 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -20.411 flat angles P-C4'-P energy: -10.050 tors. eta vs tors. theta energy: -30.491 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -329.562863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.562863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.176392 (E_RNA) where: Base-Base interactions energy: -226.514 where: short stacking energy: -103.932 Base-Backbone interact. energy: -1.271 local terms energy: -102.391657 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -20.538 flat angles C4'-P-C4' energy: -20.111 flat angles P-C4'-P energy: -13.899 tors. eta vs tors. theta energy: -25.269 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -331.478305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.478305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.031676 (E_RNA) where: Base-Base interactions energy: -229.935 where: short stacking energy: -94.512 Base-Backbone interact. energy: -0.850 local terms energy: -101.246896 where: bonds (distance) C4'-P energy: -17.024 bonds (distance) P-C4' energy: -13.888 flat angles C4'-P-C4' energy: -23.119 flat angles P-C4'-P energy: -13.773 tors. eta vs tors. theta energy: -33.444 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -416.117205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.117205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.387299 (E_RNA) where: Base-Base interactions energy: -278.101 where: short stacking energy: -134.243 Base-Backbone interact. energy: -0.109 local terms energy: -138.177332 where: bonds (distance) C4'-P energy: -24.311 bonds (distance) P-C4' energy: -25.158 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -18.526 tors. eta vs tors. theta energy: -40.879 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: 5 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -415.237814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.237814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.444536 (E_RNA) where: Base-Base interactions energy: -281.842 where: short stacking energy: -129.550 Base-Backbone interact. energy: -0.044 local terms energy: -133.558376 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -18.595 flat angles C4'-P-C4' energy: -28.136 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -39.049 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -404.987579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.987579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.099219 (E_RNA) where: Base-Base interactions energy: -276.011 where: short stacking energy: -123.112 Base-Backbone interact. energy: -0.001 local terms energy: -129.087143 where: bonds (distance) C4'-P energy: -25.748 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -27.393 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -34.854 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: 4, replica: 8 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -395.728667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.728667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.169695 (E_RNA) where: Base-Base interactions energy: -271.734 where: short stacking energy: -113.647 Base-Backbone interact. energy: -0.002 local terms energy: -124.433329 where: bonds (distance) C4'-P energy: -14.308 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -26.602 flat angles P-C4'-P energy: -19.680 tors. eta vs tors. theta energy: -37.430 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -375.437617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.437617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.600734 (E_RNA) where: Base-Base interactions energy: -254.192 where: short stacking energy: -117.033 Base-Backbone interact. energy: -0.408 local terms energy: -121.000922 where: bonds (distance) C4'-P energy: -19.198 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -27.117 flat angles P-C4'-P energy: -17.633 tors. eta vs tors. theta energy: -32.050 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -376.881127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.881127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.044969 (E_RNA) where: Base-Base interactions energy: -249.274 where: short stacking energy: -114.424 Base-Backbone interact. energy: -0.801 local terms energy: -126.969882 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -21.313 flat angles C4'-P-C4' energy: -27.392 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -34.433 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: 4 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -351.299003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.299003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.133375 (E_RNA) where: Base-Base interactions energy: -240.411 where: short stacking energy: -104.047 Base-Backbone interact. energy: -1.227 local terms energy: -110.495458 where: bonds (distance) C4'-P energy: -24.200 bonds (distance) P-C4' energy: -18.342 flat angles C4'-P-C4' energy: -21.522 flat angles P-C4'-P energy: -16.787 tors. eta vs tors. theta energy: -29.645 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: 8, replica: 2 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -347.417226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.417226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.980681 (E_RNA) where: Base-Base interactions energy: -241.251 where: short stacking energy: -105.424 Base-Backbone interact. energy: 0.243 local terms energy: -106.972717 where: bonds (distance) C4'-P energy: -20.149 bonds (distance) P-C4' energy: -20.054 flat angles C4'-P-C4' energy: -26.290 flat angles P-C4'-P energy: -15.639 tors. eta vs tors. theta energy: -24.840 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -322.408807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.408807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.658392 (E_RNA) where: Base-Base interactions energy: -231.012 where: short stacking energy: -96.645 Base-Backbone interact. energy: -0.001 local terms energy: -91.645749 where: bonds (distance) C4'-P energy: -19.827 bonds (distance) P-C4' energy: -13.208 flat angles C4'-P-C4' energy: -24.788 flat angles P-C4'-P energy: -10.138 tors. eta vs tors. theta energy: -23.684 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: 10, replica: 1 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -343.706742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.706742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.355912 (E_RNA) where: Base-Base interactions energy: -245.798 where: short stacking energy: -110.496 Base-Backbone interact. energy: -0.068 local terms energy: -98.490209 where: bonds (distance) C4'-P energy: -18.251 bonds (distance) P-C4' energy: -19.398 flat angles C4'-P-C4' energy: -21.359 flat angles P-C4'-P energy: -8.111 tors. eta vs tors. theta energy: -31.372 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -411.370001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.370001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.474078 (E_RNA) where: Base-Base interactions energy: -279.135 where: short stacking energy: -123.011 Base-Backbone interact. energy: -0.011 local terms energy: -132.328111 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -22.084 flat angles C4'-P-C4' energy: -27.564 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -37.169 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: 5 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -411.085664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.085664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.253761 (E_RNA) where: Base-Base interactions energy: -275.290 where: short stacking energy: -127.668 Base-Backbone interact. energy: 2.071 local terms energy: -138.034688 where: bonds (distance) C4'-P energy: -22.170 bonds (distance) P-C4' energy: -27.135 flat angles C4'-P-C4' energy: -28.982 flat angles P-C4'-P energy: -17.763 tors. eta vs tors. theta energy: -41.984 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -400.632312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.632312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.910977 (E_RNA) where: Base-Base interactions energy: -271.404 where: short stacking energy: -125.650 Base-Backbone interact. energy: -0.414 local terms energy: -129.093621 where: bonds (distance) C4'-P energy: -21.015 bonds (distance) P-C4' energy: -23.453 flat angles C4'-P-C4' energy: -25.572 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -37.115 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: 8 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -389.091112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.091112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.611600 (E_RNA) where: Base-Base interactions energy: -267.459 where: short stacking energy: -119.163 Base-Backbone interact. energy: -0.081 local terms energy: -122.071047 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -18.377 flat angles C4'-P-C4' energy: -27.107 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -32.643 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -371.622328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.622328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.759089 (E_RNA) where: Base-Base interactions energy: -253.935 where: short stacking energy: -110.513 Base-Backbone interact. energy: -0.422 local terms energy: -117.401991 where: bonds (distance) C4'-P energy: -25.524 bonds (distance) P-C4' energy: -19.177 flat angles C4'-P-C4' energy: -19.982 flat angles P-C4'-P energy: -17.909 tors. eta vs tors. theta energy: -34.810 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: 10 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -372.516905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.516905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.095139 (E_RNA) where: Base-Base interactions energy: -255.698 where: short stacking energy: -114.289 Base-Backbone interact. energy: -0.578 local terms energy: -116.819207 where: bonds (distance) C4'-P energy: -23.251 bonds (distance) P-C4' energy: -23.233 flat angles C4'-P-C4' energy: -19.965 flat angles P-C4'-P energy: -15.934 tors. eta vs tors. theta energy: -34.436 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: 7, replica: 4 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -358.768347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.768347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.360248 (E_RNA) where: Base-Base interactions energy: -250.438 where: short stacking energy: -111.598 Base-Backbone interact. energy: -0.213 local terms energy: -108.708907 where: bonds (distance) C4'-P energy: -18.304 bonds (distance) P-C4' energy: -22.724 flat angles C4'-P-C4' energy: -20.443 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -27.688 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: 8, replica: 2 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -371.336659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.336659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.460231 (E_RNA) where: Base-Base interactions energy: -251.986 where: short stacking energy: -115.675 Base-Backbone interact. energy: -0.166 local terms energy: -119.307603 where: bonds (distance) C4'-P energy: -22.295 bonds (distance) P-C4' energy: -21.560 flat angles C4'-P-C4' energy: -22.225 flat angles P-C4'-P energy: -16.131 tors. eta vs tors. theta energy: -37.097 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: 437 Temperature: 1.300000 Total energy: -339.769989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.769989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.180321 (E_RNA) where: Base-Base interactions energy: -227.768 where: short stacking energy: -104.084 Base-Backbone interact. energy: -0.189 local terms energy: -112.223176 where: bonds (distance) C4'-P energy: -21.413 bonds (distance) P-C4' energy: -24.667 flat angles C4'-P-C4' energy: -22.029 flat angles P-C4'-P energy: -15.211 tors. eta vs tors. theta energy: -28.904 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: 1 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -333.645520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.645520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.564071 (E_RNA) where: Base-Base interactions energy: -227.732 where: short stacking energy: -98.596 Base-Backbone interact. energy: -0.019 local terms energy: -106.812528 where: bonds (distance) C4'-P energy: -18.695 bonds (distance) P-C4' energy: -22.213 flat angles C4'-P-C4' energy: -20.473 flat angles P-C4'-P energy: -15.622 tors. eta vs tors. theta energy: -29.809 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -406.561187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.561187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.776022 (E_RNA) where: Base-Base interactions energy: -271.061 where: short stacking energy: -114.748 Base-Backbone interact. energy: -0.011 local terms energy: -135.704004 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -26.207 flat angles C4'-P-C4' energy: -29.531 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -39.106 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: 438 Temperature: 0.950000 Total energy: -412.009327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.009327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.111619 (E_RNA) where: Base-Base interactions energy: -281.273 where: short stacking energy: -124.282 Base-Backbone interact. energy: -1.160 local terms energy: -129.678121 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -20.068 flat angles C4'-P-C4' energy: -27.770 flat angles P-C4'-P energy: -17.859 tors. eta vs tors. theta energy: -38.652 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: 3 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -399.095373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.095373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.272879 (E_RNA) where: Base-Base interactions energy: -278.255 where: short stacking energy: -121.120 Base-Backbone interact. energy: -1.007 local terms energy: -120.010702 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -27.199 flat angles P-C4'-P energy: -8.923 tors. eta vs tors. theta energy: -34.976 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: 8 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -403.418320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.418320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.595299 (E_RNA) where: Base-Base interactions energy: -271.762 where: short stacking energy: -118.346 Base-Backbone interact. energy: -0.070 local terms energy: -131.763599 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -26.227 flat angles C4'-P-C4' energy: -24.934 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -33.718 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: 10 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -370.168002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.168002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.486139 (E_RNA) where: Base-Base interactions energy: -253.047 where: short stacking energy: -105.335 Base-Backbone interact. energy: -0.074 local terms energy: -117.365108 where: bonds (distance) C4'-P energy: -20.221 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -21.029 flat angles P-C4'-P energy: -16.765 tors. eta vs tors. theta energy: -34.213 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: 7 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -366.122069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.122069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.356124 (E_RNA) where: Base-Base interactions energy: -246.531 where: short stacking energy: -112.828 Base-Backbone interact. energy: -0.100 local terms energy: -120.724683 where: bonds (distance) C4'-P energy: -21.065 bonds (distance) P-C4' energy: -17.707 flat angles C4'-P-C4' energy: -26.706 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: -36.783 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: 7, replica: 2 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -362.776569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.776569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.974398 (E_RNA) where: Base-Base interactions energy: -257.181 where: short stacking energy: -107.333 Base-Backbone interact. energy: -0.432 local terms energy: -105.360662 where: bonds (distance) C4'-P energy: -10.524 bonds (distance) P-C4' energy: -21.534 flat angles C4'-P-C4' energy: -23.330 flat angles P-C4'-P energy: -15.636 tors. eta vs tors. theta energy: -34.336 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: 8, replica: 4 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -341.992080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.992080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.096622 (E_RNA) where: Base-Base interactions energy: -250.091 where: short stacking energy: -109.902 Base-Backbone interact. energy: -0.792 local terms energy: -91.213737 where: bonds (distance) C4'-P energy: -12.442 bonds (distance) P-C4' energy: -18.056 flat angles C4'-P-C4' energy: -20.947 flat angles P-C4'-P energy: -16.473 tors. eta vs tors. theta energy: -23.296 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: 438 Temperature: 1.300000 Total energy: -359.023775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.023775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.265063 (E_RNA) where: Base-Base interactions energy: -241.926 where: short stacking energy: -107.933 Base-Backbone interact. energy: -0.208 local terms energy: -117.131733 where: bonds (distance) C4'-P energy: -22.100 bonds (distance) P-C4' energy: -23.944 flat angles C4'-P-C4' energy: -25.517 flat angles P-C4'-P energy: -16.129 tors. eta vs tors. theta energy: -29.442 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: 9 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -327.676291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.676291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.729067 (E_RNA) where: Base-Base interactions energy: -232.809 where: short stacking energy: -100.311 Base-Backbone interact. energy: -0.743 local terms energy: -94.177284 where: bonds (distance) C4'-P energy: -18.931 bonds (distance) P-C4' energy: -19.534 flat angles C4'-P-C4' energy: -21.476 flat angles P-C4'-P energy: -7.992 tors. eta vs tors. theta energy: -26.245 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: 5 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -424.791101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.791101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.942651 (E_RNA) where: Base-Base interactions energy: -289.154 where: short stacking energy: -136.717 Base-Backbone interact. energy: -0.886 local terms energy: -134.902929 where: bonds (distance) C4'-P energy: -22.287 bonds (distance) P-C4' energy: -28.132 flat angles C4'-P-C4' energy: -27.306 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -35.894 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -419.694234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.694234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.501099 (E_RNA) where: Base-Base interactions energy: -292.430 where: short stacking energy: -125.816 Base-Backbone interact. energy: -0.337 local terms energy: -127.734359 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -22.972 flat angles C4'-P-C4' energy: -25.848 flat angles P-C4'-P energy: -19.078 tors. eta vs tors. theta energy: -35.320 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -409.956809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.956809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.301568 (E_RNA) where: Base-Base interactions energy: -275.948 where: short stacking energy: -124.072 Base-Backbone interact. energy: -0.753 local terms energy: -133.600320 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -24.014 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: -38.552 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: 10 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -394.598331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.598331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.623461 (E_RNA) where: Base-Base interactions energy: -271.444 where: short stacking energy: -116.782 Base-Backbone interact. energy: -0.025 local terms energy: -123.154149 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -24.996 flat angles C4'-P-C4' energy: -24.156 flat angles P-C4'-P energy: -16.723 tors. eta vs tors. theta energy: -33.773 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: 439 Temperature: 1.100000 Total energy: -383.641816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.641816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.828003 (E_RNA) where: Base-Base interactions energy: -258.532 where: short stacking energy: -118.209 Base-Backbone interact. energy: -0.983 local terms energy: -124.312549 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -25.729 flat angles C4'-P-C4' energy: -25.785 flat angles P-C4'-P energy: -17.494 tors. eta vs tors. theta energy: -30.828 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: 7 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -387.069719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.069719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.378925 (E_RNA) where: Base-Base interactions energy: -265.483 where: short stacking energy: -122.129 Base-Backbone interact. energy: -0.611 local terms energy: -121.284411 where: bonds (distance) C4'-P energy: -22.241 bonds (distance) P-C4' energy: -18.293 flat angles C4'-P-C4' energy: -27.138 flat angles P-C4'-P energy: -15.482 tors. eta vs tors. theta energy: -38.131 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -350.215686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.215686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.569070 (E_RNA) where: Base-Base interactions energy: -239.910 where: short stacking energy: -98.515 Base-Backbone interact. energy: -0.368 local terms energy: -110.290926 where: bonds (distance) C4'-P energy: -18.168 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -26.983 flat angles P-C4'-P energy: -14.582 tors. eta vs tors. theta energy: -26.222 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -343.921720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.921720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.069461 (E_RNA) where: Base-Base interactions energy: -226.315 where: short stacking energy: -96.525 Base-Backbone interact. energy: -0.609 local terms energy: -117.144964 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -22.713 flat angles C4'-P-C4' energy: -26.229 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: -27.121 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: 9, replica: 4 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -352.971562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.971562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.689641 (E_RNA) where: Base-Base interactions energy: -241.086 where: short stacking energy: -108.934 Base-Backbone interact. energy: 0.401 local terms energy: -114.004529 where: bonds (distance) C4'-P energy: -20.890 bonds (distance) P-C4' energy: -22.810 flat angles C4'-P-C4' energy: -24.793 flat angles P-C4'-P energy: -13.983 tors. eta vs tors. theta energy: -31.529 Dist. restrs. and SS energy: 1.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -334.423973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.423973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.936006 (E_RNA) where: Base-Base interactions energy: -229.750 where: short stacking energy: -105.781 Base-Backbone interact. energy: -0.076 local terms energy: -105.110777 where: bonds (distance) C4'-P energy: -12.868 bonds (distance) P-C4' energy: -20.315 flat angles C4'-P-C4' energy: -16.969 flat angles P-C4'-P energy: -18.962 tors. eta vs tors. theta energy: -35.996 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -411.541364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.541364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.564758 (E_RNA) where: Base-Base interactions energy: -283.984 where: short stacking energy: -120.955 Base-Backbone interact. energy: -0.224 local terms energy: -127.355973 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -25.654 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -36.457 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: 3 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -416.241534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.241534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.452863 (E_RNA) where: Base-Base interactions energy: -289.246 where: short stacking energy: -129.661 Base-Backbone interact. energy: -0.646 local terms energy: -126.560673 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -22.544 flat angles P-C4'-P energy: -20.548 tors. eta vs tors. theta energy: -36.182 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -391.495537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.495537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.595101 (E_RNA) where: Base-Base interactions energy: -267.379 where: short stacking energy: -115.775 Base-Backbone interact. energy: -0.071 local terms energy: -124.144715 where: bonds (distance) C4'-P energy: -20.320 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -23.508 flat angles P-C4'-P energy: -17.459 tors. eta vs tors. theta energy: -34.299 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: 440 Temperature: 1.050000 Total energy: -403.856616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.856616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.904701 (E_RNA) where: Base-Base interactions energy: -284.626 where: short stacking energy: -125.685 Base-Backbone interact. energy: -0.008 local terms energy: -119.270484 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -19.856 flat angles C4'-P-C4' energy: -26.440 flat angles P-C4'-P energy: -18.159 tors. eta vs tors. theta energy: -33.670 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: 7 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -379.973234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.973234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.066681 (E_RNA) where: Base-Base interactions energy: -262.534 where: short stacking energy: -116.505 Base-Backbone interact. energy: -0.233 local terms energy: -117.299399 where: bonds (distance) C4'-P energy: -22.050 bonds (distance) P-C4' energy: -26.434 flat angles C4'-P-C4' energy: -22.650 flat angles P-C4'-P energy: -14.012 tors. eta vs tors. theta energy: -32.153 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: 8 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -374.969235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.969235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.528734 (E_RNA) where: Base-Base interactions energy: -257.175 where: short stacking energy: -127.808 Base-Backbone interact. energy: 0.666 local terms energy: -119.020028 where: bonds (distance) C4'-P energy: -23.193 bonds (distance) P-C4' energy: -19.272 flat angles C4'-P-C4' energy: -24.889 flat angles P-C4'-P energy: -16.325 tors. eta vs tors. theta energy: -35.341 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -361.746154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.746154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.832383 (E_RNA) where: Base-Base interactions energy: -249.328 where: short stacking energy: -104.809 Base-Backbone interact. energy: -0.659 local terms energy: -111.845341 where: bonds (distance) C4'-P energy: -21.859 bonds (distance) P-C4' energy: -22.659 flat angles C4'-P-C4' energy: -23.761 flat angles P-C4'-P energy: -16.039 tors. eta vs tors. theta energy: -27.527 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: 2 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -343.166900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.166900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.616762 (E_RNA) where: Base-Base interactions energy: -238.406 where: short stacking energy: -99.073 Base-Backbone interact. energy: -0.765 local terms energy: -104.445078 where: bonds (distance) C4'-P energy: -21.963 bonds (distance) P-C4' energy: -22.122 flat angles C4'-P-C4' energy: -25.844 flat angles P-C4'-P energy: -8.490 tors. eta vs tors. theta energy: -26.026 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: 9 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -353.583207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.583207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.267251 (E_RNA) where: Base-Base interactions energy: -244.802 where: short stacking energy: -107.174 Base-Backbone interact. energy: -0.805 local terms energy: -108.660423 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -19.822 flat angles P-C4'-P energy: -13.312 tors. eta vs tors. theta energy: -28.657 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -345.086598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.086598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.659992 (E_RNA) where: Base-Base interactions energy: -228.584 where: short stacking energy: -99.385 Base-Backbone interact. energy: -0.025 local terms energy: -117.051226 where: bonds (distance) C4'-P energy: -19.852 bonds (distance) P-C4' energy: -22.277 flat angles C4'-P-C4' energy: -27.224 flat angles P-C4'-P energy: -16.777 tors. eta vs tors. theta energy: -30.921 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: 5 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -423.403526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.403526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.831410 (E_RNA) where: Base-Base interactions energy: -286.402 where: short stacking energy: -129.388 Base-Backbone interact. energy: 0.526 local terms energy: -137.956260 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -27.129 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -40.574 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: 2, replica: 3 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -411.421307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.421307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.469092 (E_RNA) where: Base-Base interactions energy: -282.773 where: short stacking energy: -135.320 Base-Backbone interact. energy: -0.133 local terms energy: -128.563253 where: bonds (distance) C4'-P energy: -26.845 bonds (distance) P-C4' energy: -19.348 flat angles C4'-P-C4' energy: -27.481 flat angles P-C4'-P energy: -15.440 tors. eta vs tors. theta energy: -39.450 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -398.037641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.037641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.572833 (E_RNA) where: Base-Base interactions energy: -263.825 where: short stacking energy: -119.540 Base-Backbone interact. energy: -0.136 local terms energy: -134.611386 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -29.069 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -35.460 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -404.719513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.719513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.080843 (E_RNA) where: Base-Base interactions energy: -275.906 where: short stacking energy: -130.546 Base-Backbone interact. energy: -0.008 local terms energy: -129.166825 where: bonds (distance) C4'-P energy: -23.992 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -28.688 flat angles P-C4'-P energy: -15.877 tors. eta vs tors. theta energy: -35.714 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -376.328785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.328785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.584576 (E_RNA) where: Base-Base interactions energy: -267.615 where: short stacking energy: -121.702 Base-Backbone interact. energy: 0.254 local terms energy: -109.223431 where: bonds (distance) C4'-P energy: -18.679 bonds (distance) P-C4' energy: -15.613 flat angles C4'-P-C4' energy: -25.762 flat angles P-C4'-P energy: -13.554 tors. eta vs tors. theta energy: -35.616 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -371.039372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.039372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.247307 (E_RNA) where: Base-Base interactions energy: -258.207 where: short stacking energy: -108.704 Base-Backbone interact. energy: -0.455 local terms energy: -112.584433 where: bonds (distance) C4'-P energy: -19.943 bonds (distance) P-C4' energy: -21.902 flat angles C4'-P-C4' energy: -22.673 flat angles P-C4'-P energy: -15.712 tors. eta vs tors. theta energy: -32.355 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -347.742169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.742169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.513278 (E_RNA) where: Base-Base interactions energy: -230.280 where: short stacking energy: -102.036 Base-Backbone interact. energy: -0.320 local terms energy: -117.913169 where: bonds (distance) C4'-P energy: -22.369 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -20.137 flat angles P-C4'-P energy: -17.337 tors. eta vs tors. theta energy: -33.274 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: 8, replica: 9 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -361.302439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.302439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.324769 (E_RNA) where: Base-Base interactions energy: -247.568 where: short stacking energy: -110.385 Base-Backbone interact. energy: 0.880 local terms energy: -114.636806 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -23.352 flat angles P-C4'-P energy: -11.221 tors. eta vs tors. theta energy: -32.349 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: 2 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -342.303703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.303703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.539242 (E_RNA) where: Base-Base interactions energy: -242.537 where: short stacking energy: -101.560 Base-Backbone interact. energy: -0.150 local terms energy: -99.852284 where: bonds (distance) C4'-P energy: -17.037 bonds (distance) P-C4' energy: -16.869 flat angles C4'-P-C4' energy: -19.730 flat angles P-C4'-P energy: -16.728 tors. eta vs tors. theta energy: -29.488 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -347.740023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.740023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.157898 (E_RNA) where: Base-Base interactions energy: -234.597 where: short stacking energy: -100.212 Base-Backbone interact. energy: -0.004 local terms energy: -113.556687 where: bonds (distance) C4'-P energy: -22.199 bonds (distance) P-C4' energy: -17.749 flat angles C4'-P-C4' energy: -24.486 flat angles P-C4'-P energy: -16.417 tors. eta vs tors. theta energy: -32.705 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -419.814481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.814481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.113098 (E_RNA) where: Base-Base interactions energy: -287.775 where: short stacking energy: -129.571 Base-Backbone interact. energy: -0.617 local terms energy: -131.721579 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -22.811 flat angles C4'-P-C4' energy: -26.462 flat angles P-C4'-P energy: -19.212 tors. eta vs tors. theta energy: -37.912 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -413.049398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.049398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.234769 (E_RNA) where: Base-Base interactions energy: -278.426 where: short stacking energy: -128.262 Base-Backbone interact. energy: -0.024 local terms energy: -134.784594 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -20.846 flat angles C4'-P-C4' energy: -25.889 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -39.288 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -408.853110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.853110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.292261 (E_RNA) where: Base-Base interactions energy: -277.613 where: short stacking energy: -125.412 Base-Backbone interact. energy: -0.181 local terms energy: -131.498463 where: bonds (distance) C4'-P energy: -22.775 bonds (distance) P-C4' energy: -23.876 flat angles C4'-P-C4' energy: -22.645 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -40.222 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: 4, replica: 6 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -398.779070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.779070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.958712 (E_RNA) where: Base-Base interactions energy: -275.855 where: short stacking energy: -116.617 Base-Backbone interact. energy: -0.433 local terms energy: -122.670732 where: bonds (distance) C4'-P energy: -23.694 bonds (distance) P-C4' energy: -21.033 flat angles C4'-P-C4' energy: -26.956 flat angles P-C4'-P energy: -16.944 tors. eta vs tors. theta energy: -34.044 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -382.474845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.474845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.681674 (E_RNA) where: Base-Base interactions energy: -257.840 where: short stacking energy: -117.332 Base-Backbone interact. energy: -0.661 local terms energy: -124.180492 where: bonds (distance) C4'-P energy: -20.364 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -24.711 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: -34.615 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: 1 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -371.594545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.594545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.999294 (E_RNA) where: Base-Base interactions energy: -248.022 where: short stacking energy: -104.089 Base-Backbone interact. energy: -0.694 local terms energy: -123.283196 where: bonds (distance) C4'-P energy: -21.516 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -24.331 flat angles P-C4'-P energy: -18.591 tors. eta vs tors. theta energy: -31.149 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: 7, replica: 9 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -373.637116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.637116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.006625 (E_RNA) where: Base-Base interactions energy: -254.281 where: short stacking energy: -113.883 Base-Backbone interact. energy: -0.015 local terms energy: -119.709982 where: bonds (distance) C4'-P energy: -17.068 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -22.730 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -37.765 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: 8 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -350.566029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.566029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.914349 (E_RNA) where: Base-Base interactions energy: -238.834 where: short stacking energy: -109.073 Base-Backbone interact. energy: -1.295 local terms energy: -110.785000 where: bonds (distance) C4'-P energy: -23.826 bonds (distance) P-C4' energy: -16.776 flat angles C4'-P-C4' energy: -23.195 flat angles P-C4'-P energy: -20.425 tors. eta vs tors. theta energy: -26.564 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: 4 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -337.635648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.635648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.834192 (E_RNA) where: Base-Base interactions energy: -247.135 where: short stacking energy: -107.054 Base-Backbone interact. energy: 0.821 local terms energy: -91.520330 where: bonds (distance) C4'-P energy: -18.875 bonds (distance) P-C4' energy: -14.953 flat angles C4'-P-C4' energy: -15.906 flat angles P-C4'-P energy: -13.623 tors. eta vs tors. theta energy: -28.163 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: 2 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -337.342566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.342566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.964131 (E_RNA) where: Base-Base interactions energy: -230.012 where: short stacking energy: -110.994 Base-Backbone interact. energy: -0.925 local terms energy: -107.027428 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -20.781 flat angles C4'-P-C4' energy: -17.514 flat angles P-C4'-P energy: -13.461 tors. eta vs tors. theta energy: -32.015 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: 1, replica: 3 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -419.323437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.323437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.909996 (E_RNA) where: Base-Base interactions energy: -280.771 where: short stacking energy: -129.509 Base-Backbone interact. energy: -0.219 local terms energy: -138.919683 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -39.944 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: 2, replica: 10 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -410.869319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.869319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.952077 (E_RNA) where: Base-Base interactions energy: -284.990 where: short stacking energy: -121.592 Base-Backbone interact. energy: -0.433 local terms energy: -125.529394 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -21.458 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -15.188 tors. eta vs tors. theta energy: -38.018 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: 5 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -398.693840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.693840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.813911 (E_RNA) where: Base-Base interactions energy: -272.473 where: short stacking energy: -115.679 Base-Backbone interact. energy: -0.228 local terms energy: -126.113026 where: bonds (distance) C4'-P energy: -21.673 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -24.632 flat angles P-C4'-P energy: -15.215 tors. eta vs tors. theta energy: -38.043 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: 443 Temperature: 1.050000 Total energy: -394.454126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.454126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.567962 (E_RNA) where: Base-Base interactions energy: -266.800 where: short stacking energy: -118.918 Base-Backbone interact. energy: -0.061 local terms energy: -127.707397 where: bonds (distance) C4'-P energy: -21.372 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -27.518 flat angles P-C4'-P energy: -15.135 tors. eta vs tors. theta energy: -39.242 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: 7 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -379.449979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.449979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.758833 (E_RNA) where: Base-Base interactions energy: -256.815 where: short stacking energy: -118.423 Base-Backbone interact. energy: -0.006 local terms energy: -122.937607 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -19.250 flat angles C4'-P-C4' energy: -27.961 flat angles P-C4'-P energy: -15.936 tors. eta vs tors. theta energy: -36.939 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -359.641620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.641620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.835027 (E_RNA) where: Base-Base interactions energy: -254.161 where: short stacking energy: -115.327 Base-Backbone interact. energy: -1.240 local terms energy: -104.434069 where: bonds (distance) C4'-P energy: -16.215 bonds (distance) P-C4' energy: -17.627 flat angles C4'-P-C4' energy: -23.116 flat angles P-C4'-P energy: -14.444 tors. eta vs tors. theta energy: -33.032 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: 1 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -364.329751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.329751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.493812 (E_RNA) where: Base-Base interactions energy: -253.551 where: short stacking energy: -112.777 Base-Backbone interact. energy: -0.804 local terms energy: -110.138784 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -17.881 flat angles C4'-P-C4' energy: -25.244 flat angles P-C4'-P energy: -13.154 tors. eta vs tors. theta energy: -33.582 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: 443 Temperature: 1.250000 Total energy: -344.521016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.521016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.847577 (E_RNA) where: Base-Base interactions energy: -239.064 where: short stacking energy: -103.200 Base-Backbone interact. energy: -0.006 local terms energy: -105.777442 where: bonds (distance) C4'-P energy: -18.527 bonds (distance) P-C4' energy: -17.647 flat angles C4'-P-C4' energy: -20.836 flat angles P-C4'-P energy: -17.294 tors. eta vs tors. theta energy: -31.473 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -341.232751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.232751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.329780 (E_RNA) where: Base-Base interactions energy: -230.778 where: short stacking energy: -98.292 Base-Backbone interact. energy: 4.188 local terms energy: -114.740682 where: bonds (distance) C4'-P energy: -18.313 bonds (distance) P-C4' energy: -22.454 flat angles C4'-P-C4' energy: -23.580 flat angles P-C4'-P energy: -17.769 tors. eta vs tors. theta energy: -32.623 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: 443 Temperature: 1.350000 Total energy: -327.713371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.713371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.929920 (E_RNA) where: Base-Base interactions energy: -232.697 where: short stacking energy: -100.458 Base-Backbone interact. energy: -0.164 local terms energy: -95.068616 where: bonds (distance) C4'-P energy: -16.978 bonds (distance) P-C4' energy: -5.331 flat angles C4'-P-C4' energy: -22.318 flat angles P-C4'-P energy: -16.270 tors. eta vs tors. theta energy: -34.172 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -425.282611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.282611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.361605 (E_RNA) where: Base-Base interactions energy: -293.890 where: short stacking energy: -128.107 Base-Backbone interact. energy: -0.645 local terms energy: -130.826769 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -27.386 flat angles P-C4'-P energy: -17.645 tors. eta vs tors. theta energy: -36.317 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: 2, replica: 3 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -407.005468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.005468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.224771 (E_RNA) where: Base-Base interactions energy: -283.086 where: short stacking energy: -126.350 Base-Backbone interact. energy: -0.006 local terms energy: -124.133200 where: bonds (distance) C4'-P energy: -17.363 bonds (distance) P-C4' energy: -22.964 flat angles C4'-P-C4' energy: -28.847 flat angles P-C4'-P energy: -15.348 tors. eta vs tors. theta energy: -39.610 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: 6 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -395.392261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.392261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.626789 (E_RNA) where: Base-Base interactions energy: -276.617 where: short stacking energy: -128.613 Base-Backbone interact. energy: -0.133 local terms energy: -118.877355 where: bonds (distance) C4'-P energy: -17.969 bonds (distance) P-C4' energy: -22.723 flat angles C4'-P-C4' energy: -25.538 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: -35.634 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: 5 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -382.522442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.522442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.805478 (E_RNA) where: Base-Base interactions energy: -267.758 where: short stacking energy: -121.722 Base-Backbone interact. energy: -0.433 local terms energy: -114.614229 where: bonds (distance) C4'-P energy: -19.160 bonds (distance) P-C4' energy: -19.510 flat angles C4'-P-C4' energy: -22.957 flat angles P-C4'-P energy: -14.725 tors. eta vs tors. theta energy: -38.262 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -379.230139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.230139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.746789 (E_RNA) where: Base-Base interactions energy: -266.566 where: short stacking energy: -106.120 Base-Backbone interact. energy: -0.167 local terms energy: -113.013596 where: bonds (distance) C4'-P energy: -21.263 bonds (distance) P-C4' energy: -19.645 flat angles C4'-P-C4' energy: -25.091 flat angles P-C4'-P energy: -16.172 tors. eta vs tors. theta energy: -30.843 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -373.628979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.628979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.662522 (E_RNA) where: Base-Base interactions energy: -254.890 where: short stacking energy: -111.695 Base-Backbone interact. energy: -0.261 local terms energy: -118.511109 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -23.505 flat angles C4'-P-C4' energy: -21.380 flat angles P-C4'-P energy: -15.427 tors. eta vs tors. theta energy: -31.500 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: 7, replica: 1 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -364.999234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.999234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.069875 (E_RNA) where: Base-Base interactions energy: -254.432 where: short stacking energy: -120.312 Base-Backbone interact. energy: -0.011 local terms energy: -110.627064 where: bonds (distance) C4'-P energy: -19.281 bonds (distance) P-C4' energy: -11.488 flat angles C4'-P-C4' energy: -23.129 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -36.679 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -368.411365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.411365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.873602 (E_RNA) where: Base-Base interactions energy: -263.615 where: short stacking energy: -114.917 Base-Backbone interact. energy: -0.001 local terms energy: -105.257414 where: bonds (distance) C4'-P energy: -18.046 bonds (distance) P-C4' energy: -17.741 flat angles C4'-P-C4' energy: -20.219 flat angles P-C4'-P energy: -14.891 tors. eta vs tors. theta energy: -34.361 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: 8 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -356.197594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.197594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.357642 (E_RNA) where: Base-Base interactions energy: -247.690 where: short stacking energy: -103.897 Base-Backbone interact. energy: -0.436 local terms energy: -108.232462 where: bonds (distance) C4'-P energy: -15.743 bonds (distance) P-C4' energy: -21.988 flat angles C4'-P-C4' energy: -24.920 flat angles P-C4'-P energy: -11.265 tors. eta vs tors. theta energy: -34.317 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: 444 Temperature: 1.350000 Total energy: -340.168243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.168243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.589090 (E_RNA) where: Base-Base interactions energy: -239.266 where: short stacking energy: -104.419 Base-Backbone interact. energy: -0.709 local terms energy: -100.613976 where: bonds (distance) C4'-P energy: -12.420 bonds (distance) P-C4' energy: -19.527 flat angles C4'-P-C4' energy: -24.407 flat angles P-C4'-P energy: -12.856 tors. eta vs tors. theta energy: -31.405 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -425.779591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.779591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.896667 (E_RNA) where: Base-Base interactions energy: -293.309 where: short stacking energy: -134.929 Base-Backbone interact. energy: -0.487 local terms energy: -132.101030 where: bonds (distance) C4'-P energy: -21.859 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -28.718 flat angles P-C4'-P energy: -17.234 tors. eta vs tors. theta energy: -40.460 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: 445 Temperature: 0.950000 Total energy: -412.943533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.943533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.608507 (E_RNA) where: Base-Base interactions energy: -279.283 where: short stacking energy: -127.322 Base-Backbone interact. energy: -0.005 local terms energy: -134.320431 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -26.967 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -38.624 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: 3, replica: 3 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -402.120637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.120637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.376145 (E_RNA) where: Base-Base interactions energy: -274.485 where: short stacking energy: -128.968 Base-Backbone interact. energy: -0.006 local terms energy: -127.884390 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -18.027 flat angles C4'-P-C4' energy: -28.370 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -35.252 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: 7 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -389.957021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.957021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.286116 (E_RNA) where: Base-Base interactions energy: -271.538 where: short stacking energy: -116.017 Base-Backbone interact. energy: -0.025 local terms energy: -118.722649 where: bonds (distance) C4'-P energy: -22.746 bonds (distance) P-C4' energy: -22.714 flat angles C4'-P-C4' energy: -21.014 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -35.454 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -374.130262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.130262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.308663 (E_RNA) where: Base-Base interactions energy: -254.003 where: short stacking energy: -115.183 Base-Backbone interact. energy: -0.435 local terms energy: -119.870802 where: bonds (distance) C4'-P energy: -24.622 bonds (distance) P-C4' energy: -16.337 flat angles C4'-P-C4' energy: -27.677 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -29.844 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: 1 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -392.465175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.465175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.761622 (E_RNA) where: Base-Base interactions energy: -265.161 where: short stacking energy: -115.811 Base-Backbone interact. energy: 0.015 local terms energy: -127.615431 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -24.066 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -35.404 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: 445 Temperature: 1.200000 Total energy: -360.935980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.935980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.071931 (E_RNA) where: Base-Base interactions energy: -239.729 where: short stacking energy: -106.971 Base-Backbone interact. energy: -0.015 local terms energy: -121.327408 where: bonds (distance) C4'-P energy: -17.338 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -15.977 tors. eta vs tors. theta energy: -33.548 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: 8, replica: 8 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -361.159524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.159524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.805066 (E_RNA) where: Base-Base interactions energy: -249.319 where: short stacking energy: -117.121 Base-Backbone interact. energy: -0.001 local terms energy: -112.485794 where: bonds (distance) C4'-P energy: -15.521 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -24.954 flat angles P-C4'-P energy: -13.547 tors. eta vs tors. theta energy: -33.336 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -350.629153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.629153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.731773 (E_RNA) where: Base-Base interactions energy: -242.099 where: short stacking energy: -107.724 Base-Backbone interact. energy: -0.001 local terms energy: -108.632323 where: bonds (distance) C4'-P energy: -14.321 bonds (distance) P-C4' energy: -22.492 flat angles C4'-P-C4' energy: -24.033 flat angles P-C4'-P energy: -16.863 tors. eta vs tors. theta energy: -30.924 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -325.394287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.394287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.720353 (E_RNA) where: Base-Base interactions energy: -227.322 where: short stacking energy: -93.363 Base-Backbone interact. energy: -0.600 local terms energy: -97.797791 where: bonds (distance) C4'-P energy: -22.498 bonds (distance) P-C4' energy: -18.427 flat angles C4'-P-C4' energy: -18.541 flat angles P-C4'-P energy: -13.153 tors. eta vs tors. theta energy: -25.179 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: 6 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -418.732793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.732793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.359776 (E_RNA) where: Base-Base interactions energy: -290.367 where: short stacking energy: -135.043 Base-Backbone interact. energy: -0.021 local terms energy: -128.971739 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -24.260 flat angles C4'-P-C4' energy: -23.912 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -37.939 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: 2, replica: 10 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -417.998607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.998607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.199532 (E_RNA) where: Base-Base interactions energy: -294.050 where: short stacking energy: -133.394 Base-Backbone interact. energy: -0.012 local terms energy: -124.137274 where: bonds (distance) C4'-P energy: -16.287 bonds (distance) P-C4' energy: -26.375 flat angles C4'-P-C4' energy: -24.648 flat angles P-C4'-P energy: -17.721 tors. eta vs tors. theta energy: -39.106 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -392.302253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.302253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.349843 (E_RNA) where: Base-Base interactions energy: -276.337 where: short stacking energy: -116.594 Base-Backbone interact. energy: -0.022 local terms energy: -115.991464 where: bonds (distance) C4'-P energy: -16.697 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -26.946 flat angles P-C4'-P energy: -13.845 tors. eta vs tors. theta energy: -32.609 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: 4, replica: 3 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -398.355955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.355955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.446220 (E_RNA) where: Base-Base interactions energy: -274.334 where: short stacking energy: -126.923 Base-Backbone interact. energy: 0.009 local terms energy: -124.121579 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -23.375 flat angles C4'-P-C4' energy: -26.270 flat angles P-C4'-P energy: -14.152 tors. eta vs tors. theta energy: -37.932 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: 1 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -373.287364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.287364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.698034 (E_RNA) where: Base-Base interactions energy: -252.623 where: short stacking energy: -110.266 Base-Backbone interact. energy: -0.161 local terms energy: -120.914779 where: bonds (distance) C4'-P energy: -23.495 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -19.744 flat angles P-C4'-P energy: -19.132 tors. eta vs tors. theta energy: -33.005 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: 5 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -380.112435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.112435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.504440 (E_RNA) where: Base-Base interactions energy: -253.666 where: short stacking energy: -121.386 Base-Backbone interact. energy: -0.240 local terms energy: -126.599136 where: bonds (distance) C4'-P energy: -23.203 bonds (distance) P-C4' energy: -18.891 flat angles C4'-P-C4' energy: -25.329 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -38.248 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -350.136389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.136389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.545858 (E_RNA) where: Base-Base interactions energy: -249.211 where: short stacking energy: -113.473 Base-Backbone interact. energy: -0.577 local terms energy: -100.757938 where: bonds (distance) C4'-P energy: -14.312 bonds (distance) P-C4' energy: -18.955 flat angles C4'-P-C4' energy: -22.651 flat angles P-C4'-P energy: -15.012 tors. eta vs tors. theta energy: -29.829 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -363.388831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.388831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.612516 (E_RNA) where: Base-Base interactions energy: -247.106 where: short stacking energy: -108.575 Base-Backbone interact. energy: -0.051 local terms energy: -116.455008 where: bonds (distance) C4'-P energy: -25.185 bonds (distance) P-C4' energy: -19.980 flat angles C4'-P-C4' energy: -21.082 flat angles P-C4'-P energy: -13.498 tors. eta vs tors. theta energy: -36.711 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: 9, replica: 2 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -336.834228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.834228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.148734 (E_RNA) where: Base-Base interactions energy: -233.163 where: short stacking energy: -101.657 Base-Backbone interact. energy: -0.754 local terms energy: -103.231916 where: bonds (distance) C4'-P energy: -19.927 bonds (distance) P-C4' energy: -17.412 flat angles C4'-P-C4' energy: -22.265 flat angles P-C4'-P energy: -18.869 tors. eta vs tors. theta energy: -24.759 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: 446 Temperature: 1.350000 Total energy: -342.639300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.639300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.934381 (E_RNA) where: Base-Base interactions energy: -231.197 where: short stacking energy: -102.973 Base-Backbone interact. energy: -0.511 local terms energy: -111.225791 where: bonds (distance) C4'-P energy: -19.793 bonds (distance) P-C4' energy: -21.136 flat angles C4'-P-C4' energy: -24.399 flat angles P-C4'-P energy: -15.557 tors. eta vs tors. theta energy: -30.341 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: 1, replica: 6 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -418.335254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.335254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.589715 (E_RNA) where: Base-Base interactions energy: -288.113 where: short stacking energy: -130.126 Base-Backbone interact. energy: -0.005 local terms energy: -130.472233 where: bonds (distance) C4'-P energy: -26.898 bonds (distance) P-C4' energy: -19.297 flat angles C4'-P-C4' energy: -27.524 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -37.857 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -428.557390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.557390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.196703 (E_RNA) where: Base-Base interactions energy: -292.433 where: short stacking energy: -125.463 Base-Backbone interact. energy: -1.055 local terms energy: -135.708951 where: bonds (distance) C4'-P energy: -22.543 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -26.916 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -39.884 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -396.030992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.030992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.065435 (E_RNA) where: Base-Base interactions energy: -268.482 where: short stacking energy: -116.397 Base-Backbone interact. energy: -0.245 local terms energy: -127.338901 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -26.770 flat angles C4'-P-C4' energy: -26.884 flat angles P-C4'-P energy: -17.071 tors. eta vs tors. theta energy: -31.005 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: 3 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -397.117709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.117709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.117709 (E_RNA) where: Base-Base interactions energy: -268.864 where: short stacking energy: -119.076 Base-Backbone interact. energy: -0.048 local terms energy: -128.206452 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -23.597 flat angles C4'-P-C4' energy: -26.346 flat angles P-C4'-P energy: -19.599 tors. eta vs tors. theta energy: -35.348 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: 1 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -402.221642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.221642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.546579 (E_RNA) where: Base-Base interactions energy: -274.104 where: short stacking energy: -120.785 Base-Backbone interact. energy: -0.096 local terms energy: -128.347378 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -25.126 flat angles P-C4'-P energy: -15.085 tors. eta vs tors. theta energy: -38.843 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -368.968970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.968970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.271963 (E_RNA) where: Base-Base interactions energy: -254.461 where: short stacking energy: -109.664 Base-Backbone interact. energy: -0.761 local terms energy: -114.049322 where: bonds (distance) C4'-P energy: -19.853 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -22.976 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -30.606 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: 5 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -360.887591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.887591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.098332 (E_RNA) where: Base-Base interactions energy: -249.154 where: short stacking energy: -99.617 Base-Backbone interact. energy: 0.993 local terms energy: -112.937639 where: bonds (distance) C4'-P energy: -19.739 bonds (distance) P-C4' energy: -20.170 flat angles C4'-P-C4' energy: -20.629 flat angles P-C4'-P energy: -17.847 tors. eta vs tors. theta energy: -34.553 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: 2 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -339.895157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.895157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.183997 (E_RNA) where: Base-Base interactions energy: -227.679 where: short stacking energy: -92.906 Base-Backbone interact. energy: -0.149 local terms energy: -112.356334 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -19.766 flat angles C4'-P-C4' energy: -26.506 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -24.564 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: 8 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -356.916536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.916536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.156290 (E_RNA) where: Base-Base interactions energy: -253.124 where: short stacking energy: -111.118 Base-Backbone interact. energy: -0.112 local terms energy: -103.920272 where: bonds (distance) C4'-P energy: -16.196 bonds (distance) P-C4' energy: -20.571 flat angles C4'-P-C4' energy: -21.514 flat angles P-C4'-P energy: -12.955 tors. eta vs tors. theta energy: -32.684 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: 4 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -341.296436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.296436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.242880 (E_RNA) where: Base-Base interactions energy: -230.149 where: short stacking energy: -99.521 Base-Backbone interact. energy: -0.622 local terms energy: -111.471660 where: bonds (distance) C4'-P energy: -21.011 bonds (distance) P-C4' energy: -20.236 flat angles C4'-P-C4' energy: -24.162 flat angles P-C4'-P energy: -17.881 tors. eta vs tors. theta energy: -28.182 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -423.338154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.338154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.640128 (E_RNA) where: Base-Base interactions energy: -281.600 where: short stacking energy: -126.055 Base-Backbone interact. energy: -1.387 local terms energy: -140.653196 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -26.914 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -38.789 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -413.695870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.695870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.752500 (E_RNA) where: Base-Base interactions energy: -281.808 where: short stacking energy: -129.992 Base-Backbone interact. energy: -0.099 local terms energy: -131.845087 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -26.728 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -37.505 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: 3 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -405.685003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.685003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.726322 (E_RNA) where: Base-Base interactions energy: -277.558 where: short stacking energy: -123.964 Base-Backbone interact. energy: -0.082 local terms energy: -128.086826 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -22.978 flat angles C4'-P-C4' energy: -26.057 flat angles P-C4'-P energy: -15.423 tors. eta vs tors. theta energy: -39.220 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: 7 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -382.193189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.193189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.527914 (E_RNA) where: Base-Base interactions energy: -269.212 where: short stacking energy: -115.285 Base-Backbone interact. energy: -0.132 local terms energy: -113.184151 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -28.077 flat angles C4'-P-C4' energy: -21.800 flat angles P-C4'-P energy: -11.779 tors. eta vs tors. theta energy: -31.798 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -374.840284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.840284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.044814 (E_RNA) where: Base-Base interactions energy: -264.497 where: short stacking energy: -115.530 Base-Backbone interact. energy: -0.005 local terms energy: -110.541986 where: bonds (distance) C4'-P energy: -20.457 bonds (distance) P-C4' energy: -17.801 flat angles C4'-P-C4' energy: -20.761 flat angles P-C4'-P energy: -18.429 tors. eta vs tors. theta energy: -33.095 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -368.771979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.771979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.847297 (E_RNA) where: Base-Base interactions energy: -258.198 where: short stacking energy: -119.961 Base-Backbone interact. energy: -0.095 local terms energy: -110.554669 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -13.373 flat angles C4'-P-C4' energy: -26.305 flat angles P-C4'-P energy: -14.970 tors. eta vs tors. theta energy: -34.529 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: 2 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -374.191408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.191408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.328485 (E_RNA) where: Base-Base interactions energy: -256.866 where: short stacking energy: -116.498 Base-Backbone interact. energy: -0.532 local terms energy: -116.930322 where: bonds (distance) C4'-P energy: -19.463 bonds (distance) P-C4' energy: -19.450 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -14.808 tors. eta vs tors. theta energy: -34.927 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: 5 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -351.697194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.697194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.906053 (E_RNA) where: Base-Base interactions energy: -246.434 where: short stacking energy: -100.234 Base-Backbone interact. energy: -1.739 local terms energy: -103.732642 where: bonds (distance) C4'-P energy: -15.306 bonds (distance) P-C4' energy: -22.339 flat angles C4'-P-C4' energy: -18.389 flat angles P-C4'-P energy: -16.140 tors. eta vs tors. theta energy: -31.559 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -356.797394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.797394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.492356 (E_RNA) where: Base-Base interactions energy: -239.778 where: short stacking energy: -99.106 Base-Backbone interact. energy: -0.660 local terms energy: -117.054191 where: bonds (distance) C4'-P energy: -20.490 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -25.914 flat angles P-C4'-P energy: -16.291 tors. eta vs tors. theta energy: -27.814 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -348.735729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.735729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.765346 (E_RNA) where: Base-Base interactions energy: -247.930 where: short stacking energy: -104.330 Base-Backbone interact. energy: -0.078 local terms energy: -100.757910 where: bonds (distance) C4'-P energy: -18.220 bonds (distance) P-C4' energy: -18.187 flat angles C4'-P-C4' energy: -22.749 flat angles P-C4'-P energy: -12.049 tors. eta vs tors. theta energy: -29.553 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: 10 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -413.516602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.516602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.793643 (E_RNA) where: Base-Base interactions energy: -278.365 where: short stacking energy: -132.365 Base-Backbone interact. energy: -0.026 local terms energy: -135.402850 where: bonds (distance) C4'-P energy: -23.914 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -27.019 flat angles P-C4'-P energy: -18.257 tors. eta vs tors. theta energy: -39.287 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: 449 Temperature: 0.950000 Total energy: -411.388506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.388506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.299004 (E_RNA) where: Base-Base interactions energy: -287.032 where: short stacking energy: -127.881 Base-Backbone interact. energy: -0.282 local terms energy: -124.984039 where: bonds (distance) C4'-P energy: -19.025 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -24.668 flat angles P-C4'-P energy: -18.054 tors. eta vs tors. theta energy: -42.426 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -401.693853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.693853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.763746 (E_RNA) where: Base-Base interactions energy: -273.308 where: short stacking energy: -120.195 Base-Backbone interact. energy: -0.308 local terms energy: -128.147261 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -21.747 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -36.253 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: 9 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -386.474006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.474006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.508767 (E_RNA) where: Base-Base interactions energy: -260.123 where: short stacking energy: -119.187 Base-Backbone interact. energy: -0.218 local terms energy: -126.167647 where: bonds (distance) C4'-P energy: -20.001 bonds (distance) P-C4' energy: -22.317 flat angles C4'-P-C4' energy: -28.211 flat angles P-C4'-P energy: -17.393 tors. eta vs tors. theta energy: -38.246 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: 7 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -393.051311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.051311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.580541 (E_RNA) where: Base-Base interactions energy: -259.240 where: short stacking energy: -119.697 Base-Backbone interact. energy: -0.364 local terms energy: -133.977131 where: bonds (distance) C4'-P energy: -20.730 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -24.622 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -40.087 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -367.105053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.105053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.411359 (E_RNA) where: Base-Base interactions energy: -244.997 where: short stacking energy: -113.051 Base-Backbone interact. energy: -0.502 local terms energy: -121.912775 where: bonds (distance) C4'-P energy: -14.893 bonds (distance) P-C4' energy: -23.350 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -33.143 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -365.887809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.887809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.086379 (E_RNA) where: Base-Base interactions energy: -250.827 where: short stacking energy: -106.022 Base-Backbone interact. energy: -0.755 local terms energy: -114.504825 where: bonds (distance) C4'-P energy: -25.467 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -21.420 flat angles P-C4'-P energy: -13.215 tors. eta vs tors. theta energy: -29.380 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: 4 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -350.288578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.288578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.606531 (E_RNA) where: Base-Base interactions energy: -237.601 where: short stacking energy: -110.657 Base-Backbone interact. energy: -0.783 local terms energy: -112.222616 where: bonds (distance) C4'-P energy: -21.757 bonds (distance) P-C4' energy: -23.806 flat angles C4'-P-C4' energy: -22.947 flat angles P-C4'-P energy: -16.182 tors. eta vs tors. theta energy: -27.532 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: 5 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -342.006170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.006170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.139873 (E_RNA) where: Base-Base interactions energy: -235.851 where: short stacking energy: -97.820 Base-Backbone interact. energy: -0.168 local terms energy: -106.120552 where: bonds (distance) C4'-P energy: -19.326 bonds (distance) P-C4' energy: -19.858 flat angles C4'-P-C4' energy: -24.835 flat angles P-C4'-P energy: -13.567 tors. eta vs tors. theta energy: -28.534 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: 10, replica: 8 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -322.638248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.638248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.920712 (E_RNA) where: Base-Base interactions energy: -220.116 where: short stacking energy: -85.367 Base-Backbone interact. energy: -0.412 local terms energy: -102.392857 where: bonds (distance) C4'-P energy: -17.504 bonds (distance) P-C4' energy: -20.976 flat angles C4'-P-C4' energy: -20.304 flat angles P-C4'-P energy: -14.347 tors. eta vs tors. theta energy: -29.262 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: 450 Temperature: 0.900000 Total energy: -421.639183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.639183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.726683 (E_RNA) where: Base-Base interactions energy: -284.635 where: short stacking energy: -130.170 Base-Backbone interact. energy: -0.569 local terms energy: -136.522606 where: bonds (distance) C4'-P energy: -23.040 bonds (distance) P-C4' energy: -23.763 flat angles C4'-P-C4' energy: -29.629 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -38.126 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: 10 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -397.924733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.924733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.138443 (E_RNA) where: Base-Base interactions energy: -268.669 where: short stacking energy: -125.235 Base-Backbone interact. energy: -0.003 local terms energy: -129.466273 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -23.598 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -35.685 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: 450 Temperature: 1.000000 Total energy: -393.295465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.295465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.466879 (E_RNA) where: Base-Base interactions energy: -258.951 where: short stacking energy: -112.855 Base-Backbone interact. energy: -0.094 local terms energy: -134.422133 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -28.068 flat angles P-C4'-P energy: -18.987 tors. eta vs tors. theta energy: -32.030 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -392.317757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.317757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.438702 (E_RNA) where: Base-Base interactions energy: -267.226 where: short stacking energy: -126.180 Base-Backbone interact. energy: 1.711 local terms energy: -126.923812 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -25.429 flat angles P-C4'-P energy: -17.790 tors. eta vs tors. theta energy: -36.697 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -392.649806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.649806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.938198 (E_RNA) where: Base-Base interactions energy: -270.636 where: short stacking energy: -122.803 Base-Backbone interact. energy: -0.462 local terms energy: -121.840604 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -22.703 flat angles C4'-P-C4' energy: -24.465 flat angles P-C4'-P energy: -13.671 tors. eta vs tors. theta energy: -38.120 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: 7 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -374.918273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.918273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.793102 (E_RNA) where: Base-Base interactions energy: -272.361 where: short stacking energy: -115.691 Base-Backbone interact. energy: -0.048 local terms energy: -103.384257 where: bonds (distance) C4'-P energy: -20.460 bonds (distance) P-C4' energy: -16.209 flat angles C4'-P-C4' energy: -19.095 flat angles P-C4'-P energy: -13.630 tors. eta vs tors. theta energy: -33.991 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -370.860003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.860003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.263120 (E_RNA) where: Base-Base interactions energy: -257.437 where: short stacking energy: -115.429 Base-Backbone interact. energy: -0.637 local terms energy: -113.189108 where: bonds (distance) C4'-P energy: -16.125 bonds (distance) P-C4' energy: -22.800 flat angles C4'-P-C4' energy: -22.099 flat angles P-C4'-P energy: -16.536 tors. eta vs tors. theta energy: -35.629 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -368.315963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.315963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.521257 (E_RNA) where: Base-Base interactions energy: -243.010 where: short stacking energy: -117.093 Base-Backbone interact. energy: -0.062 local terms energy: -127.449451 where: bonds (distance) C4'-P energy: -26.037 bonds (distance) P-C4' energy: -22.652 flat angles C4'-P-C4' energy: -24.970 flat angles P-C4'-P energy: -16.456 tors. eta vs tors. theta energy: -37.335 Dist. restrs. and SS energy: 2.205 (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: 8 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -339.558608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.558608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.742231 (E_RNA) where: Base-Base interactions energy: -239.482 where: short stacking energy: -99.448 Base-Backbone interact. energy: -0.236 local terms energy: -100.024740 where: bonds (distance) C4'-P energy: -20.075 bonds (distance) P-C4' energy: -17.835 flat angles C4'-P-C4' energy: -21.637 flat angles P-C4'-P energy: -14.429 tors. eta vs tors. theta energy: -26.048 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -331.385115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.385115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.169844 (E_RNA) where: Base-Base interactions energy: -229.998 where: short stacking energy: -103.521 Base-Backbone interact. energy: -0.487 local terms energy: -101.684916 where: bonds (distance) C4'-P energy: -15.941 bonds (distance) P-C4' energy: -26.266 flat angles C4'-P-C4' energy: -24.329 flat angles P-C4'-P energy: -6.437 tors. eta vs tors. theta energy: -28.712 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -418.306127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.306127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.436526 (E_RNA) where: Base-Base interactions energy: -288.009 where: short stacking energy: -129.809 Base-Backbone interact. energy: -0.027 local terms energy: -130.400639 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -28.002 flat angles P-C4'-P energy: -17.694 tors. eta vs tors. theta energy: -37.915 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -393.368570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.368570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.638456 (E_RNA) where: Base-Base interactions energy: -261.751 where: short stacking energy: -123.134 Base-Backbone interact. energy: -0.233 local terms energy: -131.654007 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -26.569 flat angles C4'-P-C4' energy: -24.292 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -36.817 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -411.015850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.015850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.072708 (E_RNA) where: Base-Base interactions energy: -280.448 where: short stacking energy: -127.372 Base-Backbone interact. energy: -0.001 local terms energy: -130.623856 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -20.690 flat angles C4'-P-C4' energy: -27.731 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -38.431 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -391.897308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.897308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.097810 (E_RNA) where: Base-Base interactions energy: -265.359 where: short stacking energy: -126.852 Base-Backbone interact. energy: -0.904 local terms energy: -125.834292 where: bonds (distance) C4'-P energy: -25.475 bonds (distance) P-C4' energy: -19.840 flat angles C4'-P-C4' energy: -23.452 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -35.207 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: 2 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -358.119428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.119428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.212825 (E_RNA) where: Base-Base interactions energy: -253.913 where: short stacking energy: -111.987 Base-Backbone interact. energy: -0.294 local terms energy: -104.006054 where: bonds (distance) C4'-P energy: -13.363 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -24.904 flat angles P-C4'-P energy: -13.776 tors. eta vs tors. theta energy: -27.822 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: 7 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -382.604270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.604270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.763504 (E_RNA) where: Base-Base interactions energy: -262.309 where: short stacking energy: -118.616 Base-Backbone interact. energy: -0.236 local terms energy: -120.218771 where: bonds (distance) C4'-P energy: -17.944 bonds (distance) P-C4' energy: -24.442 flat angles C4'-P-C4' energy: -25.913 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: -32.878 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: 4 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -349.033852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.033852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.545452 (E_RNA) where: Base-Base interactions energy: -248.934 where: short stacking energy: -104.370 Base-Backbone interact. energy: -0.129 local terms energy: -100.482917 where: bonds (distance) C4'-P energy: -16.436 bonds (distance) P-C4' energy: -17.460 flat angles C4'-P-C4' energy: -22.906 flat angles P-C4'-P energy: -13.294 tors. eta vs tors. theta energy: -30.386 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: 8, replica: 1 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -375.788285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.788285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.218407 (E_RNA) where: Base-Base interactions energy: -258.169 where: short stacking energy: -118.814 Base-Backbone interact. energy: -0.673 local terms energy: -117.376182 where: bonds (distance) C4'-P energy: -19.731 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -23.894 flat angles P-C4'-P energy: -14.604 tors. eta vs tors. theta energy: -36.837 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -344.300793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.300793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.050842 (E_RNA) where: Base-Base interactions energy: -235.817 where: short stacking energy: -99.498 Base-Backbone interact. energy: -0.643 local terms energy: -108.590565 where: bonds (distance) C4'-P energy: -17.995 bonds (distance) P-C4' energy: -21.706 flat angles C4'-P-C4' energy: -22.034 flat angles P-C4'-P energy: -18.002 tors. eta vs tors. theta energy: -28.853 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: 10, replica: 5 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -329.876927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.876927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.130825 (E_RNA) where: Base-Base interactions energy: -232.129 where: short stacking energy: -97.829 Base-Backbone interact. energy: -0.041 local terms energy: -97.961295 where: bonds (distance) C4'-P energy: -17.353 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -12.472 flat angles P-C4'-P energy: -14.698 tors. eta vs tors. theta energy: -29.074 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: 3 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -421.745832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.745832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.094655 (E_RNA) where: Base-Base interactions energy: -294.392 where: short stacking energy: -124.175 Base-Backbone interact. energy: -0.481 local terms energy: -127.221305 where: bonds (distance) C4'-P energy: -20.421 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -25.986 flat angles P-C4'-P energy: -13.327 tors. eta vs tors. theta energy: -39.778 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -408.029008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.029008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.111714 (E_RNA) where: Base-Base interactions energy: -276.668 where: short stacking energy: -125.312 Base-Backbone interact. energy: -0.002 local terms energy: -131.442266 where: bonds (distance) C4'-P energy: -26.116 bonds (distance) P-C4' energy: -24.665 flat angles C4'-P-C4' energy: -26.740 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -33.458 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: 10 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -398.663960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.663960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.943408 (E_RNA) where: Base-Base interactions energy: -275.079 where: short stacking energy: -135.838 Base-Backbone interact. energy: -0.591 local terms energy: -123.272904 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -17.515 flat angles C4'-P-C4' energy: -26.737 flat angles P-C4'-P energy: -18.753 tors. eta vs tors. theta energy: -38.243 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: 6 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -386.514568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.514568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.871033 (E_RNA) where: Base-Base interactions energy: -261.391 where: short stacking energy: -118.894 Base-Backbone interact. energy: -1.163 local terms energy: -124.317608 where: bonds (distance) C4'-P energy: -21.492 bonds (distance) P-C4' energy: -27.992 flat angles C4'-P-C4' energy: -24.119 flat angles P-C4'-P energy: -15.226 tors. eta vs tors. theta energy: -35.489 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -369.290420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.290420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.441945 (E_RNA) where: Base-Base interactions energy: -248.492 where: short stacking energy: -109.417 Base-Backbone interact. energy: -0.237 local terms energy: -120.713178 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -23.758 flat angles P-C4'-P energy: -15.867 tors. eta vs tors. theta energy: -33.377 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: 2 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -371.695136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.695136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.756474 (E_RNA) where: Base-Base interactions energy: -245.593 where: short stacking energy: -107.241 Base-Backbone interact. energy: 0.257 local terms energy: -126.420649 where: bonds (distance) C4'-P energy: -21.158 bonds (distance) P-C4' energy: -24.524 flat angles C4'-P-C4' energy: -21.397 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -38.900 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: 1 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -365.448827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.448827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.570812 (E_RNA) where: Base-Base interactions energy: -256.395 where: short stacking energy: -111.543 Base-Backbone interact. energy: -0.018 local terms energy: -109.157273 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -21.055 flat angles C4'-P-C4' energy: -22.496 flat angles P-C4'-P energy: -13.477 tors. eta vs tors. theta energy: -28.119 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: 4 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -352.847505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.847505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.022554 (E_RNA) where: Base-Base interactions energy: -255.392 where: short stacking energy: -103.827 Base-Backbone interact. energy: -0.113 local terms energy: -97.517815 where: bonds (distance) C4'-P energy: -13.431 bonds (distance) P-C4' energy: -20.073 flat angles C4'-P-C4' energy: -21.176 flat angles P-C4'-P energy: -12.186 tors. eta vs tors. theta energy: -30.652 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: 8 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -352.735453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.735453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.166832 (E_RNA) where: Base-Base interactions energy: -242.274 where: short stacking energy: -101.399 Base-Backbone interact. energy: -0.155 local terms energy: -110.737898 where: bonds (distance) C4'-P energy: -20.847 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -25.897 flat angles P-C4'-P energy: -11.104 tors. eta vs tors. theta energy: -27.960 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: 10, replica: 5 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -340.763755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.763755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.135245 (E_RNA) where: Base-Base interactions energy: -243.590 where: short stacking energy: -105.355 Base-Backbone interact. energy: -0.955 local terms energy: -96.590806 where: bonds (distance) C4'-P energy: -10.053 bonds (distance) P-C4' energy: -20.719 flat angles C4'-P-C4' energy: -26.234 flat angles P-C4'-P energy: -10.739 tors. eta vs tors. theta energy: -28.846 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: 3 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -418.091761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.091761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.314420 (E_RNA) where: Base-Base interactions energy: -282.938 where: short stacking energy: -129.355 Base-Backbone interact. energy: -0.419 local terms energy: -134.957875 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -25.947 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: -37.739 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: 453 Temperature: 0.950000 Total energy: -409.162590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.162590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.388595 (E_RNA) where: Base-Base interactions energy: -282.679 where: short stacking energy: -129.438 Base-Backbone interact. energy: -0.003 local terms energy: -126.706147 where: bonds (distance) C4'-P energy: -19.711 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -22.308 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -35.919 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: 10 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -400.603195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.603195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.603195 (E_RNA) where: Base-Base interactions energy: -273.487 where: short stacking energy: -119.894 Base-Backbone interact. energy: -0.436 local terms energy: -126.680269 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -22.825 flat angles C4'-P-C4' energy: -25.681 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -37.007 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: 7 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -382.956721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.956721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.671934 (E_RNA) where: Base-Base interactions energy: -259.141 where: short stacking energy: -112.795 Base-Backbone interact. energy: -0.346 local terms energy: -124.184879 where: bonds (distance) C4'-P energy: -19.873 bonds (distance) P-C4' energy: -26.802 flat angles C4'-P-C4' energy: -23.612 flat angles P-C4'-P energy: -15.283 tors. eta vs tors. theta energy: -38.615 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -381.304978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.304978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.794302 (E_RNA) where: Base-Base interactions energy: -259.542 where: short stacking energy: -121.482 Base-Backbone interact. energy: -0.063 local terms energy: -122.190052 where: bonds (distance) C4'-P energy: -19.491 bonds (distance) P-C4' energy: -23.637 flat angles C4'-P-C4' energy: -24.161 flat angles P-C4'-P energy: -17.518 tors. eta vs tors. theta energy: -37.382 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -356.703434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.703434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.831057 (E_RNA) where: Base-Base interactions energy: -253.114 where: short stacking energy: -115.229 Base-Backbone interact. energy: -0.114 local terms energy: -103.603024 where: bonds (distance) C4'-P energy: -16.354 bonds (distance) P-C4' energy: -17.826 flat angles C4'-P-C4' energy: -22.402 flat angles P-C4'-P energy: -15.972 tors. eta vs tors. theta energy: -31.049 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: 2 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -361.227221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.227221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.310999 (E_RNA) where: Base-Base interactions energy: -231.442 where: short stacking energy: -103.419 Base-Backbone interact. energy: 0.671 local terms energy: -130.540040 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -24.389 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -35.177 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: 453 Temperature: 1.250000 Total energy: -359.915526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.915526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.538247 (E_RNA) where: Base-Base interactions energy: -248.690 where: short stacking energy: -107.920 Base-Backbone interact. energy: -0.603 local terms energy: -111.245012 where: bonds (distance) C4'-P energy: -16.216 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -21.056 flat angles P-C4'-P energy: -17.120 tors. eta vs tors. theta energy: -32.275 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -347.297504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.297504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.393805 (E_RNA) where: Base-Base interactions energy: -237.196 where: short stacking energy: -102.505 Base-Backbone interact. energy: -0.554 local terms energy: -109.643988 where: bonds (distance) C4'-P energy: -14.140 bonds (distance) P-C4' energy: -22.447 flat angles C4'-P-C4' energy: -28.027 flat angles P-C4'-P energy: -13.501 tors. eta vs tors. theta energy: -31.529 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: 10, replica: 5 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -325.464267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.464267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.550896 (E_RNA) where: Base-Base interactions energy: -230.371 where: short stacking energy: -93.620 Base-Backbone interact. energy: -0.107 local terms energy: -95.073414 where: bonds (distance) C4'-P energy: -15.365 bonds (distance) P-C4' energy: -16.072 flat angles C4'-P-C4' energy: -21.497 flat angles P-C4'-P energy: -18.772 tors. eta vs tors. theta energy: -23.368 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: 9 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -423.518026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.518026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.693388 (E_RNA) where: Base-Base interactions energy: -287.944 where: short stacking energy: -121.751 Base-Backbone interact. energy: -0.086 local terms energy: -135.662659 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -35.327 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -410.727988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.727988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.819955 (E_RNA) where: Base-Base interactions energy: -279.306 where: short stacking energy: -123.018 Base-Backbone interact. energy: -0.417 local terms energy: -131.096622 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -27.946 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -35.018 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -410.538245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.538245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.603838 (E_RNA) where: Base-Base interactions energy: -266.337 where: short stacking energy: -120.164 Base-Backbone interact. energy: -0.001 local terms energy: -144.266071 where: bonds (distance) C4'-P energy: -26.402 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -27.327 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -39.093 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: 7 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -377.684446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.684446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.943549 (E_RNA) where: Base-Base interactions energy: -261.572 where: short stacking energy: -125.502 Base-Backbone interact. energy: -0.101 local terms energy: -116.270288 where: bonds (distance) C4'-P energy: -18.435 bonds (distance) P-C4' energy: -19.504 flat angles C4'-P-C4' energy: -21.384 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -37.890 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -370.454502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.454502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.753979 (E_RNA) where: Base-Base interactions energy: -254.818 where: short stacking energy: -115.913 Base-Backbone interact. energy: -0.017 local terms energy: -115.919403 where: bonds (distance) C4'-P energy: -17.486 bonds (distance) P-C4' energy: -23.132 flat angles C4'-P-C4' energy: -24.529 flat angles P-C4'-P energy: -15.854 tors. eta vs tors. theta energy: -34.919 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -369.924616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.924616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.192645 (E_RNA) where: Base-Base interactions energy: -247.048 where: short stacking energy: -109.661 Base-Backbone interact. energy: -0.384 local terms energy: -122.760680 where: bonds (distance) C4'-P energy: -21.521 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -27.723 flat angles P-C4'-P energy: -17.543 tors. eta vs tors. theta energy: -28.794 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -383.312386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.312386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.495104 (E_RNA) where: Base-Base interactions energy: -263.489 where: short stacking energy: -114.183 Base-Backbone interact. energy: -0.440 local terms energy: -119.566278 where: bonds (distance) C4'-P energy: -22.614 bonds (distance) P-C4' energy: -16.865 flat angles C4'-P-C4' energy: -24.572 flat angles P-C4'-P energy: -17.523 tors. eta vs tors. theta energy: -37.992 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: 8 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -357.290425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.290425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.535671 (E_RNA) where: Base-Base interactions energy: -252.062 where: short stacking energy: -108.171 Base-Backbone interact. energy: -0.421 local terms energy: -105.052444 where: bonds (distance) C4'-P energy: -16.395 bonds (distance) P-C4' energy: -21.490 flat angles C4'-P-C4' energy: -22.258 flat angles P-C4'-P energy: -17.058 tors. eta vs tors. theta energy: -27.851 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: 5 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -341.808072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.808072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.191990 (E_RNA) where: Base-Base interactions energy: -235.852 where: short stacking energy: -99.032 Base-Backbone interact. energy: 0.476 local terms energy: -106.816185 where: bonds (distance) C4'-P energy: -18.474 bonds (distance) P-C4' energy: -20.562 flat angles C4'-P-C4' energy: -21.481 flat angles P-C4'-P energy: -18.347 tors. eta vs tors. theta energy: -27.953 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -339.978465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.978465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.392488 (E_RNA) where: Base-Base interactions energy: -234.296 where: short stacking energy: -103.543 Base-Backbone interact. energy: -0.626 local terms energy: -105.470840 where: bonds (distance) C4'-P energy: -19.185 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -17.413 flat angles P-C4'-P energy: -12.342 tors. eta vs tors. theta energy: -32.069 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -419.427388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.427388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.834254 (E_RNA) where: Base-Base interactions energy: -282.680 where: short stacking energy: -129.258 Base-Backbone interact. energy: -0.379 local terms energy: -136.775627 where: bonds (distance) C4'-P energy: -20.783 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -39.241 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -415.571286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.571286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.668929 (E_RNA) where: Base-Base interactions energy: -284.263 where: short stacking energy: -125.741 Base-Backbone interact. energy: -0.289 local terms energy: -131.117580 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -27.377 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -38.677 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -404.996981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.996981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.315148 (E_RNA) where: Base-Base interactions energy: -278.985 where: short stacking energy: -130.146 Base-Backbone interact. energy: -0.888 local terms energy: -125.441754 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -23.382 flat angles P-C4'-P energy: -14.180 tors. eta vs tors. theta energy: -37.825 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -400.765659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.765659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.852730 (E_RNA) where: Base-Base interactions energy: -273.874 where: short stacking energy: -127.448 Base-Backbone interact. energy: -0.016 local terms energy: -126.963305 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -24.243 flat angles C4'-P-C4' energy: -24.535 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -36.377 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: 7 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -365.119724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.119724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.559377 (E_RNA) where: Base-Base interactions energy: -259.394 where: short stacking energy: -111.261 Base-Backbone interact. energy: -0.206 local terms energy: -105.959900 where: bonds (distance) C4'-P energy: -18.369 bonds (distance) P-C4' energy: -19.474 flat angles C4'-P-C4' energy: -18.092 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -30.814 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: 2 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -393.214587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.214587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.498492 (E_RNA) where: Base-Base interactions energy: -274.738 where: short stacking energy: -120.238 Base-Backbone interact. energy: -0.001 local terms energy: -118.759335 where: bonds (distance) C4'-P energy: -16.587 bonds (distance) P-C4' energy: -19.118 flat angles C4'-P-C4' energy: -24.794 flat angles P-C4'-P energy: -17.870 tors. eta vs tors. theta energy: -40.391 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: 6 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -354.814133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.814133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.931648 (E_RNA) where: Base-Base interactions energy: -233.414 where: short stacking energy: -112.911 Base-Backbone interact. energy: 0.169 local terms energy: -121.687047 where: bonds (distance) C4'-P energy: -22.291 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -24.214 flat angles P-C4'-P energy: -19.556 tors. eta vs tors. theta energy: -28.468 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -351.623245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.623245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.818776 (E_RNA) where: Base-Base interactions energy: -232.103 where: short stacking energy: -97.342 Base-Backbone interact. energy: -2.349 local terms energy: -117.366255 where: bonds (distance) C4'-P energy: -22.970 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -23.806 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -27.887 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: 9, replica: 8 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -341.048241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.048241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.768098 (E_RNA) where: Base-Base interactions energy: -231.207 where: short stacking energy: -103.323 Base-Backbone interact. energy: -0.770 local terms energy: -110.791153 where: bonds (distance) C4'-P energy: -18.804 bonds (distance) P-C4' energy: -21.419 flat angles C4'-P-C4' energy: -22.498 flat angles P-C4'-P energy: -14.118 tors. eta vs tors. theta energy: -33.951 Dist. restrs. and SS energy: 1.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -332.682297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.682297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.245588 (E_RNA) where: Base-Base interactions energy: -228.665 where: short stacking energy: -96.579 Base-Backbone interact. energy: -0.093 local terms energy: -104.487757 where: bonds (distance) C4'-P energy: -18.653 bonds (distance) P-C4' energy: -21.142 flat angles C4'-P-C4' energy: -23.902 flat angles P-C4'-P energy: -15.362 tors. eta vs tors. theta energy: -25.429 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: 1, replica: 10 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -407.498216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.498216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.784928 (E_RNA) where: Base-Base interactions energy: -275.984 where: short stacking energy: -120.448 Base-Backbone interact. energy: 0.459 local terms energy: -132.259824 where: bonds (distance) C4'-P energy: -22.022 bonds (distance) P-C4' energy: -22.128 flat angles C4'-P-C4' energy: -26.858 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -39.755 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -406.647388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.647388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.975786 (E_RNA) where: Base-Base interactions energy: -274.363 where: short stacking energy: -124.969 Base-Backbone interact. energy: -0.100 local terms energy: -132.512876 where: bonds (distance) C4'-P energy: -21.040 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -26.670 flat angles P-C4'-P energy: -19.293 tors. eta vs tors. theta energy: -40.133 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: 1 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -405.477042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.477042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.957224 (E_RNA) where: Base-Base interactions energy: -282.015 where: short stacking energy: -125.956 Base-Backbone interact. energy: -0.004 local terms energy: -123.937751 where: bonds (distance) C4'-P energy: -19.481 bonds (distance) P-C4' energy: -25.850 flat angles C4'-P-C4' energy: -24.368 flat angles P-C4'-P energy: -16.228 tors. eta vs tors. theta energy: -38.011 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: 4, replica: 3 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -394.453829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.453829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.730978 (E_RNA) where: Base-Base interactions energy: -272.114 where: short stacking energy: -129.508 Base-Backbone interact. energy: -0.056 local terms energy: -122.560299 where: bonds (distance) C4'-P energy: -25.449 bonds (distance) P-C4' energy: -19.877 flat angles C4'-P-C4' energy: -27.145 flat angles P-C4'-P energy: -15.601 tors. eta vs tors. theta energy: -34.489 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: 7 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -372.866935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.866935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.275446 (E_RNA) where: Base-Base interactions energy: -256.461 where: short stacking energy: -117.592 Base-Backbone interact. energy: -0.086 local terms energy: -116.728099 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -21.171 flat angles C4'-P-C4' energy: -25.271 flat angles P-C4'-P energy: -15.488 tors. eta vs tors. theta energy: -32.029 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -365.481749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.481749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.648016 (E_RNA) where: Base-Base interactions energy: -246.447 where: short stacking energy: -107.175 Base-Backbone interact. energy: -0.307 local terms energy: -118.894874 where: bonds (distance) C4'-P energy: -25.371 bonds (distance) P-C4' energy: -19.766 flat angles C4'-P-C4' energy: -26.146 flat angles P-C4'-P energy: -19.886 tors. eta vs tors. theta energy: -27.726 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -356.712471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.712471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.912625 (E_RNA) where: Base-Base interactions energy: -238.757 where: short stacking energy: -103.481 Base-Backbone interact. energy: -0.300 local terms energy: -117.854890 where: bonds (distance) C4'-P energy: -22.505 bonds (distance) P-C4' energy: -18.511 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -14.429 tors. eta vs tors. theta energy: -33.772 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: 8, replica: 5 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -356.931160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.931160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.516836 (E_RNA) where: Base-Base interactions energy: -241.787 where: short stacking energy: -115.315 Base-Backbone interact. energy: -0.016 local terms energy: -115.714125 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -17.023 flat angles C4'-P-C4' energy: -23.024 flat angles P-C4'-P energy: -17.161 tors. eta vs tors. theta energy: -35.297 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -341.453174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.453174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.563394 (E_RNA) where: Base-Base interactions energy: -235.039 where: short stacking energy: -98.837 Base-Backbone interact. energy: -1.376 local terms energy: -105.148005 where: bonds (distance) C4'-P energy: -22.456 bonds (distance) P-C4' energy: -21.064 flat angles C4'-P-C4' energy: -19.352 flat angles P-C4'-P energy: -15.212 tors. eta vs tors. theta energy: -27.063 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: 4 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -340.423959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.423959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.748208 (E_RNA) where: Base-Base interactions energy: -234.017 where: short stacking energy: -96.522 Base-Backbone interact. energy: -0.024 local terms energy: -106.707226 where: bonds (distance) C4'-P energy: -16.138 bonds (distance) P-C4' energy: -17.216 flat angles C4'-P-C4' energy: -24.024 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -29.378 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: 1, replica: 10 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -422.585241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.585241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.696601 (E_RNA) where: Base-Base interactions energy: -289.994 where: short stacking energy: -135.964 Base-Backbone interact. energy: -0.431 local terms energy: -132.271240 where: bonds (distance) C4'-P energy: -27.395 bonds (distance) P-C4' energy: -22.173 flat angles C4'-P-C4' energy: -27.324 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -36.722 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: 457 Temperature: 0.950000 Total energy: -409.169166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.169166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.404724 (E_RNA) where: Base-Base interactions energy: -278.676 where: short stacking energy: -124.318 Base-Backbone interact. energy: -0.336 local terms energy: -130.392426 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -23.752 flat angles P-C4'-P energy: -15.088 tors. eta vs tors. theta energy: -40.039 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -395.550746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.550746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.757268 (E_RNA) where: Base-Base interactions energy: -270.156 where: short stacking energy: -126.516 Base-Backbone interact. energy: -0.004 local terms energy: -125.597398 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -26.606 flat angles P-C4'-P energy: -11.208 tors. eta vs tors. theta energy: -40.802 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -389.601655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.601655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.054713 (E_RNA) where: Base-Base interactions energy: -264.433 where: short stacking energy: -122.649 Base-Backbone interact. energy: -0.041 local terms energy: -125.581023 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -27.001 flat angles P-C4'-P energy: -16.004 tors. eta vs tors. theta energy: -36.056 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: 5, replica: 3 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -386.823508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.823508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.132172 (E_RNA) where: Base-Base interactions energy: -272.757 where: short stacking energy: -124.534 Base-Backbone interact. energy: -0.003 local terms energy: -114.371883 where: bonds (distance) C4'-P energy: -20.031 bonds (distance) P-C4' energy: -19.766 flat angles C4'-P-C4' energy: -25.718 flat angles P-C4'-P energy: -17.233 tors. eta vs tors. theta energy: -31.625 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -379.411790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.411790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.770468 (E_RNA) where: Base-Base interactions energy: -265.232 where: short stacking energy: -118.309 Base-Backbone interact. energy: -0.012 local terms energy: -114.526487 where: bonds (distance) C4'-P energy: -15.969 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -25.744 flat angles P-C4'-P energy: -14.039 tors. eta vs tors. theta energy: -33.313 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -368.473529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.473529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.333746 (E_RNA) where: Base-Base interactions energy: -239.131 where: short stacking energy: -105.448 Base-Backbone interact. energy: -0.074 local terms energy: -130.128381 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -25.874 flat angles C4'-P-C4' energy: -25.838 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -30.292 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -343.099552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.099552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.708482 (E_RNA) where: Base-Base interactions energy: -233.403 where: short stacking energy: -97.408 Base-Backbone interact. energy: -0.392 local terms energy: -109.912969 where: bonds (distance) C4'-P energy: -20.233 bonds (distance) P-C4' energy: -24.076 flat angles C4'-P-C4' energy: -20.274 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -27.035 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -348.062274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.062274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.255255 (E_RNA) where: Base-Base interactions energy: -235.692 where: short stacking energy: -98.697 Base-Backbone interact. energy: -0.841 local terms energy: -111.721906 where: bonds (distance) C4'-P energy: -19.073 bonds (distance) P-C4' energy: -18.991 flat angles C4'-P-C4' energy: -23.570 flat angles P-C4'-P energy: -14.738 tors. eta vs tors. theta energy: -35.350 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: 4 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -331.639924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.639924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.769030 (E_RNA) where: Base-Base interactions energy: -230.249 where: short stacking energy: -98.756 Base-Backbone interact. energy: -0.272 local terms energy: -101.248330 where: bonds (distance) C4'-P energy: -20.016 bonds (distance) P-C4' energy: -20.284 flat angles C4'-P-C4' energy: -22.511 flat angles P-C4'-P energy: -12.229 tors. eta vs tors. theta energy: -26.208 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: 1, replica: 10 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -422.057355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.057355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.265161 (E_RNA) where: Base-Base interactions energy: -281.569 where: short stacking energy: -126.487 Base-Backbone interact. energy: -0.001 local terms energy: -140.694430 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -28.033 flat angles P-C4'-P energy: -18.972 tors. eta vs tors. theta energy: -39.031 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -407.011749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.011749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.132074 (E_RNA) where: Base-Base interactions energy: -276.486 where: short stacking energy: -125.312 Base-Backbone interact. energy: -0.035 local terms energy: -130.611093 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -22.797 flat angles C4'-P-C4' energy: -27.373 flat angles P-C4'-P energy: -17.043 tors. eta vs tors. theta energy: -37.254 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: 458 Temperature: 1.000000 Total energy: -402.887041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.887041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.341515 (E_RNA) where: Base-Base interactions energy: -272.356 where: short stacking energy: -123.934 Base-Backbone interact. energy: -0.020 local terms energy: -130.964942 where: bonds (distance) C4'-P energy: -22.647 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -25.098 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -39.060 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -403.204935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.204935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.701649 (E_RNA) where: Base-Base interactions energy: -267.116 where: short stacking energy: -128.184 Base-Backbone interact. energy: -0.149 local terms energy: -136.436290 where: bonds (distance) C4'-P energy: -24.849 bonds (distance) P-C4' energy: -23.142 flat angles C4'-P-C4' energy: -27.641 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -39.681 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: 5, replica: 6 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -373.292528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.292528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.679747 (E_RNA) where: Base-Base interactions energy: -250.540 where: short stacking energy: -112.005 Base-Backbone interact. energy: -0.069 local terms energy: -123.069996 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -19.209 flat angles C4'-P-C4' energy: -27.079 flat angles P-C4'-P energy: -17.104 tors. eta vs tors. theta energy: -35.426 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: 3 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -382.925199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.925199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.970275 (E_RNA) where: Base-Base interactions energy: -257.148 where: short stacking energy: -114.838 Base-Backbone interact. energy: -0.056 local terms energy: -125.766211 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -26.143 flat angles P-C4'-P energy: -16.381 tors. eta vs tors. theta energy: -35.326 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: 458 Temperature: 1.200000 Total energy: -365.264718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.264718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.314444 (E_RNA) where: Base-Base interactions energy: -253.131 where: short stacking energy: -102.534 Base-Backbone interact. energy: 0.060 local terms energy: -112.243301 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -21.159 flat angles C4'-P-C4' energy: -18.055 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -30.655 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: 2 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -355.587548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.587548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.898747 (E_RNA) where: Base-Base interactions energy: -246.476 where: short stacking energy: -103.040 Base-Backbone interact. energy: -0.020 local terms energy: -109.402609 where: bonds (distance) C4'-P energy: -13.290 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -22.373 flat angles P-C4'-P energy: -17.859 tors. eta vs tors. theta energy: -34.557 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -346.724963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.724963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.819749 (E_RNA) where: Base-Base interactions energy: -235.736 where: short stacking energy: -102.237 Base-Backbone interact. energy: -0.678 local terms energy: -110.406110 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -16.450 flat angles P-C4'-P energy: -14.023 tors. eta vs tors. theta energy: -29.335 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: 5 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -341.375461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.375461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.186148 (E_RNA) where: Base-Base interactions energy: -227.222 where: short stacking energy: -99.904 Base-Backbone interact. energy: -0.201 local terms energy: -114.762852 where: bonds (distance) C4'-P energy: -18.398 bonds (distance) P-C4' energy: -19.084 flat angles C4'-P-C4' energy: -26.642 flat angles P-C4'-P energy: -19.026 tors. eta vs tors. theta energy: -31.613 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -417.022653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.022653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.172396 (E_RNA) where: Base-Base interactions energy: -282.224 where: short stacking energy: -125.576 Base-Backbone interact. energy: -0.141 local terms energy: -134.806813 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -26.782 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -37.377 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: 459 Temperature: 0.950000 Total energy: -416.577971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.577971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.591248 (E_RNA) where: Base-Base interactions energy: -285.786 where: short stacking energy: -120.165 Base-Backbone interact. energy: -0.002 local terms energy: -130.803106 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -23.513 flat angles C4'-P-C4' energy: -28.631 flat angles P-C4'-P energy: -17.102 tors. eta vs tors. theta energy: -38.033 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: 3, replica: 9 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -396.808353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.808353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.061167 (E_RNA) where: Base-Base interactions energy: -263.500 where: short stacking energy: -114.535 Base-Backbone interact. energy: -0.143 local terms energy: -133.418097 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -26.087 flat angles P-C4'-P energy: -20.579 tors. eta vs tors. theta energy: -36.159 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -391.011952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.011952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.255789 (E_RNA) where: Base-Base interactions energy: -265.706 where: short stacking energy: -114.757 Base-Backbone interact. energy: -1.322 local terms energy: -124.227600 where: bonds (distance) C4'-P energy: -22.406 bonds (distance) P-C4' energy: -23.145 flat angles C4'-P-C4' energy: -25.477 flat angles P-C4'-P energy: -16.456 tors. eta vs tors. theta energy: -36.744 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: 6 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -383.631451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.631451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.972870 (E_RNA) where: Base-Base interactions energy: -262.284 where: short stacking energy: -115.124 Base-Backbone interact. energy: -0.903 local terms energy: -120.785024 where: bonds (distance) C4'-P energy: -19.989 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -21.025 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: -35.965 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: 6, replica: 8 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -361.640559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.640559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.934609 (E_RNA) where: Base-Base interactions energy: -247.781 where: short stacking energy: -109.377 Base-Backbone interact. energy: -0.070 local terms energy: -114.083536 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -20.054 flat angles C4'-P-C4' energy: -28.152 flat angles P-C4'-P energy: -11.558 tors. eta vs tors. theta energy: -31.136 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -357.855553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.855553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.944569 (E_RNA) where: Base-Base interactions energy: -244.052 where: short stacking energy: -106.359 Base-Backbone interact. energy: -0.007 local terms energy: -113.885892 where: bonds (distance) C4'-P energy: -16.830 bonds (distance) P-C4' energy: -19.615 flat angles C4'-P-C4' energy: -27.752 flat angles P-C4'-P energy: -16.270 tors. eta vs tors. theta energy: -33.420 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: 4 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -344.884459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.884459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.114153 (E_RNA) where: Base-Base interactions energy: -231.965 where: short stacking energy: -104.712 Base-Backbone interact. energy: -0.224 local terms energy: -112.924742 where: bonds (distance) C4'-P energy: -23.843 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -20.807 flat angles P-C4'-P energy: -14.997 tors. eta vs tors. theta energy: -28.190 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -354.086083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.086083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.348139 (E_RNA) where: Base-Base interactions energy: -245.961 where: short stacking energy: -105.478 Base-Backbone interact. energy: -0.093 local terms energy: -108.294692 where: bonds (distance) C4'-P energy: -21.538 bonds (distance) P-C4' energy: -10.563 flat angles C4'-P-C4' energy: -26.427 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: -31.779 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: 5 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -352.445875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.445875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.993544 (E_RNA) where: Base-Base interactions energy: -232.147 where: short stacking energy: -108.834 Base-Backbone interact. energy: -0.491 local terms energy: -120.355096 where: bonds (distance) C4'-P energy: -28.784 bonds (distance) P-C4' energy: -19.525 flat angles C4'-P-C4' energy: -22.469 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: -30.434 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -420.081562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.081562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.263052 (E_RNA) where: Base-Base interactions energy: -282.481 where: short stacking energy: -135.828 Base-Backbone interact. energy: -0.418 local terms energy: -137.363654 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -27.415 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -37.158 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: 10 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -411.210071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.210071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.467507 (E_RNA) where: Base-Base interactions energy: -281.476 where: short stacking energy: -131.440 Base-Backbone interact. energy: -0.052 local terms energy: -129.940013 where: bonds (distance) C4'-P energy: -24.245 bonds (distance) P-C4' energy: -21.256 flat angles C4'-P-C4' energy: -24.103 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -39.673 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -403.030682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.030682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.232867 (E_RNA) where: Base-Base interactions energy: -281.087 where: short stacking energy: -115.346 Base-Backbone interact. energy: -0.157 local terms energy: -121.988103 where: bonds (distance) C4'-P energy: -25.346 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -24.660 flat angles P-C4'-P energy: -18.303 tors. eta vs tors. theta energy: -29.918 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: 9 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -399.592680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.592680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.793883 (E_RNA) where: Base-Base interactions energy: -277.454 where: short stacking energy: -119.847 Base-Backbone interact. energy: -0.551 local terms energy: -121.789131 where: bonds (distance) C4'-P energy: -19.135 bonds (distance) P-C4' energy: -23.858 flat angles C4'-P-C4' energy: -25.999 flat angles P-C4'-P energy: -16.729 tors. eta vs tors. theta energy: -36.067 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -401.843936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.843936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.200971 (E_RNA) where: Base-Base interactions energy: -267.443 where: short stacking energy: -122.301 Base-Backbone interact. energy: 0.224 local terms energy: -134.981712 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -23.515 flat angles C4'-P-C4' energy: -29.327 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -36.592 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -352.036079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.036079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.650728 (E_RNA) where: Base-Base interactions energy: -246.090 where: short stacking energy: -114.806 Base-Backbone interact. energy: -1.237 local terms energy: -105.323185 where: bonds (distance) C4'-P energy: -17.474 bonds (distance) P-C4' energy: -12.382 flat angles C4'-P-C4' energy: -25.651 flat angles P-C4'-P energy: -16.664 tors. eta vs tors. theta energy: -33.153 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: 7, replica: 4 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -357.463904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.463904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.033540 (E_RNA) where: Base-Base interactions energy: -242.643 where: short stacking energy: -105.951 Base-Backbone interact. energy: 0.476 local terms energy: -115.867052 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -23.938 flat angles P-C4'-P energy: -17.659 tors. eta vs tors. theta energy: -28.314 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -360.037864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.037864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.219290 (E_RNA) where: Base-Base interactions energy: -244.086 where: short stacking energy: -107.454 Base-Backbone interact. energy: -1.390 local terms energy: -115.743747 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -23.929 flat angles C4'-P-C4' energy: -22.294 flat angles P-C4'-P energy: -15.691 tors. eta vs tors. theta energy: -29.053 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -356.359633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.359633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.538999 (E_RNA) where: Base-Base interactions energy: -240.113 where: short stacking energy: -106.266 Base-Backbone interact. energy: -0.091 local terms energy: -116.334924 where: bonds (distance) C4'-P energy: -15.846 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -27.959 flat angles P-C4'-P energy: -15.044 tors. eta vs tors. theta energy: -31.054 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -357.026255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.026255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.715107 (E_RNA) where: Base-Base interactions energy: -248.010 where: short stacking energy: -112.326 Base-Backbone interact. energy: 0.758 local terms energy: -110.462456 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -16.291 flat angles P-C4'-P energy: -15.362 tors. eta vs tors. theta energy: -31.392 Dist. restrs. and SS energy: 0.689 (S_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: 461 Temperature: 0.900000 Total energy: -413.362130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.362130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.603462 (E_RNA) where: Base-Base interactions energy: -279.900 where: short stacking energy: -133.859 Base-Backbone interact. energy: -0.289 local terms energy: -133.414547 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -24.806 flat angles C4'-P-C4' energy: -25.615 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -40.350 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: 461 Temperature: 0.950000 Total energy: -392.893739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.893739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.114065 (E_RNA) where: Base-Base interactions energy: -263.877 where: short stacking energy: -117.822 Base-Backbone interact. energy: -0.282 local terms energy: -128.954803 where: bonds (distance) C4'-P energy: -25.388 bonds (distance) P-C4' energy: -23.510 flat angles C4'-P-C4' energy: -26.495 flat angles P-C4'-P energy: -19.428 tors. eta vs tors. theta energy: -34.133 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -388.486376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.486376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.861636 (E_RNA) where: Base-Base interactions energy: -265.024 where: short stacking energy: -114.436 Base-Backbone interact. energy: -0.092 local terms energy: -123.745602 where: bonds (distance) C4'-P energy: -19.102 bonds (distance) P-C4' energy: -21.678 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -19.501 tors. eta vs tors. theta energy: -34.485 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -398.610185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.610185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.190728 (E_RNA) where: Base-Base interactions energy: -264.258 where: short stacking energy: -125.014 Base-Backbone interact. energy: -0.228 local terms energy: -134.705215 where: bonds (distance) C4'-P energy: -25.770 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -27.911 flat angles P-C4'-P energy: -18.080 tors. eta vs tors. theta energy: -38.699 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: 5, replica: 9 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -379.406071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.406071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.611532 (E_RNA) where: Base-Base interactions energy: -261.022 where: short stacking energy: -120.339 Base-Backbone interact. energy: 1.841 local terms energy: -120.430980 where: bonds (distance) C4'-P energy: -17.528 bonds (distance) P-C4' energy: -21.927 flat angles C4'-P-C4' energy: -26.486 flat angles P-C4'-P energy: -17.347 tors. eta vs tors. theta energy: -37.143 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: 8 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -369.090927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.090927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.426834 (E_RNA) where: Base-Base interactions energy: -253.160 where: short stacking energy: -111.959 Base-Backbone interact. energy: -0.330 local terms energy: -115.936194 where: bonds (distance) C4'-P energy: -21.054 bonds (distance) P-C4' energy: -15.458 flat angles C4'-P-C4' energy: -21.568 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -37.271 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: 4 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -354.634311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.634311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.555974 (E_RNA) where: Base-Base interactions energy: -231.064 where: short stacking energy: -104.022 Base-Backbone interact. energy: -0.843 local terms energy: -123.648664 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -22.743 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -28.569 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -357.901033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.901033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.584923 (E_RNA) where: Base-Base interactions energy: -250.465 where: short stacking energy: -109.082 Base-Backbone interact. energy: -0.250 local terms energy: -107.869936 where: bonds (distance) C4'-P energy: -15.810 bonds (distance) P-C4' energy: -18.623 flat angles C4'-P-C4' energy: -25.023 flat angles P-C4'-P energy: -14.527 tors. eta vs tors. theta energy: -33.887 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -347.303423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.303423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.405793 (E_RNA) where: Base-Base interactions energy: -241.184 where: short stacking energy: -102.849 Base-Backbone interact. energy: 0.189 local terms energy: -106.410998 where: bonds (distance) C4'-P energy: -15.272 bonds (distance) P-C4' energy: -21.538 flat angles C4'-P-C4' energy: -25.822 flat angles P-C4'-P energy: -13.651 tors. eta vs tors. theta energy: -30.129 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: 2 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -314.339114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.339114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.439087 (E_RNA) where: Base-Base interactions energy: -218.810 where: short stacking energy: -85.254 Base-Backbone interact. energy: 0.294 local terms energy: -95.922293 where: bonds (distance) C4'-P energy: -15.494 bonds (distance) P-C4' energy: -20.472 flat angles C4'-P-C4' energy: -26.744 flat angles P-C4'-P energy: -13.152 tors. eta vs tors. theta energy: -20.060 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -421.605973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.605973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.708789 (E_RNA) where: Base-Base interactions energy: -288.609 where: short stacking energy: -137.203 Base-Backbone interact. energy: -0.402 local terms energy: -132.696978 where: bonds (distance) C4'-P energy: -21.968 bonds (distance) P-C4' energy: -23.941 flat angles C4'-P-C4' energy: -26.790 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: -39.205 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -413.749628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.749628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.124468 (E_RNA) where: Base-Base interactions energy: -280.340 where: short stacking energy: -122.665 Base-Backbone interact. energy: -1.360 local terms energy: -132.424973 where: bonds (distance) C4'-P energy: -21.194 bonds (distance) P-C4' energy: -25.398 flat angles C4'-P-C4' energy: -25.458 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -40.108 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: 3, replica: 6 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -409.223492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.223492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.428274 (E_RNA) where: Base-Base interactions energy: -274.659 where: short stacking energy: -115.442 Base-Backbone interact. energy: -0.001 local terms energy: -134.767757 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -27.250 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -38.939 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -384.286254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.286254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.950235 (E_RNA) where: Base-Base interactions energy: -266.104 where: short stacking energy: -121.816 Base-Backbone interact. energy: -0.043 local terms energy: -118.803521 where: bonds (distance) C4'-P energy: -18.058 bonds (distance) P-C4' energy: -22.085 flat angles C4'-P-C4' energy: -23.766 flat angles P-C4'-P energy: -18.390 tors. eta vs tors. theta energy: -36.504 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: 5, replica: 8 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -395.165903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.165903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.448196 (E_RNA) where: Base-Base interactions energy: -271.636 where: short stacking energy: -117.548 Base-Backbone interact. energy: -0.453 local terms energy: -123.358813 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -25.621 flat angles P-C4'-P energy: -16.686 tors. eta vs tors. theta energy: -30.658 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -366.650413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.650413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.973470 (E_RNA) where: Base-Base interactions energy: -248.568 where: short stacking energy: -111.887 Base-Backbone interact. energy: -0.128 local terms energy: -118.277371 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -24.020 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -32.870 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: 7, replica: 5 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -376.529654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.529654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.825178 (E_RNA) where: Base-Base interactions energy: -267.326 where: short stacking energy: -116.438 Base-Backbone interact. energy: -0.001 local terms energy: -109.497965 where: bonds (distance) C4'-P energy: -19.354 bonds (distance) P-C4' energy: -18.552 flat angles C4'-P-C4' energy: -17.318 flat angles P-C4'-P energy: -17.242 tors. eta vs tors. theta energy: -37.032 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -342.904431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.904431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.196268 (E_RNA) where: Base-Base interactions energy: -233.860 where: short stacking energy: -93.799 Base-Backbone interact. energy: -0.046 local terms energy: -109.290298 where: bonds (distance) C4'-P energy: -20.585 bonds (distance) P-C4' energy: -24.104 flat angles C4'-P-C4' energy: -20.498 flat angles P-C4'-P energy: -17.006 tors. eta vs tors. theta energy: -27.098 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: 2 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -346.487130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.487130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.963866 (E_RNA) where: Base-Base interactions energy: -232.581 where: short stacking energy: -111.006 Base-Backbone interact. energy: -0.039 local terms energy: -114.344343 where: bonds (distance) C4'-P energy: -21.069 bonds (distance) P-C4' energy: -18.478 flat angles C4'-P-C4' energy: -23.632 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -32.973 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -327.098383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.098383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.498335 (E_RNA) where: Base-Base interactions energy: -228.225 where: short stacking energy: -97.041 Base-Backbone interact. energy: -0.320 local terms energy: -98.953096 where: bonds (distance) C4'-P energy: -19.710 bonds (distance) P-C4' energy: -16.979 flat angles C4'-P-C4' energy: -24.026 flat angles P-C4'-P energy: -12.566 tors. eta vs tors. theta energy: -25.672 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: 7 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -412.768021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.768021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.847113 (E_RNA) where: Base-Base interactions energy: -290.496 where: short stacking energy: -124.255 Base-Backbone interact. energy: -0.045 local terms energy: -122.305250 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -20.701 flat angles C4'-P-C4' energy: -26.050 flat angles P-C4'-P energy: -17.441 tors. eta vs tors. theta energy: -34.962 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: 463 Temperature: 0.950000 Total energy: -406.471349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.471349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.699510 (E_RNA) where: Base-Base interactions energy: -268.358 where: short stacking energy: -121.902 Base-Backbone interact. energy: -0.024 local terms energy: -138.317510 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -38.151 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -406.676068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.676068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.806353 (E_RNA) where: Base-Base interactions energy: -280.528 where: short stacking energy: -120.647 Base-Backbone interact. energy: -0.064 local terms energy: -126.214843 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -23.106 flat angles C4'-P-C4' energy: -23.139 flat angles P-C4'-P energy: -17.724 tors. eta vs tors. theta energy: -35.982 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: 8 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -397.199222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.199222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.471201 (E_RNA) where: Base-Base interactions energy: -280.434 where: short stacking energy: -130.407 Base-Backbone interact. energy: 2.570 local terms energy: -119.606510 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -18.486 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -11.436 tors. eta vs tors. theta energy: -36.920 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -381.172969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.172969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.286064 (E_RNA) where: Base-Base interactions energy: -260.862 where: short stacking energy: -111.308 Base-Backbone interact. energy: -0.777 local terms energy: -119.647670 where: bonds (distance) C4'-P energy: -18.245 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -27.199 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -34.232 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -383.516203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.516203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.008520 (E_RNA) where: Base-Base interactions energy: -258.405 where: short stacking energy: -119.773 Base-Backbone interact. energy: -0.001 local terms energy: -125.602005 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -21.668 flat angles C4'-P-C4' energy: -27.960 flat angles P-C4'-P energy: -13.622 tors. eta vs tors. theta energy: -39.057 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -365.429366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.429366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.697994 (E_RNA) where: Base-Base interactions energy: -246.048 where: short stacking energy: -115.052 Base-Backbone interact. energy: -0.621 local terms energy: -119.028827 where: bonds (distance) C4'-P energy: -19.443 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -22.230 flat angles P-C4'-P energy: -14.947 tors. eta vs tors. theta energy: -35.188 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -358.110473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.110473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.143280 (E_RNA) where: Base-Base interactions energy: -245.129 where: short stacking energy: -106.532 Base-Backbone interact. energy: -0.056 local terms energy: -112.958060 where: bonds (distance) C4'-P energy: -16.436 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -23.580 flat angles P-C4'-P energy: -15.273 tors. eta vs tors. theta energy: -33.233 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: 4 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -346.914430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.914430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.111110 (E_RNA) where: Base-Base interactions energy: -236.237 where: short stacking energy: -99.119 Base-Backbone interact. energy: -0.381 local terms energy: -110.493137 where: bonds (distance) C4'-P energy: -20.543 bonds (distance) P-C4' energy: -22.136 flat angles C4'-P-C4' energy: -22.107 flat angles P-C4'-P energy: -12.202 tors. eta vs tors. theta energy: -33.506 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: 3 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -326.017917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.017917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.158206 (E_RNA) where: Base-Base interactions energy: -224.906 where: short stacking energy: -98.230 Base-Backbone interact. energy: -0.423 local terms energy: -100.829117 where: bonds (distance) C4'-P energy: -14.842 bonds (distance) P-C4' energy: -21.588 flat angles C4'-P-C4' energy: -28.478 flat angles P-C4'-P energy: -12.911 tors. eta vs tors. theta energy: -23.010 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: 1, replica: 7 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -415.805898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.805898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.891460 (E_RNA) where: Base-Base interactions energy: -292.033 where: short stacking energy: -118.260 Base-Backbone interact. energy: -0.022 local terms energy: -123.836455 where: bonds (distance) C4'-P energy: -20.611 bonds (distance) P-C4' energy: -21.672 flat angles C4'-P-C4' energy: -26.081 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -35.770 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: 6 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -410.263564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.263564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.404089 (E_RNA) where: Base-Base interactions energy: -280.487 where: short stacking energy: -126.530 Base-Backbone interact. energy: -0.514 local terms energy: -129.402532 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -24.859 flat angles C4'-P-C4' energy: -25.449 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -33.681 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: 8 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -400.061373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.061373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.175242 (E_RNA) where: Base-Base interactions energy: -272.749 where: short stacking energy: -122.539 Base-Backbone interact. energy: -0.416 local terms energy: -127.010270 where: bonds (distance) C4'-P energy: -17.380 bonds (distance) P-C4' energy: -25.186 flat angles C4'-P-C4' energy: -26.015 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -36.856 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -406.447533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.447533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.477320 (E_RNA) where: Base-Base interactions energy: -273.295 where: short stacking energy: -116.901 Base-Backbone interact. energy: -0.148 local terms energy: -133.034334 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -24.224 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -38.114 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: 5 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -390.705729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.705729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.096629 (E_RNA) where: Base-Base interactions energy: -258.607 where: short stacking energy: -113.492 Base-Backbone interact. energy: -0.501 local terms energy: -131.988686 where: bonds (distance) C4'-P energy: -20.947 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -37.199 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -365.695187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.695187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.709277 (E_RNA) where: Base-Base interactions energy: -250.655 where: short stacking energy: -114.601 Base-Backbone interact. energy: -0.089 local terms energy: -114.965174 where: bonds (distance) C4'-P energy: -19.394 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -24.070 flat angles P-C4'-P energy: -14.334 tors. eta vs tors. theta energy: -30.611 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: 2 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -359.176001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.176001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.305374 (E_RNA) where: Base-Base interactions energy: -242.180 where: short stacking energy: -107.672 Base-Backbone interact. energy: -0.629 local terms energy: -116.496191 where: bonds (distance) C4'-P energy: -20.945 bonds (distance) P-C4' energy: -17.552 flat angles C4'-P-C4' energy: -25.265 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -32.613 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: 464 Temperature: 1.250000 Total energy: -357.294295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.294295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.683477 (E_RNA) where: Base-Base interactions energy: -248.366 where: short stacking energy: -117.065 Base-Backbone interact. energy: -0.271 local terms energy: -109.046306 where: bonds (distance) C4'-P energy: -20.699 bonds (distance) P-C4' energy: -20.427 flat angles C4'-P-C4' energy: -19.561 flat angles P-C4'-P energy: -14.272 tors. eta vs tors. theta energy: -34.087 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: 3 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -332.100701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.100701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.651799 (E_RNA) where: Base-Base interactions energy: -234.982 where: short stacking energy: -94.551 Base-Backbone interact. energy: 0.088 local terms energy: -97.757458 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -13.915 flat angles C4'-P-C4' energy: -17.488 flat angles P-C4'-P energy: -12.602 tors. eta vs tors. theta energy: -26.809 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -330.828211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.828211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.983845 (E_RNA) where: Base-Base interactions energy: -230.554 where: short stacking energy: -106.975 Base-Backbone interact. energy: -0.223 local terms energy: -100.207065 where: bonds (distance) C4'-P energy: -23.512 bonds (distance) P-C4' energy: -20.421 flat angles C4'-P-C4' energy: -22.630 flat angles P-C4'-P energy: -5.424 tors. eta vs tors. theta energy: -28.220 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: 7 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -423.406954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.406954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.628673 (E_RNA) where: Base-Base interactions energy: -295.759 where: short stacking energy: -120.586 Base-Backbone interact. energy: -1.125 local terms energy: -126.744789 where: bonds (distance) C4'-P energy: -25.691 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -26.767 flat angles P-C4'-P energy: -14.829 tors. eta vs tors. theta energy: -34.464 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -414.678182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.678182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.187344 (E_RNA) where: Base-Base interactions energy: -290.757 where: short stacking energy: -132.562 Base-Backbone interact. energy: -0.002 local terms energy: -124.428581 where: bonds (distance) C4'-P energy: -14.886 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -37.411 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -404.427206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.427206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.519992 (E_RNA) where: Base-Base interactions energy: -275.586 where: short stacking energy: -129.110 Base-Backbone interact. energy: -0.333 local terms energy: -128.601024 where: bonds (distance) C4'-P energy: -22.494 bonds (distance) P-C4' energy: -20.893 flat angles C4'-P-C4' energy: -26.937 flat angles P-C4'-P energy: -20.142 tors. eta vs tors. theta energy: -38.136 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: 5 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -382.323545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.323545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.655071 (E_RNA) where: Base-Base interactions energy: -260.033 where: short stacking energy: -113.309 Base-Backbone interact. energy: -0.131 local terms energy: -122.491297 where: bonds (distance) C4'-P energy: -19.632 bonds (distance) P-C4' energy: -22.411 flat angles C4'-P-C4' energy: -27.063 flat angles P-C4'-P energy: -17.482 tors. eta vs tors. theta energy: -35.903 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -390.889348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.889348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.962690 (E_RNA) where: Base-Base interactions energy: -271.098 where: short stacking energy: -122.712 Base-Backbone interact. energy: -0.092 local terms energy: -119.773391 where: bonds (distance) C4'-P energy: -20.733 bonds (distance) P-C4' energy: -24.067 flat angles C4'-P-C4' energy: -22.677 flat angles P-C4'-P energy: -14.843 tors. eta vs tors. theta energy: -37.454 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: 465 Temperature: 1.150000 Total energy: -376.372656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.372656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.580080 (E_RNA) where: Base-Base interactions energy: -258.431 where: short stacking energy: -121.284 Base-Backbone interact. energy: 0.090 local terms energy: -118.238845 where: bonds (distance) C4'-P energy: -23.475 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -24.474 flat angles P-C4'-P energy: -15.959 tors. eta vs tors. theta energy: -32.345 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: 1 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -366.542839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.542839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.730111 (E_RNA) where: Base-Base interactions energy: -252.386 where: short stacking energy: -112.574 Base-Backbone interact. energy: -0.006 local terms energy: -114.338659 where: bonds (distance) C4'-P energy: -15.918 bonds (distance) P-C4' energy: -19.676 flat angles C4'-P-C4' energy: -28.063 flat angles P-C4'-P energy: -15.804 tors. eta vs tors. theta energy: -34.877 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -368.969552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.969552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.224675 (E_RNA) where: Base-Base interactions energy: -258.214 where: short stacking energy: -115.512 Base-Backbone interact. energy: 0.145 local terms energy: -111.155522 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -20.526 flat angles C4'-P-C4' energy: -20.836 flat angles P-C4'-P energy: -13.574 tors. eta vs tors. theta energy: -32.146 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -333.431307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.431307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.716759 (E_RNA) where: Base-Base interactions energy: -228.153 where: short stacking energy: -101.402 Base-Backbone interact. energy: -1.081 local terms energy: -104.482230 where: bonds (distance) C4'-P energy: -18.276 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -18.650 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -26.493 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: 4 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -351.325814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.325814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.846568 (E_RNA) where: Base-Base interactions energy: -242.508 where: short stacking energy: -107.393 Base-Backbone interact. energy: -0.576 local terms energy: -108.762566 where: bonds (distance) C4'-P energy: -14.320 bonds (distance) P-C4' energy: -24.195 flat angles C4'-P-C4' energy: -22.626 flat angles P-C4'-P energy: -15.039 tors. eta vs tors. theta energy: -32.583 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -420.708963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.708963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.045441 (E_RNA) where: Base-Base interactions energy: -283.855 where: short stacking energy: -126.079 Base-Backbone interact. energy: -0.130 local terms energy: -137.060410 where: bonds (distance) C4'-P energy: -27.637 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -24.781 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -37.663 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: 8 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -418.932412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.932412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.989622 (E_RNA) where: Base-Base interactions energy: -293.548 where: short stacking energy: -125.286 Base-Backbone interact. energy: -0.257 local terms energy: -125.184443 where: bonds (distance) C4'-P energy: -19.431 bonds (distance) P-C4' energy: -24.425 flat angles C4'-P-C4' energy: -26.608 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -34.668 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -406.078398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.078398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.436304 (E_RNA) where: Base-Base interactions energy: -274.736 where: short stacking energy: -125.567 Base-Backbone interact. energy: -0.062 local terms energy: -131.638302 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -25.061 flat angles C4'-P-C4' energy: -26.416 flat angles P-C4'-P energy: -18.497 tors. eta vs tors. theta energy: -36.412 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: 5 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -383.076866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.076866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.143130 (E_RNA) where: Base-Base interactions energy: -257.093 where: short stacking energy: -113.269 Base-Backbone interact. energy: -0.316 local terms energy: -125.733357 where: bonds (distance) C4'-P energy: -25.847 bonds (distance) P-C4' energy: -23.245 flat angles C4'-P-C4' energy: -25.428 flat angles P-C4'-P energy: -16.914 tors. eta vs tors. theta energy: -34.300 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: 2 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -396.314643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.314643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.405988 (E_RNA) where: Base-Base interactions energy: -273.360 where: short stacking energy: -122.329 Base-Backbone interact. energy: -0.074 local terms energy: -122.971735 where: bonds (distance) C4'-P energy: -19.687 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -22.860 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -36.900 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -366.377499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.377499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.832937 (E_RNA) where: Base-Base interactions energy: -254.262 where: short stacking energy: -110.821 Base-Backbone interact. energy: -0.230 local terms energy: -112.340230 where: bonds (distance) C4'-P energy: -18.875 bonds (distance) P-C4' energy: -21.825 flat angles C4'-P-C4' energy: -25.701 flat angles P-C4'-P energy: -14.435 tors. eta vs tors. theta energy: -31.504 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -362.740355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.740355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.868614 (E_RNA) where: Base-Base interactions energy: -250.296 where: short stacking energy: -106.927 Base-Backbone interact. energy: -1.080 local terms energy: -111.492267 where: bonds (distance) C4'-P energy: -18.498 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -23.283 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -27.241 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: 466 Temperature: 1.250000 Total energy: -347.453182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.453182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.109177 (E_RNA) where: Base-Base interactions energy: -241.248 where: short stacking energy: -112.561 Base-Backbone interact. energy: -0.761 local terms energy: -106.100082 where: bonds (distance) C4'-P energy: -16.112 bonds (distance) P-C4' energy: -22.099 flat angles C4'-P-C4' energy: -26.290 flat angles P-C4'-P energy: -14.792 tors. eta vs tors. theta energy: -26.808 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -339.750018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.750018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.142409 (E_RNA) where: Base-Base interactions energy: -236.543 where: short stacking energy: -96.358 Base-Backbone interact. energy: -0.511 local terms energy: -103.088279 where: bonds (distance) C4'-P energy: -23.487 bonds (distance) P-C4' energy: -15.883 flat angles C4'-P-C4' energy: -21.241 flat angles P-C4'-P energy: -15.649 tors. eta vs tors. theta energy: -26.828 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -337.577025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.577025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.091920 (E_RNA) where: Base-Base interactions energy: -235.811 where: short stacking energy: -104.914 Base-Backbone interact. energy: 0.335 local terms energy: -102.616560 where: bonds (distance) C4'-P energy: -23.346 bonds (distance) P-C4' energy: -11.711 flat angles C4'-P-C4' energy: -26.837 flat angles P-C4'-P energy: -15.344 tors. eta vs tors. theta energy: -25.379 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -410.998622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.998622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.096837 (E_RNA) where: Base-Base interactions energy: -276.473 where: short stacking energy: -123.419 Base-Backbone interact. energy: -0.046 local terms energy: -134.577791 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -26.969 flat angles P-C4'-P energy: -16.906 tors. eta vs tors. theta energy: -42.061 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -406.285525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.285525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.367320 (E_RNA) where: Base-Base interactions energy: -278.389 where: short stacking energy: -123.064 Base-Backbone interact. energy: -0.025 local terms energy: -127.953770 where: bonds (distance) C4'-P energy: -20.987 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -27.162 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: -33.956 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -402.775421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.775421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.800749 (E_RNA) where: Base-Base interactions energy: -272.283 where: short stacking energy: -124.006 Base-Backbone interact. energy: -0.048 local terms energy: -130.470296 where: bonds (distance) C4'-P energy: -20.473 bonds (distance) P-C4' energy: -26.089 flat angles C4'-P-C4' energy: -28.636 flat angles P-C4'-P energy: -17.065 tors. eta vs tors. theta energy: -38.208 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: 4, replica: 2 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -395.556412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.556412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.622555 (E_RNA) where: Base-Base interactions energy: -263.678 where: short stacking energy: -117.155 Base-Backbone interact. energy: -0.066 local terms energy: -131.878739 where: bonds (distance) C4'-P energy: -27.500 bonds (distance) P-C4' energy: -23.102 flat angles C4'-P-C4' energy: -23.191 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -37.250 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: 5 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -375.771875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.771875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.058945 (E_RNA) where: Base-Base interactions energy: -257.015 where: short stacking energy: -108.506 Base-Backbone interact. energy: -0.148 local terms energy: -118.896038 where: bonds (distance) C4'-P energy: -19.343 bonds (distance) P-C4' energy: -26.159 flat angles C4'-P-C4' energy: -23.628 flat angles P-C4'-P energy: -16.414 tors. eta vs tors. theta energy: -33.351 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -388.809564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.809564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.986320 (E_RNA) where: Base-Base interactions energy: -265.791 where: short stacking energy: -113.315 Base-Backbone interact. energy: -0.009 local terms energy: -123.186646 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -23.800 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -31.713 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -373.376121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.376121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.691288 (E_RNA) where: Base-Base interactions energy: -265.204 where: short stacking energy: -125.196 Base-Backbone interact. energy: -0.007 local terms energy: -108.480309 where: bonds (distance) C4'-P energy: -17.725 bonds (distance) P-C4' energy: -14.958 flat angles C4'-P-C4' energy: -25.082 flat angles P-C4'-P energy: -11.075 tors. eta vs tors. theta energy: -39.640 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: 9 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -355.656799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.656799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.902662 (E_RNA) where: Base-Base interactions energy: -237.215 where: short stacking energy: -112.327 Base-Backbone interact. energy: -0.026 local terms energy: -118.662323 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -18.139 flat angles C4'-P-C4' energy: -25.790 flat angles P-C4'-P energy: -15.768 tors. eta vs tors. theta energy: -34.970 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -350.649774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.649774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.896738 (E_RNA) where: Base-Base interactions energy: -239.024 where: short stacking energy: -98.823 Base-Backbone interact. energy: -0.140 local terms energy: -111.732905 where: bonds (distance) C4'-P energy: -21.603 bonds (distance) P-C4' energy: -22.679 flat angles C4'-P-C4' energy: -21.572 flat angles P-C4'-P energy: -17.559 tors. eta vs tors. theta energy: -28.321 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: 467 Temperature: 1.350000 Total energy: -333.068597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.068597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.228679 (E_RNA) where: Base-Base interactions energy: -234.741 where: short stacking energy: -99.058 Base-Backbone interact. energy: -0.012 local terms energy: -98.475557 where: bonds (distance) C4'-P energy: -19.529 bonds (distance) P-C4' energy: -15.692 flat angles C4'-P-C4' energy: -21.315 flat angles P-C4'-P energy: -12.891 tors. eta vs tors. theta energy: -29.050 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: 1, replica: 8 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -420.051125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.051125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.164969 (E_RNA) where: Base-Base interactions energy: -285.270 where: short stacking energy: -125.767 Base-Backbone interact. energy: -0.129 local terms energy: -134.765864 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -21.127 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -38.652 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: 7 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -412.660498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.660498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.660498 (E_RNA) where: Base-Base interactions energy: -277.732 where: short stacking energy: -120.933 Base-Backbone interact. energy: -0.016 local terms energy: -134.912710 where: bonds (distance) C4'-P energy: -23.951 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -25.587 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -38.156 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: 2 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -407.513766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.513766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.907805 (E_RNA) where: Base-Base interactions energy: -270.418 where: short stacking energy: -126.117 Base-Backbone interact. energy: -0.182 local terms energy: -137.308288 where: bonds (distance) C4'-P energy: -26.791 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -26.364 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -39.323 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -395.652651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.652651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.776541 (E_RNA) where: Base-Base interactions energy: -269.689 where: short stacking energy: -117.837 Base-Backbone interact. energy: -0.010 local terms energy: -126.077669 where: bonds (distance) C4'-P energy: -25.106 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -23.474 flat angles P-C4'-P energy: -16.332 tors. eta vs tors. theta energy: -37.607 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -392.908668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.908668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.037811 (E_RNA) where: Base-Base interactions energy: -274.851 where: short stacking energy: -123.287 Base-Backbone interact. energy: -0.004 local terms energy: -118.183120 where: bonds (distance) C4'-P energy: -18.226 bonds (distance) P-C4' energy: -21.988 flat angles C4'-P-C4' energy: -25.495 flat angles P-C4'-P energy: -13.303 tors. eta vs tors. theta energy: -39.172 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -377.688771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.688771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.927628 (E_RNA) where: Base-Base interactions energy: -264.041 where: short stacking energy: -112.703 Base-Backbone interact. energy: 0.054 local terms energy: -113.941204 where: bonds (distance) C4'-P energy: -19.437 bonds (distance) P-C4' energy: -25.464 flat angles C4'-P-C4' energy: -25.334 flat angles P-C4'-P energy: -12.309 tors. eta vs tors. theta energy: -31.398 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: 7, replica: 9 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -352.483774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.483774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.790199 (E_RNA) where: Base-Base interactions energy: -236.515 where: short stacking energy: -100.288 Base-Backbone interact. energy: -0.106 local terms energy: -116.169361 where: bonds (distance) C4'-P energy: -20.951 bonds (distance) P-C4' energy: -21.141 flat angles C4'-P-C4' energy: -26.440 flat angles P-C4'-P energy: -16.656 tors. eta vs tors. theta energy: -30.981 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -344.112313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.112313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.305273 (E_RNA) where: Base-Base interactions energy: -228.193 where: short stacking energy: -110.115 Base-Backbone interact. energy: -0.401 local terms energy: -115.711507 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -23.194 flat angles C4'-P-C4' energy: -26.992 flat angles P-C4'-P energy: -15.059 tors. eta vs tors. theta energy: -28.565 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: 4 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -344.665669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.665669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.195291 (E_RNA) where: Base-Base interactions energy: -239.757 where: short stacking energy: -109.918 Base-Backbone interact. energy: -0.005 local terms energy: -105.433194 where: bonds (distance) C4'-P energy: -19.164 bonds (distance) P-C4' energy: -16.857 flat angles C4'-P-C4' energy: -21.210 flat angles P-C4'-P energy: -14.386 tors. eta vs tors. theta energy: -33.816 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -326.543293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.543293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.871017 (E_RNA) where: Base-Base interactions energy: -224.665 where: short stacking energy: -91.060 Base-Backbone interact. energy: -0.150 local terms energy: -103.056293 where: bonds (distance) C4'-P energy: -23.927 bonds (distance) P-C4' energy: -16.806 flat angles C4'-P-C4' energy: -21.915 flat angles P-C4'-P energy: -18.351 tors. eta vs tors. theta energy: -22.058 Dist. restrs. and SS energy: 1.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -420.437035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.437035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.746189 (E_RNA) where: Base-Base interactions energy: -283.937 where: short stacking energy: -127.669 Base-Backbone interact. energy: -0.330 local terms energy: -136.479008 where: bonds (distance) C4'-P energy: -21.500 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -25.712 flat angles P-C4'-P energy: -23.103 tors. eta vs tors. theta energy: -37.918 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -416.858293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.858293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.118433 (E_RNA) where: Base-Base interactions energy: -274.647 where: short stacking energy: -131.497 Base-Backbone interact. energy: -0.000 local terms energy: -142.471094 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -40.786 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -396.530996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.530996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.730532 (E_RNA) where: Base-Base interactions energy: -272.736 where: short stacking energy: -117.403 Base-Backbone interact. energy: 0.535 local terms energy: -124.529463 where: bonds (distance) C4'-P energy: -22.068 bonds (distance) P-C4' energy: -21.623 flat angles C4'-P-C4' energy: -25.233 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -34.465 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -392.527271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.527271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.623957 (E_RNA) where: Base-Base interactions energy: -276.821 where: short stacking energy: -119.938 Base-Backbone interact. energy: -0.104 local terms energy: -115.698889 where: bonds (distance) C4'-P energy: -11.235 bonds (distance) P-C4' energy: -20.665 flat angles C4'-P-C4' energy: -25.383 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -35.554 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: 6 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -384.412770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.412770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.607673 (E_RNA) where: Base-Base interactions energy: -265.138 where: short stacking energy: -126.427 Base-Backbone interact. energy: -0.027 local terms energy: -119.442765 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -15.405 flat angles C4'-P-C4' energy: -27.810 flat angles P-C4'-P energy: -16.915 tors. eta vs tors. theta energy: -38.572 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: 469 Temperature: 1.150000 Total energy: -364.922233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.922233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.187383 (E_RNA) where: Base-Base interactions energy: -254.420 where: short stacking energy: -112.806 Base-Backbone interact. energy: -0.454 local terms energy: -110.313705 where: bonds (distance) C4'-P energy: -21.181 bonds (distance) P-C4' energy: -22.015 flat angles C4'-P-C4' energy: -23.261 flat angles P-C4'-P energy: -13.390 tors. eta vs tors. theta energy: -30.467 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: 1 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -360.737617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.737617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.910854 (E_RNA) where: Base-Base interactions energy: -252.151 where: short stacking energy: -108.196 Base-Backbone interact. energy: 0.174 local terms energy: -108.933747 where: bonds (distance) C4'-P energy: -17.794 bonds (distance) P-C4' energy: -21.999 flat angles C4'-P-C4' energy: -20.974 flat angles P-C4'-P energy: -12.729 tors. eta vs tors. theta energy: -35.438 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: 469 Temperature: 1.250000 Total energy: -345.643821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.643821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.951172 (E_RNA) where: Base-Base interactions energy: -233.463 where: short stacking energy: -100.559 Base-Backbone interact. energy: -0.086 local terms energy: -112.402349 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -21.217 flat angles C4'-P-C4' energy: -21.115 flat angles P-C4'-P energy: -14.042 tors. eta vs tors. theta energy: -30.129 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: 10 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -348.676924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.676924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.120920 (E_RNA) where: Base-Base interactions energy: -238.542 where: short stacking energy: -108.245 Base-Backbone interact. energy: -0.004 local terms energy: -110.575016 where: bonds (distance) C4'-P energy: -20.440 bonds (distance) P-C4' energy: -20.387 flat angles C4'-P-C4' energy: -22.874 flat angles P-C4'-P energy: -14.007 tors. eta vs tors. theta energy: -32.868 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: 3 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -321.415715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.415715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.602737 (E_RNA) where: Base-Base interactions energy: -229.740 where: short stacking energy: -95.420 Base-Backbone interact. energy: -0.667 local terms energy: -91.195717 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -9.430 flat angles C4'-P-C4' energy: -20.556 flat angles P-C4'-P energy: -15.577 tors. eta vs tors. theta energy: -23.553 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: 1, replica: 2 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -423.879829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.879829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.219439 (E_RNA) where: Base-Base interactions energy: -290.610 where: short stacking energy: -129.935 Base-Backbone interact. energy: -0.042 local terms energy: -133.566883 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -21.807 flat angles C4'-P-C4' energy: -27.486 flat angles P-C4'-P energy: -15.311 tors. eta vs tors. theta energy: -40.596 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: 8 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -404.073933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.073933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.160406 (E_RNA) where: Base-Base interactions energy: -278.675 where: short stacking energy: -122.348 Base-Backbone interact. energy: -0.325 local terms energy: -125.160043 where: bonds (distance) C4'-P energy: -23.314 bonds (distance) P-C4' energy: -24.647 flat angles C4'-P-C4' energy: -22.814 flat angles P-C4'-P energy: -18.510 tors. eta vs tors. theta energy: -35.875 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -410.902569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.902569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.019382 (E_RNA) where: Base-Base interactions energy: -288.882 where: short stacking energy: -138.463 Base-Backbone interact. energy: -0.055 local terms energy: -122.081864 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -17.056 flat angles C4'-P-C4' energy: -24.661 flat angles P-C4'-P energy: -20.228 tors. eta vs tors. theta energy: -38.543 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: 7 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -392.407609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.407609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.618609 (E_RNA) where: Base-Base interactions energy: -266.815 where: short stacking energy: -128.993 Base-Backbone interact. energy: -1.743 local terms energy: -124.061035 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -19.712 flat angles C4'-P-C4' energy: -27.474 flat angles P-C4'-P energy: -16.412 tors. eta vs tors. theta energy: -36.422 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -398.793477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.793477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.882035 (E_RNA) where: Base-Base interactions energy: -276.594 where: short stacking energy: -127.052 Base-Backbone interact. energy: -0.017 local terms energy: -122.270574 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -27.944 flat angles P-C4'-P energy: -15.675 tors. eta vs tors. theta energy: -33.813 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -362.916621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.916621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.087426 (E_RNA) where: Base-Base interactions energy: -246.089 where: short stacking energy: -109.281 Base-Backbone interact. energy: -0.540 local terms energy: -116.457877 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -23.021 flat angles P-C4'-P energy: -17.920 tors. eta vs tors. theta energy: -28.980 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: 4 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -355.361432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.361432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.719553 (E_RNA) where: Base-Base interactions energy: -238.105 where: short stacking energy: -107.802 Base-Backbone interact. energy: -0.132 local terms energy: -117.483138 where: bonds (distance) C4'-P energy: -13.911 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -25.180 flat angles P-C4'-P energy: -18.519 tors. eta vs tors. theta energy: -34.910 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -353.711562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.711562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.372419 (E_RNA) where: Base-Base interactions energy: -243.012 where: short stacking energy: -111.233 Base-Backbone interact. energy: 0.103 local terms energy: -111.463490 where: bonds (distance) C4'-P energy: -14.617 bonds (distance) P-C4' energy: -18.542 flat angles C4'-P-C4' energy: -24.308 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -34.233 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -337.795970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.795970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.059467 (E_RNA) where: Base-Base interactions energy: -253.984 where: short stacking energy: -109.214 Base-Backbone interact. energy: -0.351 local terms energy: -83.724500 where: bonds (distance) C4'-P energy: -13.012 bonds (distance) P-C4' energy: -19.832 flat angles C4'-P-C4' energy: -22.184 flat angles P-C4'-P energy: -4.509 tors. eta vs tors. theta energy: -24.187 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: 470 Temperature: 1.350000 Total energy: -350.378546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.378546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.502926 (E_RNA) where: Base-Base interactions energy: -246.872 where: short stacking energy: -109.139 Base-Backbone interact. energy: -0.847 local terms energy: -102.784324 where: bonds (distance) C4'-P energy: -12.474 bonds (distance) P-C4' energy: -19.464 flat angles C4'-P-C4' energy: -21.811 flat angles P-C4'-P energy: -16.277 tors. eta vs tors. theta energy: -32.759 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: 2 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -415.992776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.992776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.374807 (E_RNA) where: Base-Base interactions energy: -280.350 where: short stacking energy: -125.011 Base-Backbone interact. energy: 0.338 local terms energy: -136.363200 where: bonds (distance) C4'-P energy: -26.232 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -18.148 tors. eta vs tors. theta energy: -38.402 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -412.135993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.135993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.374277 (E_RNA) where: Base-Base interactions energy: -282.374 where: short stacking energy: -129.868 Base-Backbone interact. energy: -0.173 local terms energy: -129.826981 where: bonds (distance) C4'-P energy: -22.145 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -22.827 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: -41.002 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -417.008839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.008839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.231374 (E_RNA) where: Base-Base interactions energy: -283.426 where: short stacking energy: -128.586 Base-Backbone interact. energy: -0.000 local terms energy: -133.804961 where: bonds (distance) C4'-P energy: -25.326 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -24.161 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -38.280 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: 471 Temperature: 1.050000 Total energy: -382.839281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.839281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.985826 (E_RNA) where: Base-Base interactions energy: -254.996 where: short stacking energy: -115.324 Base-Backbone interact. energy: -0.517 local terms energy: -127.473025 where: bonds (distance) C4'-P energy: -19.924 bonds (distance) P-C4' energy: -22.219 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -38.045 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: 471 Temperature: 1.100000 Total energy: -378.328152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.328152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.836398 (E_RNA) where: Base-Base interactions energy: -260.028 where: short stacking energy: -115.079 Base-Backbone interact. energy: -0.337 local terms energy: -118.471783 where: bonds (distance) C4'-P energy: -21.338 bonds (distance) P-C4' energy: -23.488 flat angles C4'-P-C4' energy: -21.521 flat angles P-C4'-P energy: -17.744 tors. eta vs tors. theta energy: -34.380 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -371.534450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.534450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.625134 (E_RNA) where: Base-Base interactions energy: -250.557 where: short stacking energy: -107.700 Base-Backbone interact. energy: -0.567 local terms energy: -120.501155 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -20.383 flat angles C4'-P-C4' energy: -24.860 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -32.263 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: 4 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -360.274649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.274649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.735337 (E_RNA) where: Base-Base interactions energy: -243.070 where: short stacking energy: -105.910 Base-Backbone interact. energy: -0.015 local terms energy: -117.650672 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -22.543 flat angles C4'-P-C4' energy: -22.998 flat angles P-C4'-P energy: -14.421 tors. eta vs tors. theta energy: -33.458 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -331.436452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.436452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.577800 (E_RNA) where: Base-Base interactions energy: -227.069 where: short stacking energy: -89.412 Base-Backbone interact. energy: -0.663 local terms energy: -103.845412 where: bonds (distance) C4'-P energy: -21.563 bonds (distance) P-C4' energy: -17.135 flat angles C4'-P-C4' energy: -27.443 flat angles P-C4'-P energy: -17.082 tors. eta vs tors. theta energy: -20.623 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -331.880795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.880795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.132297 (E_RNA) where: Base-Base interactions energy: -239.624 where: short stacking energy: -93.477 Base-Backbone interact. energy: -0.203 local terms energy: -92.304457 where: bonds (distance) C4'-P energy: -10.503 bonds (distance) P-C4' energy: -14.274 flat angles C4'-P-C4' energy: -21.935 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -24.910 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -334.080616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.080616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.258293 (E_RNA) where: Base-Base interactions energy: -235.429 where: short stacking energy: -105.009 Base-Backbone interact. energy: -0.043 local terms energy: -98.786106 where: bonds (distance) C4'-P energy: -17.678 bonds (distance) P-C4' energy: -19.611 flat angles C4'-P-C4' energy: -19.371 flat angles P-C4'-P energy: -9.867 tors. eta vs tors. theta energy: -32.260 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -418.931709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.931709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.112004 (E_RNA) where: Base-Base interactions energy: -290.410 where: short stacking energy: -130.910 Base-Backbone interact. energy: -0.665 local terms energy: -128.037478 where: bonds (distance) C4'-P energy: -24.000 bonds (distance) P-C4' energy: -18.751 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -35.083 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -407.895913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.895913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.189663 (E_RNA) where: Base-Base interactions energy: -275.897 where: short stacking energy: -127.252 Base-Backbone interact. energy: -0.914 local terms energy: -131.378896 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -23.016 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -37.921 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -414.584696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.584696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.665320 (E_RNA) where: Base-Base interactions energy: -287.499 where: short stacking energy: -126.400 Base-Backbone interact. energy: 0.187 local terms energy: -127.353421 where: bonds (distance) C4'-P energy: -21.956 bonds (distance) P-C4' energy: -21.588 flat angles C4'-P-C4' energy: -24.712 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -38.312 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: 5 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -392.335902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.335902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.675474 (E_RNA) where: Base-Base interactions energy: -275.268 where: short stacking energy: -118.129 Base-Backbone interact. energy: -0.131 local terms energy: -117.275961 where: bonds (distance) C4'-P energy: -20.380 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -21.005 flat angles P-C4'-P energy: -17.759 tors. eta vs tors. theta energy: -33.677 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -390.067235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.067235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.293185 (E_RNA) where: Base-Base interactions energy: -269.870 where: short stacking energy: -113.797 Base-Backbone interact. energy: -0.011 local terms energy: -120.412207 where: bonds (distance) C4'-P energy: -23.264 bonds (distance) P-C4' energy: -21.262 flat angles C4'-P-C4' energy: -23.435 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: -33.267 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -355.056554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.056554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.112222 (E_RNA) where: Base-Base interactions energy: -235.775 where: short stacking energy: -97.161 Base-Backbone interact. energy: -0.156 local terms energy: -119.181191 where: bonds (distance) C4'-P energy: -26.360 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -23.756 flat angles P-C4'-P energy: -20.248 tors. eta vs tors. theta energy: -24.699 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: 472 Temperature: 1.200000 Total energy: -352.794431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.794431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.950358 (E_RNA) where: Base-Base interactions energy: -245.410 where: short stacking energy: -105.359 Base-Backbone interact. energy: 0.139 local terms energy: -107.678842 where: bonds (distance) C4'-P energy: -17.541 bonds (distance) P-C4' energy: -20.538 flat angles C4'-P-C4' energy: -24.951 flat angles P-C4'-P energy: -15.827 tors. eta vs tors. theta energy: -28.821 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: 4 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -350.733586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.733586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.124237 (E_RNA) where: Base-Base interactions energy: -239.207 where: short stacking energy: -106.860 Base-Backbone interact. energy: -0.708 local terms energy: -111.209449 where: bonds (distance) C4'-P energy: -19.185 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -23.433 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -27.570 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: 10 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -337.417497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.417497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.538167 (E_RNA) where: Base-Base interactions energy: -233.687 where: short stacking energy: -98.616 Base-Backbone interact. energy: -0.030 local terms energy: -103.820431 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -22.069 flat angles C4'-P-C4' energy: -20.222 flat angles P-C4'-P energy: -13.062 tors. eta vs tors. theta energy: -26.803 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: 1 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -335.780049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.780049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.899151 (E_RNA) where: Base-Base interactions energy: -220.273 where: short stacking energy: -98.516 Base-Backbone interact. energy: -0.146 local terms energy: -115.479858 where: bonds (distance) C4'-P energy: -26.099 bonds (distance) P-C4' energy: -14.168 flat angles C4'-P-C4' energy: -25.046 flat angles P-C4'-P energy: -16.588 tors. eta vs tors. theta energy: -33.579 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: 8 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -423.419609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.419609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.715805 (E_RNA) where: Base-Base interactions energy: -295.429 where: short stacking energy: -136.096 Base-Backbone interact. energy: -0.047 local terms energy: -128.239782 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -25.500 flat angles C4'-P-C4' energy: -26.423 flat angles P-C4'-P energy: -17.934 tors. eta vs tors. theta energy: -37.639 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -409.141211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.141211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.373699 (E_RNA) where: Base-Base interactions energy: -274.744 where: short stacking energy: -131.898 Base-Backbone interact. energy: -0.607 local terms energy: -134.023330 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -22.299 flat angles C4'-P-C4' energy: -27.503 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: -40.165 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -399.410881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.410881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.546779 (E_RNA) where: Base-Base interactions energy: -276.189 where: short stacking energy: -115.535 Base-Backbone interact. energy: -0.374 local terms energy: -122.983547 where: bonds (distance) C4'-P energy: -23.542 bonds (distance) P-C4' energy: -16.975 flat angles C4'-P-C4' energy: -23.045 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -36.700 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -400.132803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.132803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.391922 (E_RNA) where: Base-Base interactions energy: -274.489 where: short stacking energy: -121.549 Base-Backbone interact. energy: -0.062 local terms energy: -125.841268 where: bonds (distance) C4'-P energy: -22.001 bonds (distance) P-C4' energy: -20.988 flat angles C4'-P-C4' energy: -25.612 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -37.278 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -378.639640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.639640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.941266 (E_RNA) where: Base-Base interactions energy: -254.971 where: short stacking energy: -115.231 Base-Backbone interact. energy: -0.345 local terms energy: -123.624967 where: bonds (distance) C4'-P energy: -20.522 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -26.367 flat angles P-C4'-P energy: -14.079 tors. eta vs tors. theta energy: -35.742 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -357.692592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.692592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.967824 (E_RNA) where: Base-Base interactions energy: -246.566 where: short stacking energy: -112.622 Base-Backbone interact. energy: -0.205 local terms energy: -111.196331 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -23.530 flat angles C4'-P-C4' energy: -26.360 flat angles P-C4'-P energy: -12.770 tors. eta vs tors. theta energy: -28.737 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: 6 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -359.865919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.865919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.065519 (E_RNA) where: Base-Base interactions energy: -248.184 where: short stacking energy: -113.518 Base-Backbone interact. energy: -0.219 local terms energy: -111.662416 where: bonds (distance) C4'-P energy: -10.984 bonds (distance) P-C4' energy: -23.993 flat angles C4'-P-C4' energy: -23.129 flat angles P-C4'-P energy: -17.305 tors. eta vs tors. theta energy: -36.252 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: 8, replica: 10 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -364.762560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.762560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.839968 (E_RNA) where: Base-Base interactions energy: -242.955 where: short stacking energy: -110.557 Base-Backbone interact. energy: -0.003 local terms energy: -121.881899 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -21.307 flat angles P-C4'-P energy: -16.636 tors. eta vs tors. theta energy: -37.391 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: 9, replica: 4 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -361.131970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.131970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.148239 (E_RNA) where: Base-Base interactions energy: -247.753 where: short stacking energy: -108.951 Base-Backbone interact. energy: -0.317 local terms energy: -113.078344 where: bonds (distance) C4'-P energy: -22.031 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -21.787 flat angles P-C4'-P energy: -15.845 tors. eta vs tors. theta energy: -30.327 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: 10, replica: 1 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -351.326868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.326868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.858092 (E_RNA) where: Base-Base interactions energy: -240.592 where: short stacking energy: -99.104 Base-Backbone interact. energy: 0.068 local terms energy: -111.334596 where: bonds (distance) C4'-P energy: -19.055 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -19.205 flat angles P-C4'-P energy: -17.654 tors. eta vs tors. theta energy: -28.129 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -414.995270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.995270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.262340 (E_RNA) where: Base-Base interactions energy: -280.175 where: short stacking energy: -127.658 Base-Backbone interact. energy: -0.340 local terms energy: -134.747273 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -26.314 flat angles P-C4'-P energy: -16.750 tors. eta vs tors. theta energy: -40.134 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -411.967007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.967007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.060584 (E_RNA) where: Base-Base interactions energy: -284.794 where: short stacking energy: -129.546 Base-Backbone interact. energy: -0.000 local terms energy: -127.266559 where: bonds (distance) C4'-P energy: -20.324 bonds (distance) P-C4' energy: -20.794 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -18.465 tors. eta vs tors. theta energy: -38.930 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -400.626089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.626089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.835419 (E_RNA) where: Base-Base interactions energy: -283.005 where: short stacking energy: -110.877 Base-Backbone interact. energy: -0.096 local terms energy: -117.734642 where: bonds (distance) C4'-P energy: -24.751 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -21.389 flat angles P-C4'-P energy: -16.723 tors. eta vs tors. theta energy: -32.070 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -399.777200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.777200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.025907 (E_RNA) where: Base-Base interactions energy: -270.545 where: short stacking energy: -135.183 Base-Backbone interact. energy: -0.214 local terms energy: -129.267566 where: bonds (distance) C4'-P energy: -21.068 bonds (distance) P-C4' energy: -22.758 flat angles C4'-P-C4' energy: -27.725 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -37.757 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: 3 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -366.803998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.803998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.882370 (E_RNA) where: Base-Base interactions energy: -249.097 where: short stacking energy: -107.780 Base-Backbone interact. energy: -0.198 local terms energy: -117.586975 where: bonds (distance) C4'-P energy: -19.892 bonds (distance) P-C4' energy: -24.847 flat angles C4'-P-C4' energy: -23.818 flat angles P-C4'-P energy: -17.682 tors. eta vs tors. theta energy: -31.347 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: 5 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -360.597798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.597798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.740623 (E_RNA) where: Base-Base interactions energy: -256.864 where: short stacking energy: -110.881 Base-Backbone interact. energy: -0.280 local terms energy: -103.595852 where: bonds (distance) C4'-P energy: -17.390 bonds (distance) P-C4' energy: -20.987 flat angles C4'-P-C4' energy: -19.543 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -27.458 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: 6 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -378.707913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.707913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.842562 (E_RNA) where: Base-Base interactions energy: -265.683 where: short stacking energy: -118.287 Base-Backbone interact. energy: -0.008 local terms energy: -113.151223 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -16.284 flat angles C4'-P-C4' energy: -22.891 flat angles P-C4'-P energy: -16.372 tors. eta vs tors. theta energy: -36.191 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: 10 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -361.652831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.652831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.872478 (E_RNA) where: Base-Base interactions energy: -242.342 where: short stacking energy: -107.567 Base-Backbone interact. energy: -0.697 local terms energy: -118.833751 where: bonds (distance) C4'-P energy: -18.646 bonds (distance) P-C4' energy: -24.647 flat angles C4'-P-C4' energy: -26.787 flat angles P-C4'-P energy: -14.129 tors. eta vs tors. theta energy: -34.625 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: 1 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -349.063227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.063227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.228448 (E_RNA) where: Base-Base interactions energy: -248.438 where: short stacking energy: -102.004 Base-Backbone interact. energy: -0.271 local terms energy: -100.519939 where: bonds (distance) C4'-P energy: -16.285 bonds (distance) P-C4' energy: -17.301 flat angles C4'-P-C4' energy: -18.930 flat angles P-C4'-P energy: -15.217 tors. eta vs tors. theta energy: -32.787 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -345.679608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.679608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.111497 (E_RNA) where: Base-Base interactions energy: -234.748 where: short stacking energy: -106.139 Base-Backbone interact. energy: -0.480 local terms energy: -110.883737 where: bonds (distance) C4'-P energy: -22.063 bonds (distance) P-C4' energy: -18.373 flat angles C4'-P-C4' energy: -22.776 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: -31.368 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -420.827584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.827584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.964491 (E_RNA) where: Base-Base interactions energy: -290.344 where: short stacking energy: -128.535 Base-Backbone interact. energy: -0.409 local terms energy: -130.212371 where: bonds (distance) C4'-P energy: -24.125 bonds (distance) P-C4' energy: -21.037 flat angles C4'-P-C4' energy: -27.008 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -37.167 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: 475 Temperature: 0.950000 Total energy: -419.431010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.431010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.645361 (E_RNA) where: Base-Base interactions energy: -289.340 where: short stacking energy: -130.217 Base-Backbone interact. energy: -0.283 local terms energy: -130.022902 where: bonds (distance) C4'-P energy: -25.557 bonds (distance) P-C4' energy: -23.416 flat angles C4'-P-C4' energy: -26.406 flat angles P-C4'-P energy: -16.983 tors. eta vs tors. theta energy: -37.661 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: 475 Temperature: 1.000000 Total energy: -406.994844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.994844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.434689 (E_RNA) where: Base-Base interactions energy: -277.978 where: short stacking energy: -119.247 Base-Backbone interact. energy: -0.080 local terms energy: -129.376899 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -25.319 flat angles C4'-P-C4' energy: -27.579 flat angles P-C4'-P energy: -12.460 tors. eta vs tors. theta energy: -38.549 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -376.365034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.365034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.582312 (E_RNA) where: Base-Base interactions energy: -254.433 where: short stacking energy: -111.542 Base-Backbone interact. energy: -1.050 local terms energy: -121.099099 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -20.519 flat angles C4'-P-C4' energy: -23.332 flat angles P-C4'-P energy: -20.068 tors. eta vs tors. theta energy: -32.417 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: 9 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -382.100006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.100006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.493659 (E_RNA) where: Base-Base interactions energy: -263.295 where: short stacking energy: -121.999 Base-Backbone interact. energy: -0.020 local terms energy: -119.178507 where: bonds (distance) C4'-P energy: -19.758 bonds (distance) P-C4' energy: -23.763 flat angles C4'-P-C4' energy: -24.303 flat angles P-C4'-P energy: -14.615 tors. eta vs tors. theta energy: -36.740 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: 6, replica: 6 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -369.894417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.894417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.250839 (E_RNA) where: Base-Base interactions energy: -257.330 where: short stacking energy: -110.981 Base-Backbone interact. energy: -0.651 local terms energy: -112.270099 where: bonds (distance) C4'-P energy: -19.969 bonds (distance) P-C4' energy: -21.951 flat angles C4'-P-C4' energy: -27.555 flat angles P-C4'-P energy: -13.220 tors. eta vs tors. theta energy: -29.575 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: 5 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -369.868941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.868941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.026857 (E_RNA) where: Base-Base interactions energy: -249.116 where: short stacking energy: -105.979 Base-Backbone interact. energy: -0.335 local terms energy: -120.575349 where: bonds (distance) C4'-P energy: -24.101 bonds (distance) P-C4' energy: -20.655 flat angles C4'-P-C4' energy: -27.712 flat angles P-C4'-P energy: -16.567 tors. eta vs tors. theta energy: -31.541 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: 10 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -342.595764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.595764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.764616 (E_RNA) where: Base-Base interactions energy: -243.244 where: short stacking energy: -97.478 Base-Backbone interact. energy: -0.182 local terms energy: -99.338320 where: bonds (distance) C4'-P energy: -22.199 bonds (distance) P-C4' energy: -19.419 flat angles C4'-P-C4' energy: -16.068 flat angles P-C4'-P energy: -18.030 tors. eta vs tors. theta energy: -23.623 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: 1 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -339.290689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.290689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.088653 (E_RNA) where: Base-Base interactions energy: -233.378 where: short stacking energy: -100.980 Base-Backbone interact. energy: 1.666 local terms energy: -108.377466 where: bonds (distance) C4'-P energy: -21.587 bonds (distance) P-C4' energy: -21.907 flat angles C4'-P-C4' energy: -19.936 flat angles P-C4'-P energy: -15.702 tors. eta vs tors. theta energy: -29.245 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -324.033807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.033807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.272778 (E_RNA) where: Base-Base interactions energy: -212.605 where: short stacking energy: -91.113 Base-Backbone interact. energy: -1.814 local terms energy: -109.853635 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -20.339 flat angles C4'-P-C4' energy: -22.516 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: -28.161 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: 8 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -417.784650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.784650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.981801 (E_RNA) where: Base-Base interactions energy: -284.013 where: short stacking energy: -122.659 Base-Backbone interact. energy: -0.011 local terms energy: -133.958073 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -25.164 flat angles C4'-P-C4' energy: -28.075 flat angles P-C4'-P energy: -17.534 tors. eta vs tors. theta energy: -38.282 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: 7 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -409.091444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.091444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.194050 (E_RNA) where: Base-Base interactions energy: -283.034 where: short stacking energy: -129.920 Base-Backbone interact. energy: -0.111 local terms energy: -126.049470 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -20.093 flat angles C4'-P-C4' energy: -22.274 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -37.651 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: 2 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -403.688238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.688238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.847497 (E_RNA) where: Base-Base interactions energy: -275.450 where: short stacking energy: -129.099 Base-Backbone interact. energy: -0.379 local terms energy: -128.017964 where: bonds (distance) C4'-P energy: -25.305 bonds (distance) P-C4' energy: -23.259 flat angles C4'-P-C4' energy: -23.360 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -36.586 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -381.046853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.046853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.185776 (E_RNA) where: Base-Base interactions energy: -263.020 where: short stacking energy: -116.797 Base-Backbone interact. energy: -0.050 local terms energy: -118.115639 where: bonds (distance) C4'-P energy: -20.760 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -26.590 flat angles P-C4'-P energy: -14.595 tors. eta vs tors. theta energy: -30.630 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -375.822993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.822993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.289012 (E_RNA) where: Base-Base interactions energy: -250.405 where: short stacking energy: -116.760 Base-Backbone interact. energy: -0.400 local terms energy: -125.484505 where: bonds (distance) C4'-P energy: -23.505 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -26.023 flat angles P-C4'-P energy: -19.398 tors. eta vs tors. theta energy: -32.572 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: 6, replica: 9 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -360.601921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.601921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.784726 (E_RNA) where: Base-Base interactions energy: -241.587 where: short stacking energy: -110.899 Base-Backbone interact. energy: -0.292 local terms energy: -118.905634 where: bonds (distance) C4'-P energy: -17.077 bonds (distance) P-C4' energy: -24.798 flat angles C4'-P-C4' energy: -26.538 flat angles P-C4'-P energy: -14.982 tors. eta vs tors. theta energy: -35.510 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: 5 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -375.086289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.086289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.381239 (E_RNA) where: Base-Base interactions energy: -272.021 where: short stacking energy: -113.329 Base-Backbone interact. energy: -0.005 local terms energy: -103.355586 where: bonds (distance) C4'-P energy: -14.292 bonds (distance) P-C4' energy: -14.469 flat angles C4'-P-C4' energy: -24.778 flat angles P-C4'-P energy: -12.992 tors. eta vs tors. theta energy: -36.824 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -355.335251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.335251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.663567 (E_RNA) where: Base-Base interactions energy: -244.889 where: short stacking energy: -110.011 Base-Backbone interact. energy: -0.045 local terms energy: -110.729847 where: bonds (distance) C4'-P energy: -19.190 bonds (distance) P-C4' energy: -23.956 flat angles C4'-P-C4' energy: -22.725 flat angles P-C4'-P energy: -17.461 tors. eta vs tors. theta energy: -27.398 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -340.917325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.917325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.306712 (E_RNA) where: Base-Base interactions energy: -233.745 where: short stacking energy: -103.122 Base-Backbone interact. energy: 0.100 local terms energy: -107.662039 where: bonds (distance) C4'-P energy: -21.111 bonds (distance) P-C4' energy: -15.828 flat angles C4'-P-C4' energy: -25.307 flat angles P-C4'-P energy: -16.726 tors. eta vs tors. theta energy: -28.691 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -341.958179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.958179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.048163 (E_RNA) where: Base-Base interactions energy: -240.754 where: short stacking energy: -107.035 Base-Backbone interact. energy: -0.158 local terms energy: -101.135885 where: bonds (distance) C4'-P energy: -18.261 bonds (distance) P-C4' energy: -21.046 flat angles C4'-P-C4' energy: -20.096 flat angles P-C4'-P energy: -15.177 tors. eta vs tors. theta energy: -26.556 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: 8 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -418.657246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.657246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.836584 (E_RNA) where: Base-Base interactions energy: -280.492 where: short stacking energy: -124.473 Base-Backbone interact. energy: -1.096 local terms energy: -137.248097 where: bonds (distance) C4'-P energy: -28.863 bonds (distance) P-C4' energy: -23.773 flat angles C4'-P-C4' energy: -26.189 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -34.801 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: 477 Temperature: 0.950000 Total energy: -419.832190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.832190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.288799 (E_RNA) where: Base-Base interactions energy: -284.918 where: short stacking energy: -122.545 Base-Backbone interact. energy: -0.676 local terms energy: -134.694687 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -40.689 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -408.519352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.519352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.731118 (E_RNA) where: Base-Base interactions energy: -277.868 where: short stacking energy: -119.276 Base-Backbone interact. energy: -0.002 local terms energy: -130.861328 where: bonds (distance) C4'-P energy: -20.950 bonds (distance) P-C4' energy: -22.404 flat angles C4'-P-C4' energy: -27.186 flat angles P-C4'-P energy: -20.239 tors. eta vs tors. theta energy: -40.082 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -398.249230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.249230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.767382 (E_RNA) where: Base-Base interactions energy: -286.230 where: short stacking energy: -125.535 Base-Backbone interact. energy: -0.174 local terms energy: -112.363408 where: bonds (distance) C4'-P energy: -16.076 bonds (distance) P-C4' energy: -18.779 flat angles C4'-P-C4' energy: -21.349 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -38.244 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -367.110023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.110023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.295987 (E_RNA) where: Base-Base interactions energy: -251.676 where: short stacking energy: -102.258 Base-Backbone interact. energy: -0.139 local terms energy: -115.481300 where: bonds (distance) C4'-P energy: -17.163 bonds (distance) P-C4' energy: -23.942 flat angles C4'-P-C4' energy: -25.936 flat angles P-C4'-P energy: -14.621 tors. eta vs tors. theta energy: -33.819 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: 5 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -357.178263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.178263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.451808 (E_RNA) where: Base-Base interactions energy: -241.759 where: short stacking energy: -106.103 Base-Backbone interact. energy: -0.283 local terms energy: -115.409970 where: bonds (distance) C4'-P energy: -19.827 bonds (distance) P-C4' energy: -19.917 flat angles C4'-P-C4' energy: -26.103 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -29.367 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -361.680608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.680608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.158792 (E_RNA) where: Base-Base interactions energy: -243.707 where: short stacking energy: -110.416 Base-Backbone interact. energy: -0.002 local terms energy: -118.449851 where: bonds (distance) C4'-P energy: -20.348 bonds (distance) P-C4' energy: -22.097 flat angles C4'-P-C4' energy: -26.352 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -29.721 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -363.152068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.152068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.408144 (E_RNA) where: Base-Base interactions energy: -256.475 where: short stacking energy: -112.958 Base-Backbone interact. energy: -0.009 local terms energy: -106.923569 where: bonds (distance) C4'-P energy: -19.736 bonds (distance) P-C4' energy: -18.320 flat angles C4'-P-C4' energy: -24.178 flat angles P-C4'-P energy: -16.214 tors. eta vs tors. theta energy: -28.476 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -354.234617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.234617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.652360 (E_RNA) where: Base-Base interactions energy: -249.334 where: short stacking energy: -115.809 Base-Backbone interact. energy: -0.711 local terms energy: -104.607385 where: bonds (distance) C4'-P energy: -13.006 bonds (distance) P-C4' energy: -17.906 flat angles C4'-P-C4' energy: -25.501 flat angles P-C4'-P energy: -14.333 tors. eta vs tors. theta energy: -33.861 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: 4 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -323.394304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.394304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.705680 (E_RNA) where: Base-Base interactions energy: -237.376 where: short stacking energy: -92.557 Base-Backbone interact. energy: -0.118 local terms energy: -86.212204 where: bonds (distance) C4'-P energy: -16.724 bonds (distance) P-C4' energy: -15.712 flat angles C4'-P-C4' energy: -20.322 flat angles P-C4'-P energy: -9.083 tors. eta vs tors. theta energy: -24.371 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: 1, replica: 7 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -416.530064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.530064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.979044 (E_RNA) where: Base-Base interactions energy: -282.953 where: short stacking energy: -132.466 Base-Backbone interact. energy: -0.002 local terms energy: -134.023613 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -27.480 flat angles P-C4'-P energy: -18.959 tors. eta vs tors. theta energy: -38.661 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: 2, replica: 8 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -407.602188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.602188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.611117 (E_RNA) where: Base-Base interactions energy: -279.302 where: short stacking energy: -123.610 Base-Backbone interact. energy: -0.233 local terms energy: -128.075884 where: bonds (distance) C4'-P energy: -19.082 bonds (distance) P-C4' energy: -23.191 flat angles C4'-P-C4' energy: -24.648 flat angles P-C4'-P energy: -21.519 tors. eta vs tors. theta energy: -39.635 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: 3, replica: 6 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -399.875303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.875303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.094180 (E_RNA) where: Base-Base interactions energy: -282.332 where: short stacking energy: -125.778 Base-Backbone interact. energy: -0.069 local terms energy: -117.693625 where: bonds (distance) C4'-P energy: -24.187 bonds (distance) P-C4' energy: -23.166 flat angles C4'-P-C4' energy: -18.931 flat angles P-C4'-P energy: -16.703 tors. eta vs tors. theta energy: -34.707 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -397.483165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.483165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.662330 (E_RNA) where: Base-Base interactions energy: -268.139 where: short stacking energy: -118.807 Base-Backbone interact. energy: -0.062 local terms energy: -129.461366 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -18.697 flat angles C4'-P-C4' energy: -23.458 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: -38.658 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -381.319897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.319897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.638377 (E_RNA) where: Base-Base interactions energy: -269.876 where: short stacking energy: -124.491 Base-Backbone interact. energy: -0.572 local terms energy: -111.190384 where: bonds (distance) C4'-P energy: -13.093 bonds (distance) P-C4' energy: -22.054 flat angles C4'-P-C4' energy: -21.374 flat angles P-C4'-P energy: -17.524 tors. eta vs tors. theta energy: -37.145 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -376.702020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.702020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.788137 (E_RNA) where: Base-Base interactions energy: -250.434 where: short stacking energy: -104.701 Base-Backbone interact. energy: -1.056 local terms energy: -125.297854 where: bonds (distance) C4'-P energy: -23.810 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -28.068 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -27.473 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: 10 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -361.288741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.288741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.427161 (E_RNA) where: Base-Base interactions energy: -250.163 where: short stacking energy: -114.805 Base-Backbone interact. energy: 0.073 local terms energy: -111.337095 where: bonds (distance) C4'-P energy: -19.392 bonds (distance) P-C4' energy: -25.353 flat angles C4'-P-C4' energy: -25.913 flat angles P-C4'-P energy: -11.692 tors. eta vs tors. theta energy: -28.986 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -357.317386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.317386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.503404 (E_RNA) where: Base-Base interactions energy: -250.722 where: short stacking energy: -108.856 Base-Backbone interact. energy: -0.003 local terms energy: -106.778479 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -17.080 flat angles C4'-P-C4' energy: -23.191 flat angles P-C4'-P energy: -11.454 tors. eta vs tors. theta energy: -32.131 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -349.578689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.578689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.825440 (E_RNA) where: Base-Base interactions energy: -253.168 where: short stacking energy: -106.009 Base-Backbone interact. energy: -0.106 local terms energy: -96.551503 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -14.448 flat angles C4'-P-C4' energy: -19.368 flat angles P-C4'-P energy: -11.740 tors. eta vs tors. theta energy: -29.663 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: 478 Temperature: 1.350000 Total energy: -334.528153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.528153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.563463 (E_RNA) where: Base-Base interactions energy: -233.817 where: short stacking energy: -91.312 Base-Backbone interact. energy: -0.192 local terms energy: -100.554065 where: bonds (distance) C4'-P energy: -19.942 bonds (distance) P-C4' energy: -15.691 flat angles C4'-P-C4' energy: -21.682 flat angles P-C4'-P energy: -15.535 tors. eta vs tors. theta energy: -27.704 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: 7 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -421.715867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.715867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.950736 (E_RNA) where: Base-Base interactions energy: -288.954 where: short stacking energy: -127.477 Base-Backbone interact. energy: -0.585 local terms energy: -132.412184 where: bonds (distance) C4'-P energy: -28.554 bonds (distance) P-C4' energy: -22.488 flat angles C4'-P-C4' energy: -24.974 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: -38.402 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -413.253935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.253935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.315438 (E_RNA) where: Base-Base interactions energy: -285.133 where: short stacking energy: -124.907 Base-Backbone interact. energy: -0.348 local terms energy: -128.834504 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -26.877 flat angles P-C4'-P energy: -15.917 tors. eta vs tors. theta energy: -37.615 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -410.628456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.628456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.390840 (E_RNA) where: Base-Base interactions energy: -279.058 where: short stacking energy: -131.585 Base-Backbone interact. energy: -0.752 local terms energy: -131.581613 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -22.646 flat angles C4'-P-C4' energy: -27.996 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -37.941 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -387.715639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.715639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.029010 (E_RNA) where: Base-Base interactions energy: -261.921 where: short stacking energy: -125.239 Base-Backbone interact. energy: -0.001 local terms energy: -126.106291 where: bonds (distance) C4'-P energy: -23.562 bonds (distance) P-C4' energy: -17.210 flat angles C4'-P-C4' energy: -25.764 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -37.950 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -400.671713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.671713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.876612 (E_RNA) where: Base-Base interactions energy: -276.805 where: short stacking energy: -122.104 Base-Backbone interact. energy: -0.004 local terms energy: -124.067466 where: bonds (distance) C4'-P energy: -21.331 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -22.311 flat angles P-C4'-P energy: -18.413 tors. eta vs tors. theta energy: -38.068 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: 10 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -372.972945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.972945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.389404 (E_RNA) where: Base-Base interactions energy: -256.977 where: short stacking energy: -107.448 Base-Backbone interact. energy: -0.368 local terms energy: -116.044645 where: bonds (distance) C4'-P energy: -21.599 bonds (distance) P-C4' energy: -25.334 flat angles C4'-P-C4' energy: -23.485 flat angles P-C4'-P energy: -14.744 tors. eta vs tors. theta energy: -30.883 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -369.963767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.963767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.353436 (E_RNA) where: Base-Base interactions energy: -259.982 where: short stacking energy: -123.790 Base-Backbone interact. energy: -0.088 local terms energy: -110.283767 where: bonds (distance) C4'-P energy: -9.857 bonds (distance) P-C4' energy: -22.527 flat angles C4'-P-C4' energy: -24.827 flat angles P-C4'-P energy: -16.038 tors. eta vs tors. theta energy: -37.034 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: 9 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -367.172268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.172268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.510751 (E_RNA) where: Base-Base interactions energy: -253.781 where: short stacking energy: -116.520 Base-Backbone interact. energy: -1.163 local terms energy: -112.566684 where: bonds (distance) C4'-P energy: -22.448 bonds (distance) P-C4' energy: -20.908 flat angles C4'-P-C4' energy: -24.380 flat angles P-C4'-P energy: -8.705 tors. eta vs tors. theta energy: -36.126 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -346.827641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.827641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.264715 (E_RNA) where: Base-Base interactions energy: -225.068 where: short stacking energy: -98.834 Base-Backbone interact. energy: -0.893 local terms energy: -121.303743 where: bonds (distance) C4'-P energy: -19.210 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -24.896 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -30.714 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: 4 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -326.779421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.779421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.896925 (E_RNA) where: Base-Base interactions energy: -233.734 where: short stacking energy: -92.517 Base-Backbone interact. energy: -0.176 local terms energy: -92.987392 where: bonds (distance) C4'-P energy: -14.211 bonds (distance) P-C4' energy: -22.561 flat angles C4'-P-C4' energy: -25.223 flat angles P-C4'-P energy: -9.764 tors. eta vs tors. theta energy: -21.228 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: 6 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -419.662380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.662380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.818532 (E_RNA) where: Base-Base interactions energy: -277.571 where: short stacking energy: -131.432 Base-Backbone interact. energy: -0.087 local terms energy: -142.160737 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -29.560 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -39.758 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: 480 Temperature: 0.950000 Total energy: -410.901875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.901875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.969309 (E_RNA) where: Base-Base interactions energy: -280.454 where: short stacking energy: -129.669 Base-Backbone interact. energy: -0.836 local terms energy: -129.678760 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -22.886 flat angles C4'-P-C4' energy: -26.108 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -37.366 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: 8 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -400.694458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.694458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.717231 (E_RNA) where: Base-Base interactions energy: -271.333 where: short stacking energy: -128.427 Base-Backbone interact. energy: -0.414 local terms energy: -128.970290 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -18.873 flat angles C4'-P-C4' energy: -23.406 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -40.983 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -391.105840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.105840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.488469 (E_RNA) where: Base-Base interactions energy: -267.447 where: short stacking energy: -115.900 Base-Backbone interact. energy: 0.384 local terms energy: -124.424942 where: bonds (distance) C4'-P energy: -19.935 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -28.085 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: -32.489 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: 5, replica: 2 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -380.268784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.268784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.549815 (E_RNA) where: Base-Base interactions energy: -256.471 where: short stacking energy: -112.666 Base-Backbone interact. energy: -0.391 local terms energy: -123.687529 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -22.382 flat angles C4'-P-C4' energy: -20.510 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -36.174 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -392.258134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.258134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.604017 (E_RNA) where: Base-Base interactions energy: -266.123 where: short stacking energy: -109.785 Base-Backbone interact. energy: -0.478 local terms energy: -126.002562 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -23.586 flat angles C4'-P-C4' energy: -25.391 flat angles P-C4'-P energy: -18.119 tors. eta vs tors. theta energy: -35.987 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: 480 Temperature: 1.200000 Total energy: -368.818164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.818164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.651250 (E_RNA) where: Base-Base interactions energy: -256.777 where: short stacking energy: -122.690 Base-Backbone interact. energy: -0.632 local terms energy: -112.242543 where: bonds (distance) C4'-P energy: -19.885 bonds (distance) P-C4' energy: -23.942 flat angles C4'-P-C4' energy: -22.978 flat angles P-C4'-P energy: -11.725 tors. eta vs tors. theta energy: -33.713 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -359.457273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.457273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.069096 (E_RNA) where: Base-Base interactions energy: -247.637 where: short stacking energy: -117.990 Base-Backbone interact. energy: -0.068 local terms energy: -112.363855 where: bonds (distance) C4'-P energy: -21.031 bonds (distance) P-C4' energy: -25.099 flat angles C4'-P-C4' energy: -13.817 flat angles P-C4'-P energy: -18.621 tors. eta vs tors. theta energy: -33.797 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -342.539688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.539688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.178533 (E_RNA) where: Base-Base interactions energy: -235.066 where: short stacking energy: -104.816 Base-Backbone interact. energy: -0.492 local terms energy: -107.620333 where: bonds (distance) C4'-P energy: -22.224 bonds (distance) P-C4' energy: -16.977 flat angles C4'-P-C4' energy: -21.653 flat angles P-C4'-P energy: -16.245 tors. eta vs tors. theta energy: -30.521 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -324.743409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.743409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.228270 (E_RNA) where: Base-Base interactions energy: -225.722 where: short stacking energy: -104.784 Base-Backbone interact. energy: -0.326 local terms energy: -99.179921 where: bonds (distance) C4'-P energy: -12.778 bonds (distance) P-C4' energy: -21.477 flat angles C4'-P-C4' energy: -24.031 flat angles P-C4'-P energy: -12.872 tors. eta vs tors. theta energy: -28.022 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -415.323667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.323667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.622656 (E_RNA) where: Base-Base interactions energy: -276.977 where: short stacking energy: -125.483 Base-Backbone interact. energy: -0.271 local terms energy: -138.374299 where: bonds (distance) C4'-P energy: -26.696 bonds (distance) P-C4' energy: -21.925 flat angles C4'-P-C4' energy: -26.877 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -41.255 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -403.678378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.678378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.766119 (E_RNA) where: Base-Base interactions energy: -269.953 where: short stacking energy: -127.109 Base-Backbone interact. energy: -0.001 local terms energy: -133.811876 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -27.004 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -37.990 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: 7 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -399.970973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.970973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.181705 (E_RNA) where: Base-Base interactions energy: -275.894 where: short stacking energy: -119.202 Base-Backbone interact. energy: -0.396 local terms energy: -123.892002 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -20.730 flat angles C4'-P-C4' energy: -24.271 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -33.853 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -386.280911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.280911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.578161 (E_RNA) where: Base-Base interactions energy: -267.154 where: short stacking energy: -112.751 Base-Backbone interact. energy: -0.305 local terms energy: -119.119971 where: bonds (distance) C4'-P energy: -16.273 bonds (distance) P-C4' energy: -23.294 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -30.455 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: 5, replica: 2 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -373.235856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.235856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.388935 (E_RNA) where: Base-Base interactions energy: -248.491 where: short stacking energy: -112.711 Base-Backbone interact. energy: -0.001 local terms energy: -124.897142 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -20.322 flat angles C4'-P-C4' energy: -26.549 flat angles P-C4'-P energy: -18.310 tors. eta vs tors. theta energy: -34.637 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: 481 Temperature: 1.150000 Total energy: -370.217999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.217999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.494996 (E_RNA) where: Base-Base interactions energy: -254.864 where: short stacking energy: -118.365 Base-Backbone interact. energy: 0.841 local terms energy: -116.471961 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -21.048 flat angles C4'-P-C4' energy: -25.859 flat angles P-C4'-P energy: -13.451 tors. eta vs tors. theta energy: -32.280 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -366.235853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.235853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.712348 (E_RNA) where: Base-Base interactions energy: -249.252 where: short stacking energy: -114.011 Base-Backbone interact. energy: -0.099 local terms energy: -117.361326 where: bonds (distance) C4'-P energy: -20.309 bonds (distance) P-C4' energy: -19.392 flat angles C4'-P-C4' energy: -27.630 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -32.289 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -345.973314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.973314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.285978 (E_RNA) where: Base-Base interactions energy: -236.761 where: short stacking energy: -107.245 Base-Backbone interact. energy: -0.144 local terms energy: -109.380514 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -17.013 flat angles C4'-P-C4' energy: -23.525 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -29.950 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -342.046039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.046039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.190969 (E_RNA) where: Base-Base interactions energy: -235.573 where: short stacking energy: -100.511 Base-Backbone interact. energy: -0.248 local terms energy: -106.369796 where: bonds (distance) C4'-P energy: -16.422 bonds (distance) P-C4' energy: -21.075 flat angles C4'-P-C4' energy: -27.200 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -22.294 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: 1 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -341.871087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.871087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.256929 (E_RNA) where: Base-Base interactions energy: -230.440 where: short stacking energy: -103.501 Base-Backbone interact. energy: 0.682 local terms energy: -112.499500 where: bonds (distance) C4'-P energy: -23.483 bonds (distance) P-C4' energy: -19.255 flat angles C4'-P-C4' energy: -16.114 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -30.443 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -430.377441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.377441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.601064 (E_RNA) where: Base-Base interactions energy: -292.266 where: short stacking energy: -126.951 Base-Backbone interact. energy: -0.171 local terms energy: -138.164606 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -27.678 flat angles C4'-P-C4' energy: -27.921 flat angles P-C4'-P energy: -19.108 tors. eta vs tors. theta energy: -37.895 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: 8 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -410.499807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.499807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.513095 (E_RNA) where: Base-Base interactions energy: -274.812 where: short stacking energy: -125.068 Base-Backbone interact. energy: -0.003 local terms energy: -135.698161 where: bonds (distance) C4'-P energy: -23.480 bonds (distance) P-C4' energy: -23.357 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -17.797 tors. eta vs tors. theta energy: -40.995 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: 3, replica: 7 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -398.327327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.327327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.414688 (E_RNA) where: Base-Base interactions energy: -273.029 where: short stacking energy: -118.765 Base-Backbone interact. energy: -0.457 local terms energy: -124.928593 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -24.930 flat angles C4'-P-C4' energy: -22.208 flat angles P-C4'-P energy: -21.357 tors. eta vs tors. theta energy: -33.205 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -390.835585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.835585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.093352 (E_RNA) where: Base-Base interactions energy: -271.471 where: short stacking energy: -118.552 Base-Backbone interact. energy: -0.007 local terms energy: -119.615134 where: bonds (distance) C4'-P energy: -20.143 bonds (distance) P-C4' energy: -23.106 flat angles C4'-P-C4' energy: -27.338 flat angles P-C4'-P energy: -15.116 tors. eta vs tors. theta energy: -33.912 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: 9 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -377.510557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.510557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.618125 (E_RNA) where: Base-Base interactions energy: -260.332 where: short stacking energy: -109.737 Base-Backbone interact. energy: -0.054 local terms energy: -117.232699 where: bonds (distance) C4'-P energy: -17.157 bonds (distance) P-C4' energy: -24.671 flat angles C4'-P-C4' energy: -25.564 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: -30.547 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: 2 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -368.625966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.625966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.896143 (E_RNA) where: Base-Base interactions energy: -259.076 where: short stacking energy: -120.935 Base-Backbone interact. energy: -0.438 local terms energy: -109.382035 where: bonds (distance) C4'-P energy: -20.126 bonds (distance) P-C4' energy: -16.456 flat angles C4'-P-C4' energy: -22.787 flat angles P-C4'-P energy: -17.564 tors. eta vs tors. theta energy: -32.448 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -380.117820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.117820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.450945 (E_RNA) where: Base-Base interactions energy: -270.372 where: short stacking energy: -116.948 Base-Backbone interact. energy: -0.028 local terms energy: -110.051196 where: bonds (distance) C4'-P energy: -16.764 bonds (distance) P-C4' energy: -16.778 flat angles C4'-P-C4' energy: -25.103 flat angles P-C4'-P energy: -14.950 tors. eta vs tors. theta energy: -36.456 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: 8, replica: 10 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -371.126891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.126891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.465974 (E_RNA) where: Base-Base interactions energy: -251.570 where: short stacking energy: -111.161 Base-Backbone interact. energy: -0.001 local terms energy: -119.895221 where: bonds (distance) C4'-P energy: -15.803 bonds (distance) P-C4' energy: -24.993 flat angles C4'-P-C4' energy: -24.722 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -34.683 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: 9, replica: 4 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -326.955061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.955061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.605089 (E_RNA) where: Base-Base interactions energy: -223.027 where: short stacking energy: -102.919 Base-Backbone interact. energy: -0.175 local terms energy: -104.403182 where: bonds (distance) C4'-P energy: -21.454 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -14.870 flat angles P-C4'-P energy: -16.185 tors. eta vs tors. theta energy: -26.205 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: 1 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -325.403399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.403399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.528306 (E_RNA) where: Base-Base interactions energy: -221.854 where: short stacking energy: -94.429 Base-Backbone interact. energy: -0.490 local terms energy: -103.184175 where: bonds (distance) C4'-P energy: -18.751 bonds (distance) P-C4' energy: -19.215 flat angles C4'-P-C4' energy: -25.091 flat angles P-C4'-P energy: -15.931 tors. eta vs tors. theta energy: -24.196 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: 6 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -412.952839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.952839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.037859 (E_RNA) where: Base-Base interactions energy: -286.345 where: short stacking energy: -123.028 Base-Backbone interact. energy: -1.457 local terms energy: -125.235572 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -22.777 flat angles C4'-P-C4' energy: -27.390 flat angles P-C4'-P energy: -17.284 tors. eta vs tors. theta energy: -34.849 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: 7 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -405.694411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.694411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.817330 (E_RNA) where: Base-Base interactions energy: -277.817 where: short stacking energy: -131.536 Base-Backbone interact. energy: -0.000 local terms energy: -128.000003 where: bonds (distance) C4'-P energy: -22.867 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -28.052 flat angles P-C4'-P energy: -13.955 tors. eta vs tors. theta energy: -40.580 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: 8 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -399.204253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.204253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.710938 (E_RNA) where: Base-Base interactions energy: -279.200 where: short stacking energy: -131.861 Base-Backbone interact. energy: -0.076 local terms energy: -120.435345 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -16.381 flat angles C4'-P-C4' energy: -22.639 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -37.942 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -383.469723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.469723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.531582 (E_RNA) where: Base-Base interactions energy: -252.240 where: short stacking energy: -102.616 Base-Backbone interact. energy: -0.477 local terms energy: -130.814957 where: bonds (distance) C4'-P energy: -28.422 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -23.202 flat angles P-C4'-P energy: -18.022 tors. eta vs tors. theta energy: -33.935 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: 5, replica: 3 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -377.076110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.076110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.659667 (E_RNA) where: Base-Base interactions energy: -255.222 where: short stacking energy: -104.653 Base-Backbone interact. energy: -0.510 local terms energy: -121.927911 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -27.265 flat angles P-C4'-P energy: -15.998 tors. eta vs tors. theta energy: -31.349 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -377.669304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.669304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.898245 (E_RNA) where: Base-Base interactions energy: -264.148 where: short stacking energy: -118.114 Base-Backbone interact. energy: -0.073 local terms energy: -113.677135 where: bonds (distance) C4'-P energy: -17.678 bonds (distance) P-C4' energy: -22.507 flat angles C4'-P-C4' energy: -23.013 flat angles P-C4'-P energy: -16.526 tors. eta vs tors. theta energy: -33.953 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: 2 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -375.369140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.369140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.355064 (E_RNA) where: Base-Base interactions energy: -269.285 where: short stacking energy: -125.700 Base-Backbone interact. energy: -0.867 local terms energy: -106.202409 where: bonds (distance) C4'-P energy: -16.871 bonds (distance) P-C4' energy: -18.549 flat angles C4'-P-C4' energy: -19.211 flat angles P-C4'-P energy: -14.301 tors. eta vs tors. theta energy: -37.270 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -344.313245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.313245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.679116 (E_RNA) where: Base-Base interactions energy: -243.669 where: short stacking energy: -107.958 Base-Backbone interact. energy: -0.078 local terms energy: -100.932401 where: bonds (distance) C4'-P energy: -16.724 bonds (distance) P-C4' energy: -16.123 flat angles C4'-P-C4' energy: -24.784 flat angles P-C4'-P energy: -14.988 tors. eta vs tors. theta energy: -28.314 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: 483 Temperature: 1.300000 Total energy: -340.153698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.153698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.224519 (E_RNA) where: Base-Base interactions energy: -237.337 where: short stacking energy: -98.629 Base-Backbone interact. energy: -0.638 local terms energy: -102.249858 where: bonds (distance) C4'-P energy: -19.253 bonds (distance) P-C4' energy: -24.752 flat angles C4'-P-C4' energy: -19.071 flat angles P-C4'-P energy: -12.361 tors. eta vs tors. theta energy: -26.813 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: 10, replica: 1 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -329.756922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.756922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.530640 (E_RNA) where: Base-Base interactions energy: -226.513 where: short stacking energy: -96.197 Base-Backbone interact. energy: 0.591 local terms energy: -104.608660 where: bonds (distance) C4'-P energy: -20.673 bonds (distance) P-C4' energy: -23.966 flat angles C4'-P-C4' energy: -19.886 flat angles P-C4'-P energy: -15.878 tors. eta vs tors. theta energy: -24.205 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -414.660182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.660182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.014309 (E_RNA) where: Base-Base interactions energy: -280.539 where: short stacking energy: -130.070 Base-Backbone interact. energy: -0.003 local terms energy: -134.472027 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -29.204 flat angles C4'-P-C4' energy: -27.958 flat angles P-C4'-P energy: -16.770 tors. eta vs tors. theta energy: -40.056 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: 6 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -415.475909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.475909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.870443 (E_RNA) where: Base-Base interactions energy: -290.684 where: short stacking energy: -133.834 Base-Backbone interact. energy: -0.978 local terms energy: -124.208009 where: bonds (distance) C4'-P energy: -20.666 bonds (distance) P-C4' energy: -22.374 flat angles C4'-P-C4' energy: -24.022 flat angles P-C4'-P energy: -17.426 tors. eta vs tors. theta energy: -39.721 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -398.464265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.464265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.752190 (E_RNA) where: Base-Base interactions energy: -267.392 where: short stacking energy: -129.436 Base-Backbone interact. energy: -0.032 local terms energy: -131.328571 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -19.875 flat angles C4'-P-C4' energy: -27.877 flat angles P-C4'-P energy: -19.775 tors. eta vs tors. theta energy: -38.870 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -399.381281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.381281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.565564 (E_RNA) where: Base-Base interactions energy: -273.284 where: short stacking energy: -127.943 Base-Backbone interact. energy: 1.667 local terms energy: -127.948676 where: bonds (distance) C4'-P energy: -18.921 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -26.424 flat angles P-C4'-P energy: -18.330 tors. eta vs tors. theta energy: -38.538 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -397.144241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.144241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.637212 (E_RNA) where: Base-Base interactions energy: -258.568 where: short stacking energy: -118.228 Base-Backbone interact. energy: -0.002 local terms energy: -139.066679 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -29.274 flat angles C4'-P-C4' energy: -25.583 flat angles P-C4'-P energy: -19.172 tors. eta vs tors. theta energy: -40.975 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: 6, replica: 3 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -363.380367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.380367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.635251 (E_RNA) where: Base-Base interactions energy: -250.013 where: short stacking energy: -108.368 Base-Backbone interact. energy: -0.106 local terms energy: -113.516274 where: bonds (distance) C4'-P energy: -17.997 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -25.454 flat angles P-C4'-P energy: -18.817 tors. eta vs tors. theta energy: -28.583 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -353.863201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.863201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.090418 (E_RNA) where: Base-Base interactions energy: -243.493 where: short stacking energy: -109.132 Base-Backbone interact. energy: -0.054 local terms energy: -110.542985 where: bonds (distance) C4'-P energy: -20.680 bonds (distance) P-C4' energy: -17.570 flat angles C4'-P-C4' energy: -25.095 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -29.139 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: 484 Temperature: 1.250000 Total energy: -361.132411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.132411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.784132 (E_RNA) where: Base-Base interactions energy: -251.121 where: short stacking energy: -111.338 Base-Backbone interact. energy: -0.216 local terms energy: -110.447008 where: bonds (distance) C4'-P energy: -17.550 bonds (distance) P-C4' energy: -19.082 flat angles C4'-P-C4' energy: -25.284 flat angles P-C4'-P energy: -12.977 tors. eta vs tors. theta energy: -35.554 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -333.526071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.526071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.976830 (E_RNA) where: Base-Base interactions energy: -230.246 where: short stacking energy: -100.735 Base-Backbone interact. energy: -0.867 local terms energy: -102.864334 where: bonds (distance) C4'-P energy: -21.543 bonds (distance) P-C4' energy: -14.253 flat angles C4'-P-C4' energy: -25.848 flat angles P-C4'-P energy: -14.945 tors. eta vs tors. theta energy: -26.276 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: 4 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -332.467707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.467707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.277508 (E_RNA) where: Base-Base interactions energy: -244.016 where: short stacking energy: -106.286 Base-Backbone interact. energy: -0.189 local terms energy: -89.072985 where: bonds (distance) C4'-P energy: -16.948 bonds (distance) P-C4' energy: -14.329 flat angles C4'-P-C4' energy: -20.236 flat angles P-C4'-P energy: -11.400 tors. eta vs tors. theta energy: -26.161 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -418.242277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.242277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.364213 (E_RNA) where: Base-Base interactions energy: -292.100 where: short stacking energy: -131.069 Base-Backbone interact. energy: -0.995 local terms energy: -125.268364 where: bonds (distance) C4'-P energy: -15.888 bonds (distance) P-C4' energy: -23.904 flat angles C4'-P-C4' energy: -27.441 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -38.715 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -415.149860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.149860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.228042 (E_RNA) where: Base-Base interactions energy: -290.376 where: short stacking energy: -126.179 Base-Backbone interact. energy: -0.110 local terms energy: -124.742014 where: bonds (distance) C4'-P energy: -21.993 bonds (distance) P-C4' energy: -23.383 flat angles C4'-P-C4' energy: -25.984 flat angles P-C4'-P energy: -12.027 tors. eta vs tors. theta energy: -41.355 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: 8 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -404.190347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.190347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.673690 (E_RNA) where: Base-Base interactions energy: -267.964 where: short stacking energy: -130.273 Base-Backbone interact. energy: -0.336 local terms energy: -137.374163 where: bonds (distance) C4'-P energy: -21.219 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -29.253 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -39.585 Dist. restrs. and SS energy: 1.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -393.428499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.428499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.586784 (E_RNA) where: Base-Base interactions energy: -272.813 where: short stacking energy: -119.319 Base-Backbone interact. energy: -0.473 local terms energy: -120.301370 where: bonds (distance) C4'-P energy: -20.933 bonds (distance) P-C4' energy: -18.829 flat angles C4'-P-C4' energy: -27.118 flat angles P-C4'-P energy: -15.410 tors. eta vs tors. theta energy: -38.011 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -390.543968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.543968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.638261 (E_RNA) where: Base-Base interactions energy: -266.631 where: short stacking energy: -112.421 Base-Backbone interact. energy: -0.012 local terms energy: -123.994995 where: bonds (distance) C4'-P energy: -20.013 bonds (distance) P-C4' energy: -22.901 flat angles C4'-P-C4' energy: -28.864 flat angles P-C4'-P energy: -16.501 tors. eta vs tors. theta energy: -35.716 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -369.160831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.160831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.224758 (E_RNA) where: Base-Base interactions energy: -263.144 where: short stacking energy: -111.842 Base-Backbone interact. energy: -0.919 local terms energy: -105.161866 where: bonds (distance) C4'-P energy: -17.512 bonds (distance) P-C4' energy: -19.051 flat angles C4'-P-C4' energy: -23.578 flat angles P-C4'-P energy: -13.350 tors. eta vs tors. theta energy: -31.672 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: 485 Temperature: 1.200000 Total energy: -349.684317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.684317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.051417 (E_RNA) where: Base-Base interactions energy: -229.374 where: short stacking energy: -102.789 Base-Backbone interact. energy: -0.213 local terms energy: -120.465131 where: bonds (distance) C4'-P energy: -21.963 bonds (distance) P-C4' energy: -25.391 flat angles C4'-P-C4' energy: -24.216 flat angles P-C4'-P energy: -17.679 tors. eta vs tors. theta energy: -31.216 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -345.152803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.152803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.422696 (E_RNA) where: Base-Base interactions energy: -235.406 where: short stacking energy: -106.686 Base-Backbone interact. energy: -0.114 local terms energy: -109.902174 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -17.874 flat angles C4'-P-C4' energy: -21.426 flat angles P-C4'-P energy: -17.400 tors. eta vs tors. theta energy: -32.155 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: 1 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -334.768337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.768337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.901925 (E_RNA) where: Base-Base interactions energy: -231.857 where: short stacking energy: -99.253 Base-Backbone interact. energy: -0.124 local terms energy: -102.921308 where: bonds (distance) C4'-P energy: -15.923 bonds (distance) P-C4' energy: -21.642 flat angles C4'-P-C4' energy: -21.860 flat angles P-C4'-P energy: -18.631 tors. eta vs tors. theta energy: -24.865 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: 10, replica: 4 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -320.231185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.231185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.485088 (E_RNA) where: Base-Base interactions energy: -217.767 where: short stacking energy: -87.253 Base-Backbone interact. energy: -0.082 local terms energy: -102.635497 where: bonds (distance) C4'-P energy: -19.289 bonds (distance) P-C4' energy: -18.542 flat angles C4'-P-C4' energy: -22.089 flat angles P-C4'-P energy: -16.401 tors. eta vs tors. theta energy: -26.314 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: 6 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -421.255332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.255332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.458378 (E_RNA) where: Base-Base interactions energy: -289.874 where: short stacking energy: -130.336 Base-Backbone interact. energy: -0.081 local terms energy: -131.503278 where: bonds (distance) C4'-P energy: -20.824 bonds (distance) P-C4' energy: -25.000 flat angles C4'-P-C4' energy: -27.687 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -37.214 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: 7 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -409.379262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.379262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.672850 (E_RNA) where: Base-Base interactions energy: -275.937 where: short stacking energy: -124.172 Base-Backbone interact. energy: -0.545 local terms energy: -133.190626 where: bonds (distance) C4'-P energy: -23.620 bonds (distance) P-C4' energy: -22.814 flat angles C4'-P-C4' energy: -28.141 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -37.048 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -404.101203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.101203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.355245 (E_RNA) where: Base-Base interactions energy: -276.380 where: short stacking energy: -114.059 Base-Backbone interact. energy: -0.154 local terms energy: -127.821699 where: bonds (distance) C4'-P energy: -19.831 bonds (distance) P-C4' energy: -24.316 flat angles C4'-P-C4' energy: -26.478 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -36.183 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -391.005591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.005591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.374333 (E_RNA) where: Base-Base interactions energy: -268.992 where: short stacking energy: -116.544 Base-Backbone interact. energy: -0.002 local terms energy: -122.380186 where: bonds (distance) C4'-P energy: -19.934 bonds (distance) P-C4' energy: -19.867 flat angles C4'-P-C4' energy: -22.710 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -38.535 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -353.886668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.886668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.188858 (E_RNA) where: Base-Base interactions energy: -246.063 where: short stacking energy: -114.014 Base-Backbone interact. energy: -0.001 local terms energy: -108.125362 where: bonds (distance) C4'-P energy: -15.513 bonds (distance) P-C4' energy: -22.087 flat angles C4'-P-C4' energy: -26.310 flat angles P-C4'-P energy: -11.531 tors. eta vs tors. theta energy: -32.685 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -383.720471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.720471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.577994 (E_RNA) where: Base-Base interactions energy: -262.148 where: short stacking energy: -126.103 Base-Backbone interact. energy: -0.659 local terms energy: -121.771931 where: bonds (distance) C4'-P energy: -16.511 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -25.819 flat angles P-C4'-P energy: -16.402 tors. eta vs tors. theta energy: -37.371 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -363.444023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.444023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.771698 (E_RNA) where: Base-Base interactions energy: -262.342 where: short stacking energy: -111.782 Base-Backbone interact. energy: -0.806 local terms energy: -100.622927 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -17.887 flat angles C4'-P-C4' energy: -15.634 flat angles P-C4'-P energy: -10.641 tors. eta vs tors. theta energy: -32.155 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: 10 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -357.464872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.464872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.832932 (E_RNA) where: Base-Base interactions energy: -249.734 where: short stacking energy: -114.991 Base-Backbone interact. energy: -0.047 local terms energy: -108.052642 where: bonds (distance) C4'-P energy: -12.036 bonds (distance) P-C4' energy: -17.248 flat angles C4'-P-C4' energy: -28.258 flat angles P-C4'-P energy: -15.098 tors. eta vs tors. theta energy: -35.412 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -340.745273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.745273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.962637 (E_RNA) where: Base-Base interactions energy: -233.728 where: short stacking energy: -102.758 Base-Backbone interact. energy: -0.253 local terms energy: -106.981708 where: bonds (distance) C4'-P energy: -18.053 bonds (distance) P-C4' energy: -23.136 flat angles C4'-P-C4' energy: -22.354 flat angles P-C4'-P energy: -17.042 tors. eta vs tors. theta energy: -26.396 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: 10, replica: 1 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -323.166727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.166727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.304504 (E_RNA) where: Base-Base interactions energy: -223.649 where: short stacking energy: -94.755 Base-Backbone interact. energy: -0.025 local terms energy: -99.631156 where: bonds (distance) C4'-P energy: -22.316 bonds (distance) P-C4' energy: -18.992 flat angles C4'-P-C4' energy: -18.151 flat angles P-C4'-P energy: -10.951 tors. eta vs tors. theta energy: -29.221 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: 1, replica: 6 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -415.530890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.530890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.583108 (E_RNA) where: Base-Base interactions energy: -292.647 where: short stacking energy: -120.330 Base-Backbone interact. energy: -0.191 local terms energy: -122.744464 where: bonds (distance) C4'-P energy: -24.179 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -24.461 flat angles P-C4'-P energy: -15.795 tors. eta vs tors. theta energy: -34.106 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: 7 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -418.137880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.137880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.786816 (E_RNA) where: Base-Base interactions energy: -287.365 where: short stacking energy: -126.229 Base-Backbone interact. energy: -0.977 local terms energy: -130.444884 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -22.037 flat angles C4'-P-C4' energy: -26.277 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -38.089 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -405.893233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.893233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.016351 (E_RNA) where: Base-Base interactions energy: -284.306 where: short stacking energy: -125.550 Base-Backbone interact. energy: -0.018 local terms energy: -121.692553 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -21.220 flat angles C4'-P-C4' energy: -27.570 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -34.255 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -396.088221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.088221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.339143 (E_RNA) where: Base-Base interactions energy: -268.838 where: short stacking energy: -124.000 Base-Backbone interact. energy: -0.817 local terms energy: -126.683865 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -20.531 flat angles C4'-P-C4' energy: -27.590 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -35.351 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: 5 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -405.033158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.033158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.264442 (E_RNA) where: Base-Base interactions energy: -271.249 where: short stacking energy: -124.914 Base-Backbone interact. energy: -0.423 local terms energy: -133.592349 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -20.971 flat angles C4'-P-C4' energy: -25.937 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -38.456 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -388.275677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.275677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.542085 (E_RNA) where: Base-Base interactions energy: -266.650 where: short stacking energy: -123.997 Base-Backbone interact. energy: -0.051 local terms energy: -121.841766 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -24.294 flat angles C4'-P-C4' energy: -27.447 flat angles P-C4'-P energy: -9.341 tors. eta vs tors. theta energy: -37.088 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: 487 Temperature: 1.200000 Total energy: -353.380130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.380130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.256343 (E_RNA) where: Base-Base interactions energy: -234.633 where: short stacking energy: -104.508 Base-Backbone interact. energy: -0.310 local terms energy: -119.313850 where: bonds (distance) C4'-P energy: -24.962 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -24.488 flat angles P-C4'-P energy: -16.388 tors. eta vs tors. theta energy: -29.111 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -354.646571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.646571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.955472 (E_RNA) where: Base-Base interactions energy: -246.932 where: short stacking energy: -99.557 Base-Backbone interact. energy: 1.518 local terms energy: -109.541199 where: bonds (distance) C4'-P energy: -16.872 bonds (distance) P-C4' energy: -19.230 flat angles C4'-P-C4' energy: -21.217 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -31.006 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -361.401275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.401275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.655392 (E_RNA) where: Base-Base interactions energy: -254.118 where: short stacking energy: -115.426 Base-Backbone interact. energy: -0.031 local terms energy: -107.506972 where: bonds (distance) C4'-P energy: -17.909 bonds (distance) P-C4' energy: -13.646 flat angles C4'-P-C4' energy: -22.582 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -32.161 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -331.363572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.363572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.811925 (E_RNA) where: Base-Base interactions energy: -226.627 where: short stacking energy: -93.561 Base-Backbone interact. energy: -0.227 local terms energy: -104.958388 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -21.397 flat angles C4'-P-C4' energy: -15.619 flat angles P-C4'-P energy: -12.816 tors. eta vs tors. theta energy: -28.594 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: 6 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -417.437785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.437785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.482975 (E_RNA) where: Base-Base interactions energy: -285.064 where: short stacking energy: -119.842 Base-Backbone interact. energy: -0.907 local terms energy: -131.512002 where: bonds (distance) C4'-P energy: -21.725 bonds (distance) P-C4' energy: -25.353 flat angles C4'-P-C4' energy: -28.231 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -35.474 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: 7 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -411.337740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.337740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.602599 (E_RNA) where: Base-Base interactions energy: -279.828 where: short stacking energy: -125.108 Base-Backbone interact. energy: 0.019 local terms energy: -131.793311 where: bonds (distance) C4'-P energy: -24.572 bonds (distance) P-C4' energy: -26.025 flat angles C4'-P-C4' energy: -22.541 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -38.000 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -400.090021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.090021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.449153 (E_RNA) where: Base-Base interactions energy: -272.452 where: short stacking energy: -122.508 Base-Backbone interact. energy: -0.464 local terms energy: -127.533375 where: bonds (distance) C4'-P energy: -20.123 bonds (distance) P-C4' energy: -22.618 flat angles C4'-P-C4' energy: -28.894 flat angles P-C4'-P energy: -17.201 tors. eta vs tors. theta energy: -38.697 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -400.960008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.960008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.063511 (E_RNA) where: Base-Base interactions energy: -268.393 where: short stacking energy: -123.879 Base-Backbone interact. energy: -0.012 local terms energy: -132.659319 where: bonds (distance) C4'-P energy: -22.033 bonds (distance) P-C4' energy: -20.708 flat angles C4'-P-C4' energy: -27.243 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -41.031 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: 488 Temperature: 1.100000 Total energy: -398.746192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.746192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.911279 (E_RNA) where: Base-Base interactions energy: -267.798 where: short stacking energy: -121.769 Base-Backbone interact. energy: -0.043 local terms energy: -131.069885 where: bonds (distance) C4'-P energy: -23.847 bonds (distance) P-C4' energy: -23.292 flat angles C4'-P-C4' energy: -27.893 flat angles P-C4'-P energy: -16.166 tors. eta vs tors. theta energy: -39.872 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: 9 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -378.299145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.299145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.409064 (E_RNA) where: Base-Base interactions energy: -258.575 where: short stacking energy: -109.938 Base-Backbone interact. energy: -0.153 local terms energy: -119.680590 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -20.401 flat angles C4'-P-C4' energy: -24.419 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -32.943 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: 4 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -373.169068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.169068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.406333 (E_RNA) where: Base-Base interactions energy: -258.067 where: short stacking energy: -118.833 Base-Backbone interact. energy: -0.386 local terms energy: -114.952991 where: bonds (distance) C4'-P energy: -15.826 bonds (distance) P-C4' energy: -25.429 flat angles C4'-P-C4' energy: -24.176 flat angles P-C4'-P energy: -15.885 tors. eta vs tors. theta energy: -33.636 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -344.642957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.642957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.076048 (E_RNA) where: Base-Base interactions energy: -233.825 where: short stacking energy: -103.222 Base-Backbone interact. energy: 1.059 local terms energy: -112.310291 where: bonds (distance) C4'-P energy: -19.217 bonds (distance) P-C4' energy: -23.011 flat angles C4'-P-C4' energy: -23.212 flat angles P-C4'-P energy: -12.990 tors. eta vs tors. theta energy: -33.880 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: 1 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -334.043245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.043245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.104755 (E_RNA) where: Base-Base interactions energy: -229.340 where: short stacking energy: -94.267 Base-Backbone interact. energy: 0.253 local terms energy: -105.017847 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -20.706 flat angles P-C4'-P energy: -10.535 tors. eta vs tors. theta energy: -24.997 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: 10, replica: 10 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -341.445032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.445032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.712755 (E_RNA) where: Base-Base interactions energy: -235.667 where: short stacking energy: -112.207 Base-Backbone interact. energy: -0.215 local terms energy: -105.830663 where: bonds (distance) C4'-P energy: -17.529 bonds (distance) P-C4' energy: -20.899 flat angles C4'-P-C4' energy: -16.577 flat angles P-C4'-P energy: -15.448 tors. eta vs tors. theta energy: -35.378 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: 6 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -417.356024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.356024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.493578 (E_RNA) where: Base-Base interactions energy: -290.186 where: short stacking energy: -130.058 Base-Backbone interact. energy: 0.419 local terms energy: -127.726107 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -24.363 flat angles P-C4'-P energy: -16.065 tors. eta vs tors. theta energy: -36.871 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -405.380333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.380333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.795415 (E_RNA) where: Base-Base interactions energy: -278.754 where: short stacking energy: -125.966 Base-Backbone interact. energy: -0.014 local terms energy: -127.026915 where: bonds (distance) C4'-P energy: -23.334 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -24.644 flat angles P-C4'-P energy: -15.000 tors. eta vs tors. theta energy: -39.087 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -408.172321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.172321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.667825 (E_RNA) where: Base-Base interactions energy: -280.413 where: short stacking energy: -121.742 Base-Backbone interact. energy: -0.712 local terms energy: -127.542156 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -25.163 flat angles P-C4'-P energy: -16.163 tors. eta vs tors. theta energy: -38.963 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -393.535969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.535969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.018095 (E_RNA) where: Base-Base interactions energy: -259.611 where: short stacking energy: -111.589 Base-Backbone interact. energy: -0.079 local terms energy: -134.328105 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -22.723 flat angles C4'-P-C4' energy: -27.876 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -37.740 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -379.841804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.841804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.114129 (E_RNA) where: Base-Base interactions energy: -258.711 where: short stacking energy: -114.346 Base-Backbone interact. energy: -0.524 local terms energy: -120.879127 where: bonds (distance) C4'-P energy: -19.955 bonds (distance) P-C4' energy: -24.114 flat angles C4'-P-C4' energy: -27.274 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -29.849 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: 9 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -372.841438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.841438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.011117 (E_RNA) where: Base-Base interactions energy: -249.265 where: short stacking energy: -103.000 Base-Backbone interact. energy: -0.015 local terms energy: -123.730543 where: bonds (distance) C4'-P energy: -25.139 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -21.465 flat angles P-C4'-P energy: -15.847 tors. eta vs tors. theta energy: -36.006 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: 4 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -362.790862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.790862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.298972 (E_RNA) where: Base-Base interactions energy: -245.004 where: short stacking energy: -105.969 Base-Backbone interact. energy: -0.225 local terms energy: -118.069960 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -23.219 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -33.234 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -350.548548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.548548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.760694 (E_RNA) where: Base-Base interactions energy: -240.505 where: short stacking energy: -100.930 Base-Backbone interact. energy: -0.214 local terms energy: -110.041742 where: bonds (distance) C4'-P energy: -10.375 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -26.085 flat angles P-C4'-P energy: -16.475 tors. eta vs tors. theta energy: -30.187 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: 2 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -342.064765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.064765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.316834 (E_RNA) where: Base-Base interactions energy: -237.453 where: short stacking energy: -104.905 Base-Backbone interact. energy: -0.328 local terms energy: -104.536310 where: bonds (distance) C4'-P energy: -17.951 bonds (distance) P-C4' energy: -20.036 flat angles C4'-P-C4' energy: -21.008 flat angles P-C4'-P energy: -17.253 tors. eta vs tors. theta energy: -28.288 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -352.623796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.623796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.814697 (E_RNA) where: Base-Base interactions energy: -249.890 where: short stacking energy: -112.876 Base-Backbone interact. energy: -0.928 local terms energy: -101.996062 where: bonds (distance) C4'-P energy: -17.688 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -17.464 flat angles P-C4'-P energy: -8.136 tors. eta vs tors. theta energy: -35.530 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: 3 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -413.052134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.052134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.371912 (E_RNA) where: Base-Base interactions energy: -275.060 where: short stacking energy: -128.262 Base-Backbone interact. energy: -0.291 local terms energy: -138.020312 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -22.106 flat angles C4'-P-C4' energy: -27.768 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -39.627 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: 6 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -412.448795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.448795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.597489 (E_RNA) where: Base-Base interactions energy: -285.509 where: short stacking energy: -123.870 Base-Backbone interact. energy: -0.281 local terms energy: -126.807190 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -25.078 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -36.146 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: 7 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -410.705176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.705176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.088177 (E_RNA) where: Base-Base interactions energy: -279.015 where: short stacking energy: -125.504 Base-Backbone interact. energy: -0.014 local terms energy: -132.058677 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -25.548 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -38.301 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -388.304077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.304077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.355470 (E_RNA) where: Base-Base interactions energy: -264.854 where: short stacking energy: -116.928 Base-Backbone interact. energy: -0.321 local terms energy: -123.179935 where: bonds (distance) C4'-P energy: -23.124 bonds (distance) P-C4' energy: -21.801 flat angles C4'-P-C4' energy: -23.587 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -34.388 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: 9 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -380.108379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.108379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.257399 (E_RNA) where: Base-Base interactions energy: -261.627 where: short stacking energy: -112.175 Base-Backbone interact. energy: -1.263 local terms energy: -117.368028 where: bonds (distance) C4'-P energy: -20.560 bonds (distance) P-C4' energy: -22.075 flat angles C4'-P-C4' energy: -25.030 flat angles P-C4'-P energy: -15.984 tors. eta vs tors. theta energy: -33.719 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: 8 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -370.518203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.518203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.665660 (E_RNA) where: Base-Base interactions energy: -261.130 where: short stacking energy: -115.049 Base-Backbone interact. energy: -0.044 local terms energy: -109.491956 where: bonds (distance) C4'-P energy: -19.250 bonds (distance) P-C4' energy: -16.460 flat angles C4'-P-C4' energy: -25.438 flat angles P-C4'-P energy: -15.791 tors. eta vs tors. theta energy: -32.552 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -371.253937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.253937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.756222 (E_RNA) where: Base-Base interactions energy: -253.968 where: short stacking energy: -118.142 Base-Backbone interact. energy: -0.213 local terms energy: -117.574844 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -21.589 flat angles C4'-P-C4' energy: -21.868 flat angles P-C4'-P energy: -13.681 tors. eta vs tors. theta energy: -38.719 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -351.423515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.423515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.849325 (E_RNA) where: Base-Base interactions energy: -251.171 where: short stacking energy: -111.578 Base-Backbone interact. energy: 0.211 local terms energy: -100.888999 where: bonds (distance) C4'-P energy: -21.926 bonds (distance) P-C4' energy: -20.355 flat angles C4'-P-C4' energy: -20.066 flat angles P-C4'-P energy: -8.788 tors. eta vs tors. theta energy: -29.753 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -343.252012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.252012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.507430 (E_RNA) where: Base-Base interactions energy: -228.083 where: short stacking energy: -100.309 Base-Backbone interact. energy: 1.117 local terms energy: -116.540827 where: bonds (distance) C4'-P energy: -21.698 bonds (distance) P-C4' energy: -24.442 flat angles C4'-P-C4' energy: -21.583 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -28.249 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: 2 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -340.922507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.922507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.146338 (E_RNA) where: Base-Base interactions energy: -229.162 where: short stacking energy: -101.207 Base-Backbone interact. energy: 0.207 local terms energy: -112.192076 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -23.142 flat angles C4'-P-C4' energy: -26.542 flat angles P-C4'-P energy: -13.227 tors. eta vs tors. theta energy: -24.351 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -419.728712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.728712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.915142 (E_RNA) where: Base-Base interactions energy: -292.069 where: short stacking energy: -128.642 Base-Backbone interact. energy: -0.079 local terms energy: -127.766981 where: bonds (distance) C4'-P energy: -18.829 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -27.599 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -34.051 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -415.407718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.407718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.693840 (E_RNA) where: Base-Base interactions energy: -277.500 where: short stacking energy: -129.555 Base-Backbone interact. energy: -0.156 local terms energy: -138.037444 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -26.226 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -39.586 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: 6 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -403.639541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.639541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.883128 (E_RNA) where: Base-Base interactions energy: -277.591 where: short stacking energy: -126.457 Base-Backbone interact. energy: -0.717 local terms energy: -125.574859 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -22.487 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -33.994 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -388.232309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.232309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.524904 (E_RNA) where: Base-Base interactions energy: -279.691 where: short stacking energy: -115.422 Base-Backbone interact. energy: -0.017 local terms energy: -108.816673 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -18.723 flat angles C4'-P-C4' energy: -24.521 flat angles P-C4'-P energy: -10.313 tors. eta vs tors. theta energy: -33.455 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -390.765479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.765479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.814931 (E_RNA) where: Base-Base interactions energy: -269.807 where: short stacking energy: -123.083 Base-Backbone interact. energy: -0.470 local terms energy: -120.538643 where: bonds (distance) C4'-P energy: -17.993 bonds (distance) P-C4' energy: -20.529 flat angles C4'-P-C4' energy: -27.981 flat angles P-C4'-P energy: -16.992 tors. eta vs tors. theta energy: -37.043 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: 491 Temperature: 1.150000 Total energy: -383.029260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.029260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.201840 (E_RNA) where: Base-Base interactions energy: -266.789 where: short stacking energy: -117.414 Base-Backbone interact. energy: -0.560 local terms energy: -115.852285 where: bonds (distance) C4'-P energy: -18.087 bonds (distance) P-C4' energy: -19.314 flat angles C4'-P-C4' energy: -27.618 flat angles P-C4'-P energy: -17.101 tors. eta vs tors. theta energy: -33.734 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: 8 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -367.418024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.418024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.491461 (E_RNA) where: Base-Base interactions energy: -238.589 where: short stacking energy: -99.241 Base-Backbone interact. energy: -0.076 local terms energy: -128.826823 where: bonds (distance) C4'-P energy: -24.593 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -23.548 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -34.720 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: 4 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -360.508322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.508322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.088607 (E_RNA) where: Base-Base interactions energy: -245.564 where: short stacking energy: -113.070 Base-Backbone interact. energy: -0.428 local terms energy: -115.096576 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -18.937 flat angles C4'-P-C4' energy: -23.140 flat angles P-C4'-P energy: -17.564 tors. eta vs tors. theta energy: -32.485 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -357.548017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.548017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.258391 (E_RNA) where: Base-Base interactions energy: -246.439 where: short stacking energy: -114.304 Base-Backbone interact. energy: -0.017 local terms energy: -111.801891 where: bonds (distance) C4'-P energy: -15.947 bonds (distance) P-C4' energy: -24.466 flat angles C4'-P-C4' energy: -19.916 flat angles P-C4'-P energy: -17.363 tors. eta vs tors. theta energy: -34.109 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -350.394808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.394808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.717294 (E_RNA) where: Base-Base interactions energy: -240.443 where: short stacking energy: -104.436 Base-Backbone interact. energy: -0.501 local terms energy: -109.773781 where: bonds (distance) C4'-P energy: -21.102 bonds (distance) P-C4' energy: -20.621 flat angles C4'-P-C4' energy: -23.664 flat angles P-C4'-P energy: -12.111 tors. eta vs tors. theta energy: -32.276 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: 492 Temperature: 0.900000 Total energy: -414.080275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.080275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.442354 (E_RNA) where: Base-Base interactions energy: -285.172 where: short stacking energy: -122.233 Base-Backbone interact. energy: 0.142 local terms energy: -129.412442 where: bonds (distance) C4'-P energy: -19.792 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -26.664 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -37.706 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: 2, replica: 3 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -413.562731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.562731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.738056 (E_RNA) where: Base-Base interactions energy: -287.124 where: short stacking energy: -129.197 Base-Backbone interact. energy: -0.009 local terms energy: -126.604690 where: bonds (distance) C4'-P energy: -19.109 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -27.161 flat angles P-C4'-P energy: -15.788 tors. eta vs tors. theta energy: -38.941 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: 9 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -412.279935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.279935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.422986 (E_RNA) where: Base-Base interactions energy: -285.222 where: short stacking energy: -126.965 Base-Backbone interact. energy: -0.001 local terms energy: -127.200432 where: bonds (distance) C4'-P energy: -21.193 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -25.877 flat angles P-C4'-P energy: -18.830 tors. eta vs tors. theta energy: -38.386 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -383.722728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.722728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.759062 (E_RNA) where: Base-Base interactions energy: -259.397 where: short stacking energy: -118.940 Base-Backbone interact. energy: -0.004 local terms energy: -124.357901 where: bonds (distance) C4'-P energy: -18.824 bonds (distance) P-C4' energy: -22.864 flat angles C4'-P-C4' energy: -27.544 flat angles P-C4'-P energy: -18.104 tors. eta vs tors. theta energy: -37.021 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -385.067916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.067916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.559791 (E_RNA) where: Base-Base interactions energy: -267.068 where: short stacking energy: -123.592 Base-Backbone interact. energy: -0.001 local terms energy: -118.490792 where: bonds (distance) C4'-P energy: -13.488 bonds (distance) P-C4' energy: -20.295 flat angles C4'-P-C4' energy: -26.016 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -38.912 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -375.735656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.735656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.275062 (E_RNA) where: Base-Base interactions energy: -252.328 where: short stacking energy: -115.959 Base-Backbone interact. energy: -0.024 local terms energy: -123.922761 where: bonds (distance) C4'-P energy: -16.428 bonds (distance) P-C4' energy: -21.816 flat angles C4'-P-C4' energy: -27.717 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -37.649 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: 4 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -375.601993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.601993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.725352 (E_RNA) where: Base-Base interactions energy: -263.085 where: short stacking energy: -123.240 Base-Backbone interact. energy: -0.053 local terms energy: -112.587550 where: bonds (distance) C4'-P energy: -19.921 bonds (distance) P-C4' energy: -19.016 flat angles C4'-P-C4' energy: -23.028 flat angles P-C4'-P energy: -12.360 tors. eta vs tors. theta energy: -38.263 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -349.524440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.524440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.767271 (E_RNA) where: Base-Base interactions energy: -236.165 where: short stacking energy: -105.630 Base-Backbone interact. energy: -0.218 local terms energy: -113.385069 where: bonds (distance) C4'-P energy: -23.454 bonds (distance) P-C4' energy: -22.549 flat angles C4'-P-C4' energy: -21.945 flat angles P-C4'-P energy: -17.010 tors. eta vs tors. theta energy: -28.427 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -344.531655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.531655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.283421 (E_RNA) where: Base-Base interactions energy: -231.587 where: short stacking energy: -105.264 Base-Backbone interact. energy: -0.183 local terms energy: -113.513042 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -21.499 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -12.722 tors. eta vs tors. theta energy: -28.640 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: 10, replica: 10 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -360.285067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.285067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.462166 (E_RNA) where: Base-Base interactions energy: -239.531 where: short stacking energy: -104.345 Base-Backbone interact. energy: -0.743 local terms energy: -120.188347 where: bonds (distance) C4'-P energy: -18.132 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -24.123 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -32.049 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: 7 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -415.692743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.692743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.943223 (E_RNA) where: Base-Base interactions energy: -286.217 where: short stacking energy: -128.525 Base-Backbone interact. energy: -0.051 local terms energy: -129.675466 where: bonds (distance) C4'-P energy: -22.394 bonds (distance) P-C4' energy: -22.801 flat angles C4'-P-C4' energy: -28.973 flat angles P-C4'-P energy: -14.072 tors. eta vs tors. theta energy: -41.436 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -407.457605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.457605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.758638 (E_RNA) where: Base-Base interactions energy: -271.031 where: short stacking energy: -126.136 Base-Backbone interact. energy: -0.111 local terms energy: -136.616934 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -24.537 flat angles C4'-P-C4' energy: -28.001 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -41.308 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -406.245195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.245195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.466671 (E_RNA) where: Base-Base interactions energy: -276.750 where: short stacking energy: -117.922 Base-Backbone interact. energy: -0.104 local terms energy: -129.613018 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -26.094 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -36.236 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: 5 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -381.314222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.314222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.357532 (E_RNA) where: Base-Base interactions energy: -259.909 where: short stacking energy: -116.444 Base-Backbone interact. energy: -0.068 local terms energy: -121.380917 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -22.046 flat angles C4'-P-C4' energy: -27.296 flat angles P-C4'-P energy: -16.330 tors. eta vs tors. theta energy: -33.506 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: 6 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -389.676790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.676790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.810804 (E_RNA) where: Base-Base interactions energy: -273.961 where: short stacking energy: -123.778 Base-Backbone interact. energy: -0.079 local terms energy: -115.770107 where: bonds (distance) C4'-P energy: -17.873 bonds (distance) P-C4' energy: -19.392 flat angles C4'-P-C4' energy: -24.952 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -35.325 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: 493 Temperature: 1.150000 Total energy: -368.445863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.445863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.668414 (E_RNA) where: Base-Base interactions energy: -256.164 where: short stacking energy: -110.780 Base-Backbone interact. energy: -0.571 local terms energy: -111.933269 where: bonds (distance) C4'-P energy: -13.789 bonds (distance) P-C4' energy: -23.515 flat angles C4'-P-C4' energy: -27.010 flat angles P-C4'-P energy: -12.072 tors. eta vs tors. theta energy: -35.548 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -358.647095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.647095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.558531 (E_RNA) where: Base-Base interactions energy: -248.781 where: short stacking energy: -115.248 Base-Backbone interact. energy: -0.005 local terms energy: -110.772796 where: bonds (distance) C4'-P energy: -19.158 bonds (distance) P-C4' energy: -21.569 flat angles C4'-P-C4' energy: -24.489 flat angles P-C4'-P energy: -15.446 tors. eta vs tors. theta energy: -30.111 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -360.887009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.887009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.900073 (E_RNA) where: Base-Base interactions energy: -240.281 where: short stacking energy: -102.435 Base-Backbone interact. energy: 0.005 local terms energy: -120.624463 where: bonds (distance) C4'-P energy: -21.219 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -25.137 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -31.801 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: 8 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -336.381506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.381506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.595618 (E_RNA) where: Base-Base interactions energy: -231.558 where: short stacking energy: -100.542 Base-Backbone interact. energy: -0.120 local terms energy: -104.917918 where: bonds (distance) C4'-P energy: -19.616 bonds (distance) P-C4' energy: -23.286 flat angles C4'-P-C4' energy: -21.406 flat angles P-C4'-P energy: -14.014 tors. eta vs tors. theta energy: -26.597 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: 10 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -349.013122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.013122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.576981 (E_RNA) where: Base-Base interactions energy: -244.187 where: short stacking energy: -115.799 Base-Backbone interact. energy: -0.069 local terms energy: -105.320531 where: bonds (distance) C4'-P energy: -16.588 bonds (distance) P-C4' energy: -19.072 flat angles C4'-P-C4' energy: -21.597 flat angles P-C4'-P energy: -15.114 tors. eta vs tors. theta energy: -32.950 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: 1, replica: 7 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -422.330182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.330182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.533885 (E_RNA) where: Base-Base interactions energy: -297.773 where: short stacking energy: -127.362 Base-Backbone interact. energy: -0.001 local terms energy: -124.759706 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -20.740 flat angles C4'-P-C4' energy: -23.425 flat angles P-C4'-P energy: -15.514 tors. eta vs tors. theta energy: -38.755 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: 9 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -403.927353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.927353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.206911 (E_RNA) where: Base-Base interactions energy: -280.042 where: short stacking energy: -127.633 Base-Backbone interact. energy: -0.029 local terms energy: -124.136204 where: bonds (distance) C4'-P energy: -21.687 bonds (distance) P-C4' energy: -24.078 flat angles C4'-P-C4' energy: -26.685 flat angles P-C4'-P energy: -13.782 tors. eta vs tors. theta energy: -37.904 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -389.335086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.335086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.253824 (E_RNA) where: Base-Base interactions energy: -270.738 where: short stacking energy: -122.282 Base-Backbone interact. energy: -0.004 local terms energy: -119.511731 where: bonds (distance) C4'-P energy: -20.999 bonds (distance) P-C4' energy: -23.227 flat angles C4'-P-C4' energy: -23.729 flat angles P-C4'-P energy: -13.939 tors. eta vs tors. theta energy: -37.619 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -395.053294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.053294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.383168 (E_RNA) where: Base-Base interactions energy: -272.070 where: short stacking energy: -122.205 Base-Backbone interact. energy: -0.597 local terms energy: -122.715390 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -19.927 flat angles C4'-P-C4' energy: -26.625 flat angles P-C4'-P energy: -14.747 tors. eta vs tors. theta energy: -35.085 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -373.930471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.930471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.064164 (E_RNA) where: Base-Base interactions energy: -262.312 where: short stacking energy: -125.770 Base-Backbone interact. energy: -0.003 local terms energy: -111.749495 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -14.938 flat angles C4'-P-C4' energy: -25.152 flat angles P-C4'-P energy: -12.142 tors. eta vs tors. theta energy: -38.993 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: 6 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -382.775865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.775865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.078000 (E_RNA) where: Base-Base interactions energy: -264.408 where: short stacking energy: -119.950 Base-Backbone interact. energy: -0.010 local terms energy: -118.659211 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -24.364 flat angles P-C4'-P energy: -13.235 tors. eta vs tors. theta energy: -36.498 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -380.377445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.377445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.619344 (E_RNA) where: Base-Base interactions energy: -264.580 where: short stacking energy: -124.066 Base-Backbone interact. energy: -0.002 local terms energy: -116.036951 where: bonds (distance) C4'-P energy: -21.549 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -16.946 flat angles P-C4'-P energy: -11.940 tors. eta vs tors. theta energy: -40.960 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -355.200062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.200062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.961315 (E_RNA) where: Base-Base interactions energy: -238.898 where: short stacking energy: -109.986 Base-Backbone interact. energy: -0.479 local terms energy: -116.584292 where: bonds (distance) C4'-P energy: -17.202 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -24.513 flat angles P-C4'-P energy: -16.461 tors. eta vs tors. theta energy: -33.806 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -329.215231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.215231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.411267 (E_RNA) where: Base-Base interactions energy: -221.635 where: short stacking energy: -92.896 Base-Backbone interact. energy: -0.136 local terms energy: -107.640066 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -22.770 flat angles P-C4'-P energy: -17.108 tors. eta vs tors. theta energy: -22.498 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: 10, replica: 8 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -337.157503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.157503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.547503 (E_RNA) where: Base-Base interactions energy: -236.773 where: short stacking energy: -101.844 Base-Backbone interact. energy: -0.560 local terms energy: -100.214959 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -13.752 flat angles C4'-P-C4' energy: -26.096 flat angles P-C4'-P energy: -11.864 tors. eta vs tors. theta energy: -23.981 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: 1, replica: 7 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -418.171916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.171916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.604557 (E_RNA) where: Base-Base interactions energy: -292.294 where: short stacking energy: -135.010 Base-Backbone interact. energy: -0.007 local terms energy: -126.304326 where: bonds (distance) C4'-P energy: -21.425 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -26.156 flat angles P-C4'-P energy: -16.424 tors. eta vs tors. theta energy: -37.548 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: 2, replica: 9 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -411.201750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.201750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.225505 (E_RNA) where: Base-Base interactions energy: -283.309 where: short stacking energy: -125.164 Base-Backbone interact. energy: -0.010 local terms energy: -127.906358 where: bonds (distance) C4'-P energy: -22.332 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -27.069 flat angles P-C4'-P energy: -18.824 tors. eta vs tors. theta energy: -35.851 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -384.227883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.227883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.322906 (E_RNA) where: Base-Base interactions energy: -256.172 where: short stacking energy: -114.713 Base-Backbone interact. energy: -0.368 local terms energy: -128.783408 where: bonds (distance) C4'-P energy: -25.449 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -24.076 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -34.555 Dist. restrs. and SS energy: 1.095 (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: 4 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -397.470304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.470304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.676758 (E_RNA) where: Base-Base interactions energy: -262.506 where: short stacking energy: -125.854 Base-Backbone interact. energy: -0.435 local terms energy: -134.736243 where: bonds (distance) C4'-P energy: -24.609 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -26.191 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -40.214 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -386.990600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.990600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.376084 (E_RNA) where: Base-Base interactions energy: -261.591 where: short stacking energy: -117.289 Base-Backbone interact. energy: -0.470 local terms energy: -125.315718 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -24.618 flat angles C4'-P-C4' energy: -24.156 flat angles P-C4'-P energy: -17.388 tors. eta vs tors. theta energy: -36.600 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -364.154903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.154903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.290373 (E_RNA) where: Base-Base interactions energy: -249.970 where: short stacking energy: -103.007 Base-Backbone interact. energy: 1.733 local terms energy: -116.053153 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -23.425 flat angles C4'-P-C4' energy: -20.701 flat angles P-C4'-P energy: -18.073 tors. eta vs tors. theta energy: -30.259 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: 6 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -361.236247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.236247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.534806 (E_RNA) where: Base-Base interactions energy: -252.780 where: short stacking energy: -108.392 Base-Backbone interact. energy: 0.800 local terms energy: -109.555112 where: bonds (distance) C4'-P energy: -19.840 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -20.586 flat angles P-C4'-P energy: -15.559 tors. eta vs tors. theta energy: -31.669 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -345.523533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.523533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.847376 (E_RNA) where: Base-Base interactions energy: -235.696 where: short stacking energy: -106.229 Base-Backbone interact. energy: -0.149 local terms energy: -110.001544 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -23.530 flat angles C4'-P-C4' energy: -19.163 flat angles P-C4'-P energy: -12.738 tors. eta vs tors. theta energy: -31.934 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -339.859236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.859236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.968232 (E_RNA) where: Base-Base interactions energy: -239.085 where: short stacking energy: -100.958 Base-Backbone interact. energy: -0.620 local terms energy: -100.263473 where: bonds (distance) C4'-P energy: -18.016 bonds (distance) P-C4' energy: -19.646 flat angles C4'-P-C4' energy: -18.405 flat angles P-C4'-P energy: -15.720 tors. eta vs tors. theta energy: -28.476 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: 10, replica: 8 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -338.263104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.263104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.498007 (E_RNA) where: Base-Base interactions energy: -232.155 where: short stacking energy: -99.512 Base-Backbone interact. energy: -0.449 local terms energy: -105.894540 where: bonds (distance) C4'-P energy: -18.515 bonds (distance) P-C4' energy: -20.322 flat angles C4'-P-C4' energy: -23.194 flat angles P-C4'-P energy: -16.556 tors. eta vs tors. theta energy: -27.308 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -424.478042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.478042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.566995 (E_RNA) where: Base-Base interactions energy: -290.316 where: short stacking energy: -134.041 Base-Backbone interact. energy: -1.033 local terms energy: -133.218648 where: bonds (distance) C4'-P energy: -24.535 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -25.336 flat angles P-C4'-P energy: -19.584 tors. eta vs tors. theta energy: -38.418 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -419.203808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.203808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.579909 (E_RNA) where: Base-Base interactions energy: -284.614 where: short stacking energy: -123.414 Base-Backbone interact. energy: 0.747 local terms energy: -135.712001 where: bonds (distance) C4'-P energy: -24.820 bonds (distance) P-C4' energy: -24.735 flat angles C4'-P-C4' energy: -25.083 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -39.582 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: 4 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -397.550965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.550965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.606586 (E_RNA) where: Base-Base interactions energy: -270.727 where: short stacking energy: -118.499 Base-Backbone interact. energy: -0.123 local terms energy: -126.756377 where: bonds (distance) C4'-P energy: -20.301 bonds (distance) P-C4' energy: -22.815 flat angles C4'-P-C4' energy: -25.902 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -36.558 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -399.501454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.501454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.598899 (E_RNA) where: Base-Base interactions energy: -273.153 where: short stacking energy: -127.466 Base-Backbone interact. energy: -0.077 local terms energy: -126.368326 where: bonds (distance) C4'-P energy: -16.908 bonds (distance) P-C4' energy: -25.186 flat angles C4'-P-C4' energy: -26.300 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -38.729 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: 2 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -379.254049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.254049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.065060 (E_RNA) where: Base-Base interactions energy: -253.857 where: short stacking energy: -116.804 Base-Backbone interact. energy: -0.684 local terms energy: -125.524016 where: bonds (distance) C4'-P energy: -19.359 bonds (distance) P-C4' energy: -20.621 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -36.450 Dist. restrs. and SS energy: 0.811 (S_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: 496 Temperature: 1.150000 Total energy: -387.184616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.184616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.348118 (E_RNA) where: Base-Base interactions energy: -266.440 where: short stacking energy: -111.755 Base-Backbone interact. energy: -0.283 local terms energy: -120.624965 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -15.898 flat angles C4'-P-C4' energy: -23.490 flat angles P-C4'-P energy: -17.507 tors. eta vs tors. theta energy: -38.936 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: 496 Temperature: 1.200000 Total energy: -362.910382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.910382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.183281 (E_RNA) where: Base-Base interactions energy: -248.488 where: short stacking energy: -113.968 Base-Backbone interact. energy: -0.607 local terms energy: -114.088208 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -18.161 flat angles C4'-P-C4' energy: -25.950 flat angles P-C4'-P energy: -16.302 tors. eta vs tors. theta energy: -33.675 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: 496 Temperature: 1.250000 Total energy: -353.073927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.073927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.193247 (E_RNA) where: Base-Base interactions energy: -239.011 where: short stacking energy: -107.216 Base-Backbone interact. energy: 0.050 local terms energy: -114.232515 where: bonds (distance) C4'-P energy: -21.123 bonds (distance) P-C4' energy: -20.894 flat angles C4'-P-C4' energy: -27.321 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: -27.662 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: 1 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -340.209949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.209949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.579681 (E_RNA) where: Base-Base interactions energy: -227.033 where: short stacking energy: -104.065 Base-Backbone interact. energy: -0.644 local terms energy: -112.902393 where: bonds (distance) C4'-P energy: -19.031 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -26.321 flat angles P-C4'-P energy: -13.976 tors. eta vs tors. theta energy: -28.082 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -312.036188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.036188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.496739 (E_RNA) where: Base-Base interactions energy: -215.559 where: short stacking energy: -89.990 Base-Backbone interact. energy: -0.440 local terms energy: -96.498388 where: bonds (distance) C4'-P energy: -16.875 bonds (distance) P-C4' energy: -24.211 flat angles C4'-P-C4' energy: -20.687 flat angles P-C4'-P energy: -14.663 tors. eta vs tors. theta energy: -20.062 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -425.512139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.512139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.673779 (E_RNA) where: Base-Base interactions energy: -292.837 where: short stacking energy: -133.145 Base-Backbone interact. energy: -1.179 local terms energy: -131.657804 where: bonds (distance) C4'-P energy: -26.630 bonds (distance) P-C4' energy: -21.332 flat angles C4'-P-C4' energy: -24.777 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -39.160 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -407.837070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.837070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.923271 (E_RNA) where: Base-Base interactions energy: -283.015 where: short stacking energy: -129.698 Base-Backbone interact. energy: -0.186 local terms energy: -124.722313 where: bonds (distance) C4'-P energy: -25.164 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -23.049 flat angles P-C4'-P energy: -14.337 tors. eta vs tors. theta energy: -36.764 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: 4 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -399.450972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.450972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.715844 (E_RNA) where: Base-Base interactions energy: -271.355 where: short stacking energy: -124.297 Base-Backbone interact. energy: -0.028 local terms energy: -128.332843 where: bonds (distance) C4'-P energy: -25.070 bonds (distance) P-C4' energy: -21.888 flat angles C4'-P-C4' energy: -26.075 flat angles P-C4'-P energy: -18.237 tors. eta vs tors. theta energy: -37.062 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -402.809175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.809175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.250753 (E_RNA) where: Base-Base interactions energy: -271.523 where: short stacking energy: -125.586 Base-Backbone interact. energy: -0.148 local terms energy: -131.580123 where: bonds (distance) C4'-P energy: -23.571 bonds (distance) P-C4' energy: -22.205 flat angles C4'-P-C4' energy: -27.267 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -36.777 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -387.452671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.452671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.883537 (E_RNA) where: Base-Base interactions energy: -263.385 where: short stacking energy: -123.822 Base-Backbone interact. energy: -0.072 local terms energy: -124.426019 where: bonds (distance) C4'-P energy: -19.990 bonds (distance) P-C4' energy: -20.949 flat angles C4'-P-C4' energy: -28.177 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: -38.126 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -372.693668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.693668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.764245 (E_RNA) where: Base-Base interactions energy: -256.314 where: short stacking energy: -118.514 Base-Backbone interact. energy: -0.063 local terms energy: -116.387218 where: bonds (distance) C4'-P energy: -20.453 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -24.240 flat angles P-C4'-P energy: -17.009 tors. eta vs tors. theta energy: -31.017 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: 3 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -365.109370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.109370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.366906 (E_RNA) where: Base-Base interactions energy: -257.242 where: short stacking energy: -116.663 Base-Backbone interact. energy: -0.642 local terms energy: -107.483140 where: bonds (distance) C4'-P energy: -20.241 bonds (distance) P-C4' energy: -20.313 flat angles C4'-P-C4' energy: -18.108 flat angles P-C4'-P energy: -16.091 tors. eta vs tors. theta energy: -32.730 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: 1 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -364.868793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.868793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.280779 (E_RNA) where: Base-Base interactions energy: -249.620 where: short stacking energy: -114.564 Base-Backbone interact. energy: -0.576 local terms energy: -115.084923 where: bonds (distance) C4'-P energy: -19.047 bonds (distance) P-C4' energy: -20.734 flat angles C4'-P-C4' energy: -26.319 flat angles P-C4'-P energy: -15.484 tors. eta vs tors. theta energy: -33.501 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -344.707812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.707812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.109331 (E_RNA) where: Base-Base interactions energy: -243.122 where: short stacking energy: -102.562 Base-Backbone interact. energy: -0.145 local terms energy: -101.842713 where: bonds (distance) C4'-P energy: -17.314 bonds (distance) P-C4' energy: -18.721 flat angles C4'-P-C4' energy: -23.587 flat angles P-C4'-P energy: -14.682 tors. eta vs tors. theta energy: -27.539 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -328.797624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.797624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.943574 (E_RNA) where: Base-Base interactions energy: -233.686 where: short stacking energy: -97.648 Base-Backbone interact. energy: -0.230 local terms energy: -95.027632 where: bonds (distance) C4'-P energy: -10.975 bonds (distance) P-C4' energy: -22.496 flat angles C4'-P-C4' energy: -24.460 flat angles P-C4'-P energy: -16.260 tors. eta vs tors. theta energy: -20.836 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: 9 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -409.378466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.378466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.396492 (E_RNA) where: Base-Base interactions energy: -282.477 where: short stacking energy: -132.894 Base-Backbone interact. energy: -0.947 local terms energy: -125.972552 where: bonds (distance) C4'-P energy: -19.424 bonds (distance) P-C4' energy: -24.733 flat angles C4'-P-C4' energy: -25.899 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -36.024 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: 7 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -409.436515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.436515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.484019 (E_RNA) where: Base-Base interactions energy: -279.487 where: short stacking energy: -133.009 Base-Backbone interact. energy: -0.001 local terms energy: -129.995495 where: bonds (distance) C4'-P energy: -24.990 bonds (distance) P-C4' energy: -25.774 flat angles C4'-P-C4' energy: -24.826 flat angles P-C4'-P energy: -15.386 tors. eta vs tors. theta energy: -39.020 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: 498 Temperature: 1.000000 Total energy: -404.327816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.327816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.505261 (E_RNA) where: Base-Base interactions energy: -275.229 where: short stacking energy: -127.098 Base-Backbone interact. energy: -0.624 local terms energy: -128.651998 where: bonds (distance) C4'-P energy: -19.538 bonds (distance) P-C4' energy: -21.480 flat angles C4'-P-C4' energy: -27.973 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -39.726 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: 498 Temperature: 1.050000 Total energy: -385.647450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.647450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.022133 (E_RNA) where: Base-Base interactions energy: -263.960 where: short stacking energy: -118.022 Base-Backbone interact. energy: 0.170 local terms energy: -122.232080 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -21.889 flat angles C4'-P-C4' energy: -26.211 flat angles P-C4'-P energy: -16.381 tors. eta vs tors. theta energy: -35.691 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -383.293862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.293862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.511796 (E_RNA) where: Base-Base interactions energy: -268.523 where: short stacking energy: -125.538 Base-Backbone interact. energy: -0.276 local terms energy: -114.712590 where: bonds (distance) C4'-P energy: -12.301 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -23.840 flat angles P-C4'-P energy: -17.254 tors. eta vs tors. theta energy: -36.704 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: 498 Temperature: 1.150000 Total energy: -356.037964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.037964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.290467 (E_RNA) where: Base-Base interactions energy: -246.850 where: short stacking energy: -114.458 Base-Backbone interact. energy: -0.051 local terms energy: -109.388837 where: bonds (distance) C4'-P energy: -19.128 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -25.542 flat angles P-C4'-P energy: -12.377 tors. eta vs tors. theta energy: -30.181 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -364.010226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.010226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.112437 (E_RNA) where: Base-Base interactions energy: -248.702 where: short stacking energy: -103.262 Base-Backbone interact. energy: -0.095 local terms energy: -115.314900 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -21.209 flat angles C4'-P-C4' energy: -24.241 flat angles P-C4'-P energy: -17.012 tors. eta vs tors. theta energy: -31.464 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -358.922248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.922248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.102315 (E_RNA) where: Base-Base interactions energy: -249.565 where: short stacking energy: -115.083 Base-Backbone interact. energy: -0.020 local terms energy: -109.517593 where: bonds (distance) C4'-P energy: -16.921 bonds (distance) P-C4' energy: -22.021 flat angles C4'-P-C4' energy: -24.972 flat angles P-C4'-P energy: -14.368 tors. eta vs tors. theta energy: -31.236 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -332.100746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.100746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.296205 (E_RNA) where: Base-Base interactions energy: -240.130 where: short stacking energy: -99.866 Base-Backbone interact. energy: -0.431 local terms energy: -91.735157 where: bonds (distance) C4'-P energy: -10.920 bonds (distance) P-C4' energy: -21.207 flat angles C4'-P-C4' energy: -22.846 flat angles P-C4'-P energy: -14.595 tors. eta vs tors. theta energy: -22.167 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: 6 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -340.544623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.544623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.909653 (E_RNA) where: Base-Base interactions energy: -236.998 where: short stacking energy: -106.410 Base-Backbone interact. energy: -0.105 local terms energy: -103.806550 where: bonds (distance) C4'-P energy: -21.889 bonds (distance) P-C4' energy: -19.101 flat angles C4'-P-C4' energy: -18.342 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -25.992 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: 9 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -409.174556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.174556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.341623 (E_RNA) where: Base-Base interactions energy: -282.223 where: short stacking energy: -131.475 Base-Backbone interact. energy: -0.594 local terms energy: -126.524702 where: bonds (distance) C4'-P energy: -18.672 bonds (distance) P-C4' energy: -22.188 flat angles C4'-P-C4' energy: -28.313 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: -38.262 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -407.588027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.588027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.949428 (E_RNA) where: Base-Base interactions energy: -278.815 where: short stacking energy: -129.364 Base-Backbone interact. energy: -0.422 local terms energy: -128.712395 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -25.334 flat angles C4'-P-C4' energy: -25.030 flat angles P-C4'-P energy: -18.732 tors. eta vs tors. theta energy: -37.828 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: 499 Temperature: 1.000000 Total energy: -400.646892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.646892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.926013 (E_RNA) where: Base-Base interactions energy: -269.476 where: short stacking energy: -125.241 Base-Backbone interact. energy: -0.949 local terms energy: -130.500943 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -22.575 flat angles C4'-P-C4' energy: -28.792 flat angles P-C4'-P energy: -17.192 tors. eta vs tors. theta energy: -39.376 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -396.287965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.287965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.421886 (E_RNA) where: Base-Base interactions energy: -271.064 where: short stacking energy: -122.594 Base-Backbone interact. energy: -0.006 local terms energy: -125.351492 where: bonds (distance) C4'-P energy: -23.793 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -25.149 flat angles P-C4'-P energy: -17.267 tors. eta vs tors. theta energy: -34.233 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -371.412699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.412699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.501393 (E_RNA) where: Base-Base interactions energy: -249.422 where: short stacking energy: -118.641 Base-Backbone interact. energy: -0.076 local terms energy: -122.004057 where: bonds (distance) C4'-P energy: -21.363 bonds (distance) P-C4' energy: -20.708 flat angles C4'-P-C4' energy: -24.481 flat angles P-C4'-P energy: -18.650 tors. eta vs tors. theta energy: -36.802 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: 499 Temperature: 1.150000 Total energy: -382.713241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.713241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.023968 (E_RNA) where: Base-Base interactions energy: -269.889 where: short stacking energy: -129.165 Base-Backbone interact. energy: -0.716 local terms energy: -112.418805 where: bonds (distance) C4'-P energy: -16.255 bonds (distance) P-C4' energy: -19.750 flat angles C4'-P-C4' energy: -19.799 flat angles P-C4'-P energy: -20.147 tors. eta vs tors. theta energy: -36.467 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -357.920709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.920709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.197870 (E_RNA) where: Base-Base interactions energy: -251.163 where: short stacking energy: -107.257 Base-Backbone interact. energy: -0.952 local terms energy: -106.083038 where: bonds (distance) C4'-P energy: -19.289 bonds (distance) P-C4' energy: -19.782 flat angles C4'-P-C4' energy: -20.336 flat angles P-C4'-P energy: -17.063 tors. eta vs tors. theta energy: -29.614 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: 499 Temperature: 1.250000 Total energy: -320.877634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.877634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.241753 (E_RNA) where: Base-Base interactions energy: -233.749 where: short stacking energy: -96.970 Base-Backbone interact. energy: -0.337 local terms energy: -88.156481 where: bonds (distance) C4'-P energy: -11.386 bonds (distance) P-C4' energy: -19.963 flat angles C4'-P-C4' energy: -19.024 flat angles P-C4'-P energy: -10.307 tors. eta vs tors. theta energy: -27.476 Dist. restrs. and SS energy: 1.364 (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: 3 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -346.021721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.021721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.108422 (E_RNA) where: Base-Base interactions energy: -237.058 where: short stacking energy: -99.604 Base-Backbone interact. energy: -0.046 local terms energy: -109.004526 where: bonds (distance) C4'-P energy: -19.165 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -22.159 flat angles P-C4'-P energy: -16.009 tors. eta vs tors. theta energy: -28.630 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: 6 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -331.555150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.555150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.643644 (E_RNA) where: Base-Base interactions energy: -234.201 where: short stacking energy: -106.082 Base-Backbone interact. energy: -0.003 local terms energy: -98.439897 where: bonds (distance) C4'-P energy: -10.358 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -19.205 flat angles P-C4'-P energy: -11.196 tors. eta vs tors. theta energy: -32.630 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) out arg RESULTS//1/pepe-e1f9244b_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 9 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -397.559667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.559667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.612836 (E_RNA) where: Base-Base interactions energy: -263.257 where: short stacking energy: -118.933 Base-Backbone interact. energy: -0.672 local terms energy: -133.683923 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -14.477 tors. eta vs tors. theta energy: -34.704 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: 4 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -413.859132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.859132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.130606 (E_RNA) where: Base-Base interactions energy: -289.237 where: short stacking energy: -133.255 Base-Backbone interact. energy: -0.044 local terms energy: -124.849514 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -20.206 flat angles C4'-P-C4' energy: -24.296 flat angles P-C4'-P energy: -16.570 tors. eta vs tors. theta energy: -38.694 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -412.526482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.526482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.860601 (E_RNA) where: Base-Base interactions energy: -278.150 where: short stacking energy: -128.795 Base-Backbone interact. energy: -0.316 local terms energy: -134.395061 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -26.860 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -17.603 tors. eta vs tors. theta energy: -35.740 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -394.235934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.235934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.476814 (E_RNA) where: Base-Base interactions energy: -266.318 where: short stacking energy: -121.910 Base-Backbone interact. energy: -0.007 local terms energy: -128.151608 where: bonds (distance) C4'-P energy: -24.344 bonds (distance) P-C4' energy: -21.332 flat angles C4'-P-C4' energy: -25.364 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -36.276 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: 1 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -388.196111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.196111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.396613 (E_RNA) where: Base-Base interactions energy: -268.414 where: short stacking energy: -122.517 Base-Backbone interact. energy: -0.126 local terms energy: -119.857411 where: bonds (distance) C4'-P energy: -20.507 bonds (distance) P-C4' energy: -20.614 flat angles C4'-P-C4' energy: -24.891 flat angles P-C4'-P energy: -16.236 tors. eta vs tors. theta energy: -37.609 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -354.851186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.851186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.977869 (E_RNA) where: Base-Base interactions energy: -244.304 where: short stacking energy: -109.436 Base-Backbone interact. energy: -0.054 local terms energy: -110.620187 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -19.546 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -32.957 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -347.139955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.139955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.430382 (E_RNA) where: Base-Base interactions energy: -241.588 where: short stacking energy: -97.281 Base-Backbone interact. energy: -0.453 local terms energy: -105.389884 where: bonds (distance) C4'-P energy: -22.949 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -16.745 flat angles P-C4'-P energy: -14.741 tors. eta vs tors. theta energy: -27.582 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -349.239441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.239441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.503287 (E_RNA) where: Base-Base interactions energy: -238.702 where: short stacking energy: -110.379 Base-Backbone interact. energy: -1.359 local terms energy: -109.442146 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -18.456 flat angles C4'-P-C4' energy: -16.544 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: -30.818 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: 3 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -339.347685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.347685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.510512 (E_RNA) where: Base-Base interactions energy: -239.254 where: short stacking energy: -97.326 Base-Backbone interact. energy: -0.232 local terms energy: -100.025304 where: bonds (distance) C4'-P energy: -15.540 bonds (distance) P-C4' energy: -16.261 flat angles C4'-P-C4' energy: -22.352 flat angles P-C4'-P energy: -17.992 tors. eta vs tors. theta energy: -27.881 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -323.351214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.351214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.512185 (E_RNA) where: Base-Base interactions energy: -236.134 where: short stacking energy: -100.574 Base-Backbone interact. energy: 0.603 local terms energy: -87.980617 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -13.901 flat angles C4'-P-C4' energy: -20.326 flat angles P-C4'-P energy: -12.195 tors. eta vs tors. theta energy: -20.548 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) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 9 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -417.142781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.142781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.167341 (E_RNA) where: Base-Base interactions energy: -276.762 where: short stacking energy: -131.852 Base-Backbone interact. energy: -0.351 local terms energy: -140.054160 where: bonds (distance) C4'-P energy: -28.765 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -25.401 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -43.038 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: 4 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -407.802369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.802369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.918865 (E_RNA) where: Base-Base interactions energy: -282.013 where: short stacking energy: -129.876 Base-Backbone interact. energy: -0.004 local terms energy: -125.902688 where: bonds (distance) C4'-P energy: -24.970 bonds (distance) P-C4' energy: -23.361 flat angles C4'-P-C4' energy: -24.362 flat angles P-C4'-P energy: -14.841 tors. eta vs tors. theta energy: -38.369 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -404.188354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.188354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.417522 (E_RNA) where: Base-Base interactions energy: -273.179 where: short stacking energy: -126.259 Base-Backbone interact. energy: -0.169 local terms energy: -131.069640 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -14.969 tors. eta vs tors. theta energy: -36.088 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: 1 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -404.305864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.305864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.474213 (E_RNA) where: Base-Base interactions energy: -273.972 where: short stacking energy: -125.982 Base-Backbone interact. energy: -1.231 local terms energy: -129.271263 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -24.873 flat angles P-C4'-P energy: -14.319 tors. eta vs tors. theta energy: -36.805 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: 7 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -391.241916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.241916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.420583 (E_RNA) where: Base-Base interactions energy: -277.030 where: short stacking energy: -121.910 Base-Backbone interact. energy: 0.810 local terms energy: -115.200500 where: bonds (distance) C4'-P energy: -17.877 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -25.807 flat angles P-C4'-P energy: -11.525 tors. eta vs tors. theta energy: -36.650 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: 8 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -361.069475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.069475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.218984 (E_RNA) where: Base-Base interactions energy: -253.483 where: short stacking energy: -101.923 Base-Backbone interact. energy: -0.038 local terms energy: -107.697999 where: bonds (distance) C4'-P energy: -15.960 bonds (distance) P-C4' energy: -22.487 flat angles C4'-P-C4' energy: -23.814 flat angles P-C4'-P energy: -14.138 tors. eta vs tors. theta energy: -31.300 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: 5 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -365.863154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.863154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.169690 (E_RNA) where: Base-Base interactions energy: -244.865 where: short stacking energy: -110.365 Base-Backbone interact. energy: -0.101 local terms energy: -121.203265 where: bonds (distance) C4'-P energy: -20.969 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -23.725 flat angles P-C4'-P energy: -17.105 tors. eta vs tors. theta energy: -35.686 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -351.863840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.863840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.033698 (E_RNA) where: Base-Base interactions energy: -235.602 where: short stacking energy: -102.720 Base-Backbone interact. energy: -0.399 local terms energy: -116.032467 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -19.728 flat angles C4'-P-C4' energy: -25.637 flat angles P-C4'-P energy: -17.103 tors. eta vs tors. theta energy: -31.611 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: 2 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -326.377605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.377605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.750504 (E_RNA) where: Base-Base interactions energy: -230.655 where: short stacking energy: -98.876 Base-Backbone interact. energy: -0.176 local terms energy: -95.919037 where: bonds (distance) C4'-P energy: -2.304 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -22.380 flat angles P-C4'-P energy: -15.364 tors. eta vs tors. theta energy: -29.876 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: 6 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -319.910297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.910297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.287066 (E_RNA) where: Base-Base interactions energy: -227.681 where: short stacking energy: -92.809 Base-Backbone interact. energy: 0.097 local terms energy: -92.703602 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -22.838 flat angles C4'-P-C4' energy: -20.123 flat angles P-C4'-P energy: -7.812 tors. eta vs tors. theta energy: -20.553 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) replica 9 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 18243973 moves confirmed later: 19969952 all moves confirmed: 38213925 percent of confirmed moves: 4.776741 current total energy: -370.872240 recalc. total energy: -370.872240 replica 4 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 18128003 moves confirmed later: 19815113 all moves confirmed: 37943116 percent of confirmed moves: 4.742890 current total energy: -366.796773 recalc. total energy: -366.796773 replica 1 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 18201925 moves confirmed later: 19892017 all moves confirmed: 38093942 percent of confirmed moves: 4.761743 current total energy: -352.879914 recalc. total energy: -352.879914 replica 10 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 17778823 moves confirmed later: 19347014 all moves confirmed: 37125837 percent of confirmed moves: 4.640730 current total energy: -381.641032 recalc. total energy: -381.641032 replica 7 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 17341490 moves confirmed later: 18745611 all moves confirmed: 36087101 percent of confirmed moves: 4.510888 current total energy: -357.309361 recalc. total energy: -357.309361 replica 8 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 17991460 moves confirmed later: 19622046 all moves confirmed: 37613506 percent of confirmed moves: 4.701688 current total energy: -324.375291 recalc. total energy: -324.375291 replica 3 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 18850595 moves confirmed later: 20781688 all moves confirmed: 39632283 percent of confirmed moves: 4.954035 current total energy: -269.876372 recalc. total energy: -269.876372 replica 5 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 17693200 moves confirmed later: 19226243 all moves confirmed: 36919443 percent of confirmed moves: 4.614930 current total energy: -289.193020 recalc. total energy: -289.193020 replica 6 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 17528531 moves confirmed later: 19008610 all moves confirmed: 36537141 percent of confirmed moves: 4.567143 current total energy: -276.487431 recalc. total energy: -276.487431 replica 2 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 18408149 moves confirmed later: 20193665 all moves confirmed: 38601814 percent of confirmed moves: 4.825227 current total energy: -268.010081 recalc. total energy: -268.010081 Time of doing 8000000 iterations: 4559.226 seconds